diff --git a/docs/CHANGES.md b/docs/CHANGES.md index 041c6fc3b4b..145de57d5b3 100644 --- a/docs/CHANGES.md +++ b/docs/CHANGES.md @@ -6,6 +6,14 @@ nav_order: 4 # Changelog +## v2024.9.17.1 + +- Emergency release No. 2 to fix yet another regression in chempot diagram. (Thanks @yang-ruoxi for fixing.) + +## v2024.9.17 + +- Emergency release to fix broken phase diagram plotting due to completely unnecessary refactoring. (Thanks @yang-ruoxi for fixing.) + ## v2024.9.10 💥 **Breaking**: NumPy/Cython integer type changed from `np.long`/`np.int_` to int64 on Windows to align with NumPy 2.x, [changing the default integer type to int64 on Windows 64-bit systems](https://numpy.org/doc/stable/release/2.0.0-notes.html) in favor of the platform-dependent `np.int_` type. diff --git a/docs/addons.md b/docs/addons.md index deb635d4019..991c6d94c42 100644 --- a/docs/addons.md +++ b/docs/addons.md @@ -43,3 +43,4 @@ look at [pymatgen dependents](https://github.com/materialsproject/pymatgen/netwo * [Matbench Discovery](https://github.com/janosh/matbench-discovery): Benchmark for machine learning crystal stability prediction. * [matgl](https://github.com/materialsvirtuallab/matgl): Graph deep learning library for materials. Implements M3GNet and MEGNet in DGL and Pytorch with more to come. * [chgnet](https://github.com/CederGroupHub/chgnet): Pretrained universal neural network potential for charge-informed atomistic modeling. +* [DebyeCalculator](https://github.com/FrederikLizakJohansen/DebyeCalculator): A vectorised implementation of the Debye Scattering Equation on CPU and GPU. diff --git a/docs/modules.html b/docs/modules.html index c3d429ad453..1a0c5865ee9 100644 --- a/docs/modules.html +++ b/docs/modules.html @@ -4,7 +4,7 @@ - pymatgen — pymatgen 2024.8.9 documentation + pymatgen — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -38,7 +38,7 @@
- 2024.8.9 + 2024.7.18
@@ -3216,51 +3216,7 @@

pymatgen
  • seebeck_spb()
    • -
  • pymatgen.electronic_structure.boltztrap2 module -
    • +
  • pymatgen.electronic_structure.boltztrap2 module
  • pymatgen.electronic_structure.cohp module
    • Cohp
      • Cohp.as_dict()
        • @@ -4914,11 +4870,7 @@

        pymatgen
      • pymatgen.optimization package
        • Submodules
        • pymatgen.optimization.linear_assignment module
        • pymatgen.optimization.neighbors module
          • -
        • SymmetryUndetermined
          • +
        • SymmetryUndeterminedError
        • cluster_sites()
        • generate_full_symmops()
        • iterative_symmetrize()
          • diff --git a/docs/pymatgen.alchemy.html b/docs/pymatgen.alchemy.html index 70a81f96363..a7c15ebc27b 100644 --- a/docs/pymatgen.alchemy.html +++ b/docs/pymatgen.alchemy.html @@ -4,7 +4,7 @@ - pymatgen.alchemy package — pymatgen 2024.8.9 documentation + pymatgen.alchemy package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
          - 2024.8.9 + 2024.7.18
          @@ -175,13 +175,13 @@

          Submodules
          -class AbstractStructureFilter[source]
          +class AbstractStructureFilter[source]

          Bases: MSONable, ABC

          Structures that return True when passed to the test() method are retained during transmutation. Those that return False are removed.

          -abstract test(structure: Structure)[source]
          +abstract test(structure: Structure)[source]

          Structures that return true are kept in the Transmuter object during filtering.

          Parameters:
          @@ -200,7 +200,7 @@

          Submodules
          -class ChargeBalanceFilter[source]
          +class ChargeBalanceFilter[source]

          Bases: AbstractStructureFilter

          This filter removes structures that are not charge balanced from the transmuter. This only works if the structure is oxidation state @@ -209,7 +209,7 @@

          Submodules
          -test(structure: Structure)[source]
          +test(structure: Structure)[source]

          True if structure is neutral.

          @@ -217,7 +217,7 @@

          Submodules
          -class ContainsSpecieFilter(species, strict_compare=False, AND=True, exclude=False)[source]
          +class ContainsSpecieFilter(species, strict_compare=False, AND=True, exclude=False)[source]

          Bases: AbstractStructureFilter

          Filter for structures containing certain elements or species. By default compares by atomic number.

          @@ -235,13 +235,13 @@

          Submodules
          -as_dict() → dict[source]
          +as_dict() → dict[source]

          Get MSONable dict.

          -classmethod from_dict(dct: dict) → Self[source]
          +classmethod from_dict(dct: dict) → Self[source]
          Parameters:

          dct (dict) – Dict representation.

          @@ -254,7 +254,7 @@

          Submodules
          -test(structure: Structure)[source]
          +test(structure: Structure)[source]

          True if structure does not contain specified species.

          @@ -262,7 +262,7 @@

          Submodules
          -class RemoveDuplicatesFilter(structure_matcher: dict | StructureMatcher | None = None, symprec: float | None = None)[source]
          +class RemoveDuplicatesFilter(structure_matcher: dict | StructureMatcher | None = None, symprec: float | None = None)[source]

          Bases: AbstractStructureFilter

          This filter removes exact duplicate structures from the transmuter.

          Remove duplicate structures based on the structure matcher @@ -280,7 +280,7 @@

          Submodules
          -test(structure: Structure) → bool[source]
          +test(structure: Structure) → bool[source]
          Parameters:

          structure (Structure) – Input structure to test.

          @@ -298,7 +298,7 @@

          Submodules
          -class RemoveExistingFilter(existing_structures, structure_matcher=None, symprec=None)[source]
          +class RemoveExistingFilter(existing_structures: list[Structure], structure_matcher: dict | StructureMatcher | None = None, symprec: float | None = None)[source]

          Bases: AbstractStructureFilter

          This filter removes structures existing in a given list from the transmuter.

          Remove existing structures based on the structure matcher @@ -306,24 +306,24 @@

          Submodules
          Parameters:

          -as_dict()[source]
          +as_dict()[source]

          Get MSONable dict.

          -test(structure: Structure)[source]
          +test(structure: Structure)[source]

          True if structure is not in existing list.

          @@ -331,7 +331,7 @@

          Submodules
          -class SpecieProximityFilter(specie_and_min_dist_dict)[source]
          +class SpecieProximityFilter(specie_and_min_dist_dict)[source]

          Bases: AbstractStructureFilter

          This filter removes structures that have certain species that are too close together.

          @@ -346,13 +346,13 @@

          Submodules
          -as_dict()[source]
          +as_dict()[source]

          Get MSONable dict.

          -classmethod from_dict(dct: dict) → Self[source]
          +classmethod from_dict(dct: dict) → Self[source]
          Parameters:

          dct (dict) – Dict representation.

          @@ -365,7 +365,7 @@

          Submodules
          -test(structure: Structure)[source]
          +test(structure: Structure)[source]

          True if structure does not contain species within specified distances.

          @@ -373,7 +373,7 @@

          Submodules
          -class SpeciesMaxDistFilter(sp1, sp2, max_dist)[source]
          +class SpeciesMaxDistFilter(sp1, sp2, max_dist)[source]

          Bases: AbstractStructureFilter

          This filter removes structures that do have two particular species that are not nearest neighbors by a predefined max_dist. For instance, if you are @@ -393,7 +393,7 @@

          Submodules
          -test(structure: Structure)[source]
          +test(structure: Structure)[source]

          True if structure contains the two species but their distance is greater than max_dist.

          @@ -407,7 +407,7 @@

          Submodules
          -class TransformedStructure(structure: Structure, transformations: AbstractTransformation | Sequence[AbstractTransformation] | None = None, history: list[AbstractTransformation | dict[str, Any]] | None = None, other_parameters: dict[str, Any] | None = None)[source]
          +class TransformedStructure(structure: Structure, transformations: AbstractTransformation | Sequence[AbstractTransformation] | None = None, history: list[AbstractTransformation | dict[str, Any]] | None = None, other_parameters: dict[str, Any] | None = None)[source]

          Bases: MSONable

          Container for new structures that include history of transformations.

          Each transformed structure is made up of a sequence of structures with @@ -417,7 +417,7 @@

          SubmodulesParameters:

          • structure (Structure) – Input structure

            • -

          • transformations (list[Transformation]) – List of transformations to apply.

            • +

          • transformations (list[Transformation]) – Transformations to apply.

          • history (list[Transformation]) – Previous history.

          • other_parameters (dict) – Additional parameters to be added.

          @@ -425,7 +425,7 @@

          Submodules
          -append_filter(structure_filter: AbstractStructureFilter) → None[source]
          +append_filter(structure_filter: AbstractStructureFilter) → None[source]

          Add a filter.

          Parameters:
          @@ -437,7 +437,7 @@

          Submodules
          -append_transformation(transformation, return_alternatives: bool = False, clear_redo: bool = True) → list[TransformedStructure] | None[source]
          +append_transformation(transformation, return_alternatives: bool = False, clear_redo: bool = True) → list[TransformedStructure] | None[source]

          Append a transformation to the TransformedStructure.

          Parameters:
          @@ -459,13 +459,13 @@

          Submodules
          -as_dict() → dict[str, Any][source]
          +as_dict() → dict[str, Any][source]

          Dict representation of the TransformedStructure.

          -extend_transformations(transformations: list[AbstractTransformation], return_alternatives: bool = False) → None[source]
          +extend_transformations(transformations: list[AbstractTransformation], return_alternatives: bool = False) → None[source]

          Extend a sequence of transformations to the TransformedStructure.

          Parameters:
          @@ -482,7 +482,7 @@

          Submodules
          -classmethod from_cif_str(cif_string: str, transformations: list[AbstractTransformation] | None = None, primitive: bool = True, occupancy_tolerance: float = 1.0) → Self[source]
          +classmethod from_cif_str(cif_string: str, transformations: list[AbstractTransformation] | None = None, primitive: bool = True, occupancy_tolerance: float = 1.0) → Self[source]

          Generate TransformedStructure from a CIF string.

          Parameters:
          @@ -510,13 +510,13 @@

          Submodules
          -classmethod from_dict(dct: dict) → Self[source]
          +classmethod from_dict(dct: dict) → Self[source]

          Create a TransformedStructure from a dict.

          -classmethod from_poscar_str(poscar_string: str, transformations: list[AbstractTransformation] | None = None) → Self[source]
          +classmethod from_poscar_str(poscar_string: str, transformations: list[AbstractTransformation] | None = None) → Self[source]

          Generate TransformedStructure from a poscar string.

          Parameters:
          @@ -531,7 +531,7 @@

          Submodules
          -classmethod from_snl(snl: StructureNL) → Self[source]
          +classmethod from_snl(snl: StructureNL) → Self[source]

          Create TransformedStructure from SNL.

          Parameters:
          @@ -545,7 +545,7 @@

          Submodules
          -get_vasp_input(vasp_input_set: type[VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, **kwargs) → dict[str, Any][source]
          +get_vasp_input(vasp_input_set: type[VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, **kwargs) → dict[str, Any][source]

          Get VASP input as a dict of VASP objects.

          Parameters:
          @@ -560,7 +560,7 @@

          Submodules
          -redo_next_change() → None[source]
          +redo_next_change() → None[source]

          Redo the last undone change in the TransformedStructure.

          Raises:
          @@ -571,7 +571,7 @@

          Submodules
          -set_parameter(key: str, value: Any) → TransformedStructure[source]
          +set_parameter(key: str, value: Any) → TransformedStructure[source]

          Set a parameter.

          Parameters:
          @@ -588,19 +588,19 @@

          Submodules
          -property structures: list[Structure][source]
          +property structures: list[Structure][source]

          Copy of all structures in the TransformedStructure. A structure is stored after every single transformation.

          -to_snl(authors: list[str], **kwargs) → StructureNL[source]
          +to_snl(authors: list[str], **kwargs) → StructureNL[source]

          Generate a StructureNL from TransformedStructure.

          Parameters:
            -

          • authors (List[str]) – List of authors contributing to the generated StructureNL.

            • +

          • authors (List[str]) – Authors contributing to the generated StructureNL.

          • **kwargs (Any) – All kwargs supported by StructureNL.

          @@ -615,7 +615,7 @@

          Submodules
          -undo_last_change() → None[source]
          +undo_last_change() → None[source]

          Undo the last change in the TransformedStructure.

          Raises:
          @@ -626,7 +626,7 @@

          Submodules
          -property was_modified: bool[source]
          +property was_modified: bool[source]

          Boolean describing whether the last transformation on the structure made any alterations to it one example of when this would return false is in the case of performing a substitution transformation on the @@ -635,7 +635,7 @@

          Submodules
          -write_vasp_input(vasp_input_set: type[~pymatgen.io.vasp.sets.VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, output_dir: str = '.', create_directory: bool = True, **kwargs) → None[source]
          +write_vasp_input(vasp_input_set: type[~pymatgen.io.vasp.sets.VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, output_dir: str = '.', create_directory: bool = True, **kwargs) → None[source]

          Write VASP input to an output_dir.

          Parameters:
          @@ -664,7 +664,7 @@

          Submodules
          -class CifTransmuter(cif_string, transformations=None, primitive=True, extend_collection=False)[source]
          +class CifTransmuter(cif_string, transformations=None, primitive=True, extend_collection=False)[source]

          Bases: StandardTransmuter

          Generate a Transmuter from a CIF string, possibly containing multiple structures.

          Generate a Transmuter from a CIF string, possibly @@ -685,13 +685,13 @@

          Submodules
          -classmethod from_filenames(filenames, transformations=None, primitive=True, extend_collection=False) → Self[source]
          +classmethod from_filenames(filenames, transformations=None, primitive=True, extend_collection=False) → Self[source]

          Generate a TransformedStructureCollection from a cif, possibly containing multiple structures.

          Parameters:
            -

          • filenames – List of strings of the CIF files

            • +

          • filenames (list[str]) – The CIF file paths.

          • transformations – New transformations to be applied to all structures

          • primitive – Same meaning as in __init__.

            • @@ -705,13 +705,13 @@

            Submodules
            -class PoscarTransmuter(poscar_string, transformations=None, extend_collection=False)[source]
            +class PoscarTransmuter(poscar_string, transformations=None, extend_collection=False)[source]

            Bases: StandardTransmuter

            Generate a transmuter from a sequence of POSCARs.

            Parameters:
              -

            • poscar_string – List of POSCAR strings

              • +

            • poscar_string (list[str]) – POSCAR strings.

            • transformations – New transformations to be applied to all structures.

            • extend_collection – Whether to use more than one output structure @@ -721,13 +721,13 @@

              Submodules
              -classmethod from_filenames(poscar_filenames, transformations=None, extend_collection=False) → StandardTransmuter[source]
              +classmethod from_filenames(poscar_filenames, transformations=None, extend_collection=False) → StandardTransmuter[source]

              Convenient constructor to generates a POSCAR transmuter from a list of POSCAR filenames.

              Parameters:
                -

              • poscar_filenames – List of POSCAR filenames

                • +

              • poscar_filenames (list[str]) – The POSCAR file paths.

              • transformations – New transformations to be applied to all structures.

              • extend_collection – Same meaning as in __init__.

                • @@ -740,14 +740,14 @@

                Submodules
                -class StandardTransmuter(transformed_structures: list[TransformedStructure], transformations=None, extend_collection: int = 0, ncores: int | None = None)[source]
                +class StandardTransmuter(transformed_structures: list[TransformedStructure], transformations=None, extend_collection: int = 0, ncores: int | None = None)[source]

                Bases: object

                An example of a Transmuter object, which performs a sequence of transformations on many structures to generate TransformedStructures.

                -transformed_structures[source]
                -

                List of all transformed structures.

                +transformed_structures[source] +

                All transformed structures.

                Type:

                list[Structure]

                @@ -776,7 +776,7 @@

                Submodules
                -add_tags(tags)[source]
                +add_tags(tags)[source]

                Add tags for the structures generated by the transmuter.

                Parameters:
                @@ -788,7 +788,7 @@

                Submodules
                -append_transformation(transformation, extend_collection=False, clear_redo=True) → list[bool][source]
                +append_transformation(transformation, extend_collection=False, clear_redo=True) → list[bool][source]

                Append a transformation to all TransformedStructures.

                Parameters:
                @@ -818,7 +818,7 @@

                Submodules
                -append_transformed_structures(trafo_structs_or_transmuter)[source]
                +append_transformed_structures(trafo_structs_or_transmuter)[source]

                Overloaded to accept either a list of transformed structures or transmuter, it which case it appends the second transmuter’s structures.

                @@ -830,7 +830,7 @@

                Submodules
                -apply_filter(structure_filter: AbstractStructureFilter)[source]
                +apply_filter(structure_filter: AbstractStructureFilter)[source]

                Apply a structure_filter to the list of TransformedStructures in the transmuter.

                @@ -842,7 +842,7 @@

                Submodules
                -extend_transformations(transformations)[source]
                +extend_transformations(transformations)[source]

                Extend a sequence of transformations to the TransformedStructure.

                Parameters:
                @@ -853,7 +853,7 @@

                Submodules
                -classmethod from_structures(structures, transformations=None, extend_collection=0) → Self[source]
                +classmethod from_structures(structures, transformations=None, extend_collection=0) → Self[source]

                Alternative constructor from structures rather than TransformedStructures.

                @@ -876,7 +876,7 @@

                Submodules
                -redo_next_change() → None[source]
                +redo_next_change() → None[source]

                Redo the last undone transformation in the TransformedStructure.

                Raises:
                @@ -887,7 +887,7 @@

                Submodules
                -set_parameter(key, value)[source]
                +set_parameter(key, value)[source]

                Add parameters to the transmuter. Additional parameters are stored in the as_dict() output.

                @@ -902,7 +902,7 @@

                Submodules
                -undo_last_change() → None[source]
                +undo_last_change() → None[source]

                Undo the last transformation in the TransformedStructure.

                Raises:
                @@ -913,7 +913,7 @@

                Submodules
                -write_vasp_input(**kwargs)[source]
                +write_vasp_input(**kwargs)[source]

                Batch write vasp input for a sequence of transformed structures to output_dir, following the format output_dir/{formula}_{number}.

                @@ -927,7 +927,7 @@

                Submodules
                -batch_write_vasp_input(transformed_structures: Sequence[TransformedStructure], vasp_input_set: type[VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, output_dir: str = '.', create_directory: bool = True, subfolder: Callable[[TransformedStructure], str] | None = None, include_cif: bool = False, **kwargs)[source]
                +batch_write_vasp_input(transformed_structures: Sequence[TransformedStructure], vasp_input_set: type[VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, output_dir: str = '.', create_directory: bool = True, subfolder: Callable[[TransformedStructure], str] | None = None, include_cif: bool = False, **kwargs)[source]

                Batch write vasp input for a sequence of transformed structures to output_dir, following the format output_dir/{group}/{formula}_{number}.

                diff --git a/docs/pymatgen.analysis.chemenv.connectivity.html b/docs/pymatgen.analysis.chemenv.connectivity.html index 32c1b704951..d01350790b6 100644 --- a/docs/pymatgen.analysis.chemenv.connectivity.html +++ b/docs/pymatgen.analysis.chemenv.connectivity.html @@ -4,7 +4,7 @@ - pymatgen.analysis.chemenv.connectivity package — pymatgen 2024.8.9 documentation + pymatgen.analysis.chemenv.connectivity package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                - 2024.8.9 + 2024.7.18
                @@ -175,7 +175,7 @@

                Submodules
                -class ConnectedComponent(environments=None, links=None, environments_data=None, links_data=None, graph=None)[source]
                +class ConnectedComponent(environments=None, links=None, environments_data=None, links_data=None, graph=None)[source]

                Bases: MSONable

                Describe the connected components in a structure in terms of coordination environments.

                Constructor for the ConnectedComponent object.

                @@ -189,16 +189,10 @@

                SubmodulesReturns: -

                Instance of this class

                -
                -
                Return type:
                -

                ConnectedComponent

                -

                -as_dict()[source]
                +as_dict()[source]

                Bson-serializable dict representation of the ConnectedComponent object.

                Returns:
                @@ -212,7 +206,7 @@

                Submodules
                -compute_periodicity(algorithm='all_simple_paths') → None[source]
                +compute_periodicity(algorithm='all_simple_paths') → None[source]
                Parameters:

                algorithm (str) – Algorithm to use to compute the periodicity vectors. Can be @@ -223,19 +217,19 @@

                Submodules
                -compute_periodicity_all_simple_paths_algorithm()[source]
                +compute_periodicity_all_simple_paths_algorithm()[source]

                Get the periodicity vectors of the connected component.

                -compute_periodicity_cycle_basis() → None[source]
                +compute_periodicity_cycle_basis() → None[source]

                Compute periodicity vectors of the connected component.

                -coordination_sequence(source_node, path_size=5, coordination='number', include_source=False)[source]
                +coordination_sequence(source_node, path_size=5, coordination='number', include_source=False)[source]

                Get the coordination sequence for a given node.

                Parameters:
                @@ -285,7 +279,7 @@

                Submodules
                -description(full=False)[source]
                +description(full=False)[source]
                Parameters:

                full (bool) – Whether to return a short or full description.

                @@ -301,7 +295,7 @@

                Submodules
                -elastic_centered_graph(start_node=None)[source]
                +elastic_centered_graph(start_node=None)[source]
                Parameters:

                start_node (Node, optional) – Node to start the elastic centering from. @@ -318,7 +312,7 @@

                Submodules
                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Reconstructs the ConnectedComponent object from a dict representation of the ConnectedComponent object created using the as_dict method.

                @@ -336,7 +330,7 @@

                Submodules
                -classmethod from_graph(g) → Self[source]
                +classmethod from_graph(g) → Self[source]

                Constructor for the ConnectedComponent object from a graph of the connected component.

                Parameters:
                @@ -353,44 +347,44 @@

                Submodules
                -property graph[source]
                +property graph[source]

                The Networkx MultiGraph object of this connected component with environment as nodes and links between these nodes as edges with information about the image cell difference if any.

                -property is_0d: bool[source]
                +property is_0d: bool[source]

                Whether this connected component is 0-dimensional.

                -property is_1d: bool[source]
                +property is_1d: bool[source]

                Whether this connected component is 1-dimensional.

                -property is_2d: bool[source]
                +property is_2d: bool[source]

                Whether this connected component is 2-dimensional.

                -property is_3d: bool[source]
                +property is_3d: bool[source]

                Whether this connected component is 3-dimensional.

                -property is_periodic: bool[source]
                +property is_periodic: bool[source]

                Whether this connected component is periodic.

                -make_supergraph(multiplicity)[source]
                +make_supergraph(multiplicity)[source]
                Parameters:

                multiplicity (int) – Multiplicity of the super graph.

                @@ -406,19 +400,19 @@

                Submodules
                -property periodicity[source]
                +property periodicity[source]

                Periodicity of this connected component.

                -property periodicity_vectors[source]
                +property periodicity_vectors[source]

                Periodicity vectors of this connected component.

                -show_graph(graph: MultiGraph | None = None, save_file: str | None = None, drawing_type: str = 'internal') → None[source]
                +show_graph(graph: MultiGraph | None = None, save_file: str | None = None, drawing_type: str = 'internal') → None[source]

                Displays the graph using the specified drawing type.

                Parameters:
                @@ -436,7 +430,7 @@

                Submodules
                -draw_network(env_graph, pos, ax, sg=None, periodicity_vectors=None)[source]
                +draw_network(env_graph, pos, ax, sg=None, periodicity_vectors=None)[source]

                Draw network of environments in a matplotlib figure axes.

                Parameters:
                @@ -453,7 +447,7 @@

                Submodules
                -make_supergraph(graph, multiplicity, periodicity_vectors)[source]
                +make_supergraph(graph, multiplicity, periodicity_vectors)[source]

                Make super graph from a graph of environments.

                Parameters:
                @@ -478,7 +472,7 @@

                Submodules
                -class ConnectivityFinder(multiple_environments_choice=None)[source]
                +class ConnectivityFinder(multiple_environments_choice=None)[source]

                Bases: object

                Main class used to find the structure connectivity of a structure.

                Constructor for the ConnectivityFinder.

                @@ -493,7 +487,7 @@

                Submodules
                -get_structure_connectivity(light_structure_environments)[source]
                +get_structure_connectivity(light_structure_environments)[source]

                Get the structure connectivity from the coordination environments provided as an input.

                @@ -512,7 +506,7 @@

                Submodules
                -setup_parameters(multiple_environments_choice)[source]
                +setup_parameters(multiple_environments_choice)[source]

                Setup of the parameters for the connectivity finder.

                @@ -524,7 +518,7 @@

                Submodules
                -class AbstractEnvironmentNode(central_site, i_central_site)[source]
                +class AbstractEnvironmentNode(central_site, i_central_site)[source]

                Bases: MSONable

                Abstract class used to define an environment as a node in a graph.

                Constructor for the AbstractEnvironmentNode object.

                @@ -539,104 +533,104 @@

                Submodules
                -ATOM = 6[source]
                +ATOM = 6[source]

                -CE_NNBCES_NBCES_LIGANDS = -1[source]
                +CE_NNBCES_NBCES_LIGANDS = -1[source]
                -COORDINATION_ENVIRONMENT = 0[source]
                +COORDINATION_ENVIRONMENT = 0[source]
                -DEFAULT_EXTENSIONS = (6, 0)[source]
                +DEFAULT_EXTENSIONS = (6, 0)[source]
                -LIGANDS_ARRANGEMENT = 4[source]
                +LIGANDS_ARRANGEMENT = 4[source]
                -NEIGHBORING_CES = 2[source]
                +NEIGHBORING_CES = 2[source]
                -NEIGHBORING_COORDINATION_ENVIRONMENTS = 2[source]
                +NEIGHBORING_COORDINATION_ENVIRONMENTS = 2[source]
                -NEIGHBORS_LIGANDS_ARRANGEMENT = 5[source]
                +NEIGHBORS_LIGANDS_ARRANGEMENT = 5[source]
                -NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE = 3[source]
                +NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE = 3[source]
                -NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT = 3[source]
                +NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT = 3[source]
                -NUMBER_OF_NEIGHBORING_CES = 1[source]
                +NUMBER_OF_NEIGHBORING_CES = 1[source]
                -NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS = 1[source]
                +NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS = 1[source]
                -property atom_symbol[source]
                +property atom_symbol[source]

                Symbol of the atom on the central site.

                -property ce[source]
                +property ce[source]

                Coordination environment of this node.

                -property ce_symbol[source]
                +property ce_symbol[source]

                Coordination environment of this node.

                -abstract property coordination_environment[source]
                +abstract property coordination_environment[source]

                Coordination environment of this node.

                -everything_equal(other)[source]
                +everything_equal(other)[source]

                Check equality with respect to another AbstractEnvironmentNode using the index of the central site as well as the central site itself.

                -property isite[source]
                +property isite[source]

                Index of the central site.

                -property mp_symbol[source]
                +property mp_symbol[source]

                Coordination environment of this node.

                @@ -644,7 +638,7 @@

                Submodules
                -class EnvironmentNode(central_site, i_central_site, ce_symbol)[source]
                +class EnvironmentNode(central_site, i_central_site, ce_symbol)[source]

                Bases: AbstractEnvironmentNode

                Define an environment as a node in a graph.

                Constructor for the EnvironmentNode object.

                @@ -660,13 +654,13 @@

                Submodules
                -property coordination_environment[source]
                +property coordination_environment[source]

                Coordination environment of this node.

                -everything_equal(other)[source]
                +everything_equal(other)[source]

                Compare with another environment node.

                Returns:
                @@ -682,7 +676,7 @@

                Submodules
                -get_environment_node(central_site, i_central_site, ce_symbol)[source]
                +get_environment_node(central_site, i_central_site, ce_symbol)[source]

                Get the EnvironmentNode class or subclass for the given site and symbol.

                Parameters:
                @@ -704,7 +698,7 @@

                Submodules
                -class StructureConnectivity(light_structure_environment, connectivity_graph=None, environment_subgraphs=None)[source]
                +class StructureConnectivity(light_structure_environment, connectivity_graph=None, environment_subgraphs=None)[source]

                Bases: MSONable

                Main class containing the connectivity of a structure.

                Constructor for the StructureConnectivity object.

                @@ -725,7 +719,7 @@

                Submodules
                -add_bonds(isite, site_neighbors_set)[source]
                +add_bonds(isite, site_neighbors_set)[source]

                Add the bonds for a given site index to the structure connectivity graph.

                Parameters:
                @@ -739,19 +733,19 @@

                Submodules
                -add_sites()[source]
                +add_sites()[source]

                Add the sites in the structure connectivity graph.

                -as_dict()[source]
                +as_dict()[source]

                Convert to MSONable dict.

                -environment_subgraph(environments_symbols=None, only_atoms=None)[source]
                +environment_subgraph(environments_symbols=None, only_atoms=None)[source]
                Parameters:
                  @@ -770,7 +764,7 @@

                  Submodules
                  -classmethod from_dict(dct: dict) → Self[source]
                  +classmethod from_dict(dct: dict) → Self[source]
                  Parameters:

                  dct (dict)

                  @@ -783,33 +777,33 @@

                  Submodules
                  -get_connected_components(environments_symbols=None, only_atoms=None)[source]
                  +get_connected_components(environments_symbols=None, only_atoms=None)[source]

                  +print_links() → None[source]

                  Print all links in the graph.

                  -setup_atom_environment_subgraph(atom_environment)[source]
                  +setup_atom_environment_subgraph(atom_environment)[source]
                  -setup_atom_environments_subgraph(atoms_environments)[source]
                  +setup_atom_environments_subgraph(atoms_environments)[source]
                  -setup_connectivity_description()[source]
                  +setup_connectivity_description()[source]
                  -setup_environment_subgraph(environments_symbols, only_atoms=None)[source]
                  +setup_environment_subgraph(environments_symbols, only_atoms=None)[source]

                  Set up the graph for predefined environments and optionally atoms.

                  Parameters:
                  @@ -823,14 +817,14 @@

                  Submodules
                  -setup_environments_subgraph(environments_symbols)[source]
                  +setup_environments_subgraph(environments_symbols)[source]

                  -get_delta_image(isite1, isite2, data1, data2)[source]
                  +get_delta_image(isite1, isite2, data1, data2)[source]

                  Helper method to get the delta image between one environment and another from the ligand’s delta images.

                  diff --git a/docs/pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files.html b/docs/pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files.html index 6de5ba14b0a..d6023fc9aa9 100644 --- a/docs/pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files.html +++ b/docs/pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files.html @@ -4,7 +4,7 @@ - pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files package — pymatgen 2024.8.9 documentation + pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                  - 2024.8.9 + 2024.7.18
                  diff --git a/docs/pymatgen.analysis.chemenv.coordination_environments.html b/docs/pymatgen.analysis.chemenv.coordination_environments.html index 295f97887a8..6f431d20c27 100644 --- a/docs/pymatgen.analysis.chemenv.coordination_environments.html +++ b/docs/pymatgen.analysis.chemenv.coordination_environments.html @@ -4,7 +4,7 @@ - pymatgen.analysis.chemenv.coordination_environments package — pymatgen 2024.8.9 documentation + pymatgen.analysis.chemenv.coordination_environments package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                  - 2024.8.9 + 2024.7.18
                  @@ -557,7 +557,7 @@

                  Submodules
                  -class AbstractChemenvStrategy(structure_environments=None, symmetry_measure_type='csm_wcs_ctwcc')[source]
                  +class AbstractChemenvStrategy(structure_environments=None, symmetry_measure_type='csm_wcs_ctwcc')[source]

                  Bases: MSONable, ABC

                  Base class to define a Chemenv strategy for the neighbors and coordination environment to be applied to a StructureEnvironments object.

                  @@ -570,32 +570,32 @@

                  Submodules
                  -AC = <pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions object>[source]
                  +AC = <pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions object>[source]

                -DEFAULT_SYMMETRY_MEASURE_TYPE = 'csm_wcs_ctwcc'[source]
                +DEFAULT_SYMMETRY_MEASURE_TYPE = 'csm_wcs_ctwcc'[source]
                -STRATEGY_DESCRIPTION: str | None = None[source]
                +STRATEGY_DESCRIPTION: str | None = None[source]
                -STRATEGY_INFO_FIELDS: ClassVar[list] = [][source]
                +STRATEGY_INFO_FIELDS: ClassVar[list] = [][source]
                -STRATEGY_OPTIONS: ClassVar[dict[str, dict]] = {}[source]
                +STRATEGY_OPTIONS: ClassVar[dict[str, dict]] = {}[source]
                -abstract as_dict()[source]
                +abstract as_dict()[source]

                Bson-serializable dict representation of the SimplestChemenvStrategy object.

                Returns:
                @@ -606,7 +606,7 @@

                Submodules
                -equivalent_site_index_and_transform(psite)[source]
                +equivalent_site_index_and_transform(psite)[source]

                Get the equivalent site and corresponding symmetry+translation transformations.

                Parameters:
                @@ -620,7 +620,7 @@

                Submodules
                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Reconstructs the SimpleAbundanceChemenvStrategy object from a dict representation of the SimpleAbundanceChemenvStrategy object created using the as_dict method.

                @@ -635,7 +635,7 @@

                Submodules
                -get_site_ce_fractions_and_neighbors(site, full_ce_info=False, strategy_info=False)[source]
                +get_site_ce_fractions_and_neighbors(site, full_ce_info=False, strategy_info=False)[source]

                Applies the strategy to the structure_environments object in order to get coordination environments, their fraction, csm, geometry_info, and neighbors.

                @@ -651,7 +651,7 @@

                Submodules
                -abstract get_site_coordination_environment(site)[source]
                +abstract get_site_coordination_environment(site)[source]

                Applies the strategy to the structure_environments object in order to define the coordination environment of a given site.

                @@ -667,7 +667,7 @@

                Submodules
                -abstract get_site_coordination_environments(site)[source]
                +abstract get_site_coordination_environments(site)[source]

                Applies the strategy to the structure_environments object in order to define the coordination environment of a given site.

                @@ -683,7 +683,7 @@

                Submodules
                -abstract get_site_coordination_environments_fractions(site, isite=None, dequivsite=None, dthissite=None, mysym=None, ordered=True, min_fraction=0, return_maps=True, return_strategy_dict_info=False)[source]
                +abstract get_site_coordination_environments_fractions(site, isite=None, dequivsite=None, dthissite=None, mysym=None, ordered=True, min_fraction=0, return_maps=True, return_strategy_dict_info=False)[source]

                Applies the strategy to the structure_environments object in order to define the coordination environment of a given site.

                @@ -699,7 +699,7 @@

                Submodules
                -abstract get_site_neighbors(site)[source]
                +abstract get_site_neighbors(site)[source]

                Applies the strategy to the structure_environments object in order to get the neighbors of a given site.

                Parameters:
                @@ -718,13 +718,13 @@

                Submodules
                -prepare_symmetries()[source]
                +prepare_symmetries()[source]

                Prepare the symmetries for the structure contained in the structure environments.

                -set_option(option_name, option_value)[source]
                +set_option(option_name, option_value)[source]

                Set up a given option for this strategy.

                Parameters:
                @@ -738,7 +738,7 @@

                Submodules
                -set_structure_environments(structure_environments)[source]
                +set_structure_environments(structure_environments)[source]

                Set the structure environments to this strategy.

                Parameters:
                @@ -749,7 +749,7 @@

                Submodules
                -setup_options(all_options_dict)[source]
                +setup_options(all_options_dict)[source]

                Set up options for this strategy based on a dict.

                Parameters:
                @@ -760,13 +760,13 @@

                Submodules
                -property symmetry_measure_type[source]
                +property symmetry_measure_type[source]

                Type of symmetry measure.

                -property uniquely_determines_coordination_environments[source]
                +property uniquely_determines_coordination_environments[source]

                True if the strategy leads to a unique coordination environment.

                @@ -774,29 +774,29 @@

                Submodules
                -class AdditionalConditionInt(integer)[source]
                +class AdditionalConditionInt(integer)[source]

                Bases: int, StrategyOption

                Integer representing an additional condition in a strategy.

                Special int representing additional conditions.

                -allowed_values: str | None = "Integer amongst :\n - 0 for 'No additional condition'\n - 1 for 'Only anion-cation bonds'\n - 2 for 'No element-element bonds (same elements)'\n - 3 for 'Only anion-cation bonds and no element-element bonds (same elements)'\n - 4 for 'Only element-oxygen bonds'\n"[source]
                +allowed_values: str | None = "Integer amongst :\n - 0 for 'No additional condition'\n - 1 for 'Only anion-cation bonds'\n - 2 for 'No element-element bonds (same elements)'\n - 3 for 'Only anion-cation bonds and no element-element bonds (same elements)'\n - 4 for 'Only element-oxygen bonds'\n"[source]
                -as_dict()[source]
                +as_dict()[source]

                MSONable dict.

                -description = 'Only element-oxygen bonds'[source]
                +description = 'Only element-oxygen bonds'[source]
                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Initialize additional condition from dict.

                Parameters:
                @@ -807,14 +807,14 @@

                Submodules
                -integer = 4[source]
                +integer = 4[source]

                -class AngleCutoffFloat(cutoff)[source]
                +class AngleCutoffFloat(cutoff)[source]

                Bases: float, StrategyOption

                Angle cutoff in a strategy.

                Special float that should be between 0 and 1.

                @@ -825,18 +825,18 @@

                Submodules
                -allowed_values: str | None = 'Real number between 0 and 1'[source]
                +allowed_values: str | None = 'Real number between 0 and 1'[source]

                -as_dict()[source]
                +as_dict()[source]

                MSONable dict.

                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Initialize angle cutoff from dict.

                Parameters:
                @@ -849,7 +849,7 @@

                Submodules
                -class AngleNbSetWeight(aa=1)[source]
                +class AngleNbSetWeight(aa=1)[source]

                Bases: NbSetWeight

                Weight of neighbors set based on the angle.

                Initialize AngleNbSetWeight estimator.

                @@ -860,12 +860,12 @@

                Submodules
                -SHORT_NAME = 'AngleWeight'[source]
                +SHORT_NAME = 'AngleWeight'[source]

                -static angle_sum(nb_set)[source]
                +static angle_sum(nb_set)[source]

                Sum of all angles in a neighbors set.

                Parameters:
                @@ -879,7 +879,7 @@

                Submodules
                -angle_sumn(nb_set)[source]
                +angle_sumn(nb_set)[source]

                Sum of all angles to a given power in a neighbors set.

                Parameters:
                @@ -893,19 +893,19 @@

                Submodules
                -as_dict()[source]
                +as_dict()[source]

                MSONable dict.

                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Construct AngleNbSetWeight from dict representation.

                -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
                +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

                Get the weight of a given neighbors set.

                Parameters:
                @@ -929,7 +929,7 @@

                Submodules
                -class AnglePlateauNbSetWeight(angle_function=None, weight_function=None)[source]
                +class AnglePlateauNbSetWeight(angle_function=None, weight_function=None)[source]

                Bases: NbSetWeight

                Weight of neighbors set based on the angle.

                Initialize AnglePlateauNbSetWeight.

                @@ -943,18 +943,18 @@

                Submodules
                -SHORT_NAME = 'AnglePlateauWeight'[source]
                +SHORT_NAME = 'AnglePlateauWeight'[source]

                -as_dict()[source]
                +as_dict()[source]

                MSONable dict.

                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Initialize from dict.

                Parameters:
                @@ -968,7 +968,7 @@

                Submodules
                -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
                +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

                Get the weight of a given neighbors set.

                Parameters:
                @@ -992,7 +992,7 @@

                Submodules
                -class CNBiasNbSetWeight(cn_weights, initialization_options)[source]
                +class CNBiasNbSetWeight(cn_weights, initialization_options)[source]

                Bases: NbSetWeight

                Weight of neighbors set based on specific biases towards specific coordination numbers.

                Initialize CNBiasNbSetWeight.

                @@ -1006,18 +1006,18 @@

                Submodules
                -SHORT_NAME = 'CNBiasWeight'[source]
                +SHORT_NAME = 'CNBiasWeight'[source]

                -as_dict()[source]
                +as_dict()[source]

                MSONable dict.

                -classmethod explicit(cn_weights)[source]
                +classmethod explicit(cn_weights)[source]

                Initialize weights explicitly for each coordination.

                Parameters:
                @@ -1031,7 +1031,7 @@

                Submodules
                -classmethod from_description(dct: dict) → Self[source]
                +classmethod from_description(dct: dict) → Self[source]

                Initialize weights from description.

                Parameters:
                @@ -1045,7 +1045,7 @@

                Submodules
                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Initialize from dict.

                Parameters:
                @@ -1059,7 +1059,7 @@

                Submodules
                -classmethod geometrically_equidistant(weight_cn1, weight_cn13)[source]
                +classmethod geometrically_equidistant(weight_cn1, weight_cn13)[source]

                Initialize geometrically equidistant weights for each coordination.

                Arge:

                weight_cn1: Weight of coordination 1. @@ -1075,7 +1075,7 @@

                Submodules
                -classmethod linearly_equidistant(weight_cn1, weight_cn13)[source]
                +classmethod linearly_equidistant(weight_cn1, weight_cn13)[source]

                Initialize linearly equidistant weights for each coordination.

                Parameters:
                @@ -1092,7 +1092,7 @@

                Submodules
                -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
                +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

                Get the weight of a given neighbors set.

                Parameters:
                @@ -1116,7 +1116,7 @@

                Submodules
                -class CSMFloat(cutoff)[source]
                +class CSMFloat(cutoff)[source]

                Bases: float, StrategyOption

                Real number representing a Continuous Symmetry Measure.

                Special float that should be between 0 and 100.

                @@ -1127,18 +1127,18 @@

                Submodules
                -allowed_values: str | None = 'Real number between 0 and 100'[source]
                +allowed_values: str | None = 'Real number between 0 and 100'[source]

                -as_dict()[source]
                +as_dict()[source]

                MSONable dict.

                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Initialize CSM from dict.

                Parameters:
                @@ -1151,7 +1151,7 @@

                Submodules
                -class DeltaCSMNbSetWeight(effective_csm_estimator={'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}, weight_estimator={'function': 'smootherstep', 'options': {'delta_csm_max': 3.0, 'delta_csm_min': 0.5}}, delta_cn_weight_estimators=None, symmetry_measure_type='csm_wcs_ctwcc')[source]
                +class DeltaCSMNbSetWeight(effective_csm_estimator={'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}, weight_estimator={'function': 'smootherstep', 'options': {'delta_csm_max': 3.0, 'delta_csm_min': 0.5}}, delta_cn_weight_estimators=None, symmetry_measure_type='csm_wcs_ctwcc')[source]

                Bases: NbSetWeight

                Weight of neighbors set based on the differences of CSM.

                Initialize DeltaCSMNbSetWeight.

                @@ -1167,33 +1167,33 @@

                Submodules
                -DEFAULT_EFFECTIVE_CSM_ESTIMATOR: ClassVar = {'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}[source]
                +DEFAULT_EFFECTIVE_CSM_ESTIMATOR: ClassVar = {'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}[source]

                -DEFAULT_SYMMETRY_MEASURE_TYPE = 'csm_wcs_ctwcc'[source]
                +DEFAULT_SYMMETRY_MEASURE_TYPE = 'csm_wcs_ctwcc'[source]
                -DEFAULT_WEIGHT_ESTIMATOR: ClassVar = {'function': 'smootherstep', 'options': {'delta_csm_max': 3.0, 'delta_csm_min': 0.5}}[source]
                +DEFAULT_WEIGHT_ESTIMATOR: ClassVar = {'function': 'smootherstep', 'options': {'delta_csm_max': 3.0, 'delta_csm_min': 0.5}}[source]
                -SHORT_NAME = 'DeltaCSMWeight'[source]
                +SHORT_NAME = 'DeltaCSMWeight'[source]
                -as_dict()[source]
                +as_dict()[source]

                MSONable dict.

                -classmethod delta_cn_specifics(delta_csm_mins=None, delta_csm_maxs=None, function='smootherstep', symmetry_measure_type='csm_wcs_ctwcc', effective_csm_estimator={'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}})[source]
                +classmethod delta_cn_specifics(delta_csm_mins=None, delta_csm_maxs=None, function='smootherstep', symmetry_measure_type='csm_wcs_ctwcc', effective_csm_estimator={'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}})[source]

                Initialize DeltaCSMNbSetWeight from specific coordination number differences.

                Parameters:
                @@ -1213,7 +1213,7 @@

                Submodules
                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Initialize from dict.

                Parameters:
                @@ -1227,7 +1227,7 @@

                Submodules
                -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
                +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

                Get the weight of a given neighbors set.

                Parameters:
                @@ -1251,7 +1251,7 @@

                Submodules
                -class DeltaDistanceNbSetWeight(weight_function=None, nbs_source='voronoi')[source]
                +class DeltaDistanceNbSetWeight(weight_function=None, nbs_source='voronoi')[source]

                Bases: NbSetWeight

                Weight of neighbors set based on the difference of distances.

                Initialize DeltaDistanceNbSetWeight.

                @@ -1265,18 +1265,18 @@

                Submodules
                -SHORT_NAME = 'DeltaDistanceNbSetWeight'[source]
                +SHORT_NAME = 'DeltaDistanceNbSetWeight'[source]

                -as_dict()[source]
                +as_dict()[source]

                MSONable dict.

                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Initialize from dict.

                Parameters:
                @@ -1290,7 +1290,7 @@

                Submodules
                -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
                +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

                Get the weight of a given neighbors set.

                Parameters:
                @@ -1314,7 +1314,7 @@

                Submodules
                -class DistanceAngleAreaNbSetWeight(weight_type='has_intersection', surface_definition={'angle_bounds': {'lower': 0.1, 'upper': 0.8}, 'distance_bounds': {'lower': 1.2, 'upper': 1.8}, 'type': 'standard_elliptic'}, nb_sets_from_hints='fallback_to_source', other_nb_sets='0_weight', additional_condition=1, smoothstep_distance=None, smoothstep_angle=None)[source]
                +class DistanceAngleAreaNbSetWeight(weight_type='has_intersection', surface_definition={'angle_bounds': {'lower': 0.1, 'upper': 0.8}, 'distance_bounds': {'lower': 1.2, 'upper': 1.8}, 'type': 'standard_elliptic'}, nb_sets_from_hints='fallback_to_source', other_nb_sets='0_weight', additional_condition=1, smoothstep_distance=None, smoothstep_angle=None)[source]

                Bases: NbSetWeight

                Weight of neighbors set based on the area in the distance-angle space.

                Initialize CNBiasNbSetWeight.

                @@ -1333,28 +1333,28 @@

                Submodules
                -AC = <pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions object>[source]
                +AC = <pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions object>[source]

                -DEFAULT_SURFACE_DEFINITION: ClassVar = {'angle_bounds': {'lower': 0.1, 'upper': 0.8}, 'distance_bounds': {'lower': 1.2, 'upper': 1.8}, 'type': 'standard_elliptic'}[source]
                +DEFAULT_SURFACE_DEFINITION: ClassVar = {'angle_bounds': {'lower': 0.1, 'upper': 0.8}, 'distance_bounds': {'lower': 1.2, 'upper': 1.8}, 'type': 'standard_elliptic'}[source]
                -SHORT_NAME = 'DistAngleAreaWeight'[source]
                +SHORT_NAME = 'DistAngleAreaWeight'[source]
                -as_dict()[source]
                +as_dict()[source]

                MSONable dict.

                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Initialize from dict.

                Parameters:
                @@ -1368,7 +1368,7 @@

                Submodules
                -rectangle_crosses_area(d1, d2, a1, a2)[source]
                +rectangle_crosses_area(d1, d2, a1, a2)[source]

                Whether a given rectangle crosses the area defined by the upper and lower curves.

                Parameters:
                @@ -1384,7 +1384,7 @@

                Submodules
                -w_area_has_intersection(nb_set, structure_environments, cn_map, additional_info)[source]
                +w_area_has_intersection(nb_set, structure_environments, cn_map, additional_info)[source]

                Get intersection of the neighbors set area with the surface.

                Parameters:
                @@ -1403,7 +1403,7 @@

                Submodules
                -w_area_intersection_nbsfh_fbs_onb0(nb_set, structure_environments, cn_map, additional_info)[source]
                +w_area_intersection_nbsfh_fbs_onb0(nb_set, structure_environments, cn_map, additional_info)[source]

                Get intersection of the neighbors set area with the surface.

                Parameters:
                @@ -1422,7 +1422,7 @@

                Submodules
                -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
                +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

                Get the weight of a given neighbors set.

                Parameters:
                @@ -1446,7 +1446,7 @@

                Submodules
                -class DistanceCutoffFloat(cutoff)[source]
                +class DistanceCutoffFloat(cutoff)[source]

                Bases: float, StrategyOption

                Distance cutoff in a strategy.

                Special float that should be between 1 and infinity.

                @@ -1457,18 +1457,18 @@

                Submodules
                -allowed_values: str | None = 'Real number between 1 and +infinity'[source]
                +allowed_values: str | None = 'Real number between 1 and +infinity'[source]

                -as_dict()[source]
                +as_dict()[source]

                MSONable dict.

                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Initialize distance cutoff from dict.

                Parameters:
                @@ -1481,7 +1481,7 @@

                Submodules
                -class DistanceNbSetWeight(weight_function=None, nbs_source='voronoi')[source]
                +class DistanceNbSetWeight(weight_function=None, nbs_source='voronoi')[source]

                Bases: NbSetWeight

                Weight of neighbors set based on the distance.

                Initialize DistanceNbSetWeight.

                @@ -1495,18 +1495,18 @@

                Submodules
                -SHORT_NAME = 'DistanceNbSetWeight'[source]
                +SHORT_NAME = 'DistanceNbSetWeight'[source]

                -as_dict()[source]
                +as_dict()[source]

                MSOnable dict.

                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Initialize from dict.

                Parameters:
                @@ -1520,7 +1520,7 @@

                Submodules
                -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
                +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

                Get the weight of a given neighbors set.

                Parameters:
                @@ -1544,7 +1544,7 @@

                Submodules
                -class DistancePlateauNbSetWeight(distance_function=None, weight_function=None)[source]
                +class DistancePlateauNbSetWeight(distance_function=None, weight_function=None)[source]

                Bases: NbSetWeight

                Weight of neighbors set based on the distance.

                Initialize DistancePlateauNbSetWeight.

                @@ -1558,18 +1558,18 @@

                Submodules
                -SHORT_NAME = 'DistancePlateauWeight'[source]
                +SHORT_NAME = 'DistancePlateauWeight'[source]

                -as_dict()[source]
                +as_dict()[source]

                MSONable dict.

                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Initialize from dict.

                Parameters:
                @@ -1583,7 +1583,7 @@

                Submodules
                -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
                +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

                Get the weight of a given neighbors set.

                Parameters:
                @@ -1607,7 +1607,7 @@

                Submodules
                -class MultiWeightsChemenvStrategy(structure_environments=None, additional_condition=1, symmetry_measure_type='csm_wcs_ctwcc', dist_ang_area_weight=None, self_csm_weight=None, delta_csm_weight=None, cn_bias_weight=None, angle_weight=None, normalized_angle_distance_weight=None, ce_estimator={'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}})[source]
                +class MultiWeightsChemenvStrategy(structure_environments=None, additional_condition=1, symmetry_measure_type='csm_wcs_ctwcc', dist_ang_area_weight=None, self_csm_weight=None, delta_csm_weight=None, cn_bias_weight=None, angle_weight=None, normalized_angle_distance_weight=None, ce_estimator={'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}})[source]

                Bases: WeightedNbSetChemenvStrategy

                MultiWeightsChemenvStrategy.

                Constructor for the MultiWeightsChemenvStrategy.

                @@ -1619,17 +1619,17 @@

                Submodules
                -DEFAULT_CE_ESTIMATOR: ClassVar = {'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}}[source]
                +DEFAULT_CE_ESTIMATOR: ClassVar = {'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}}[source]

                -STRATEGY_DESCRIPTION: str | None = 'Multi Weights ChemenvStrategy'[source]
                +STRATEGY_DESCRIPTION: str | None = 'Multi Weights ChemenvStrategy'[source]
                -as_dict()[source]
                +as_dict()[source]
                Returns:

                Bson-serializable dict representation of the MultiWeightsChemenvStrategy object.

                @@ -1639,7 +1639,7 @@

                Submodules
                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Reconstructs the MultiWeightsChemenvStrategy object from a dict representation of the MultipleAbundanceChemenvStrategy object created using the as_dict method.

                @@ -1654,13 +1654,13 @@

                Submodules
                -classmethod stats_article_weights_parameters()[source]
                +classmethod stats_article_weights_parameters()[source]

                Initialize strategy used in the statistics article.

                -property uniquely_determines_coordination_environments[source]
                +property uniquely_determines_coordination_environments[source]

                Whether this strategy uniquely determines coordination environments.

                @@ -1668,18 +1668,18 @@

                Submodules
                -class NbSetWeight[source]
                +class NbSetWeight[source]

                Bases: MSONable, ABC

                Abstract base class for neighbor set weight estimations.

                -abstract as_dict()[source]
                +abstract as_dict()[source]

                A JSON-serializable dict representation of this neighbors set weight.

                -abstract weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
                +abstract weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

                Get the weight of a given neighbors set.

                Parameters:
                @@ -1703,7 +1703,7 @@

                Submodules
                -class NormalizedAngleDistanceNbSetWeight(average_type, aa, bb)[source]
                +class NormalizedAngleDistanceNbSetWeight(average_type, aa, bb)[source]

                Bases: NbSetWeight

                Weight of neighbors set based on the normalized angle/distance.

                Initialize NormalizedAngleDistanceNbSetWeight.

                @@ -1718,12 +1718,12 @@

                Submodules
                -SHORT_NAME = 'NormAngleDistWeight'[source]
                +SHORT_NAME = 'NormAngleDistWeight'[source]

                -static ang(nb_set)[source]
                +static ang(nb_set)[source]

                Angle weight.

                Parameters:
                @@ -1737,7 +1737,7 @@

                Submodules
                -static anginvdist(nb_set)[source]
                +static anginvdist(nb_set)[source]

                Angle/distance weight.

                Parameters:
                @@ -1751,7 +1751,7 @@

                Submodules
                -anginvndist(nb_set)[source]
                +anginvndist(nb_set)[source]

                Angle/power distance weight.

                Parameters:
                @@ -1765,7 +1765,7 @@

                Submodules
                -angn(nb_set)[source]
                +angn(nb_set)[source]

                Power angle weight.

                Parameters:
                @@ -1779,7 +1779,7 @@

                Submodules
                -angninvdist(nb_set)[source]
                +angninvdist(nb_set)[source]

                Power angle/distance weight.

                Parameters:
                @@ -1793,7 +1793,7 @@

                Submodules
                -angninvndist(nb_set)[source]
                +angninvndist(nb_set)[source]

                Power angle/power distance weight.

                Parameters:
                @@ -1807,13 +1807,13 @@

                Submodules
                -as_dict()[source]
                +as_dict()[source]

                MSONable dict.

                -static aweight(fda_list)[source]
                +static aweight(fda_list)[source]

                Standard mean of the weights.

                Parameters:
                @@ -1827,7 +1827,7 @@

                Submodules
                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Initialize from dict.

                Parameters:
                @@ -1841,7 +1841,7 @@

                Submodules
                -static gweight(fda_list)[source]
                +static gweight(fda_list)[source]

                Geometric mean of the weights.

                Parameters:
                @@ -1855,7 +1855,7 @@

                Submodules
                -static invdist(nb_set)[source]
                +static invdist(nb_set)[source]

                Inverse distance weight.

                Parameters:
                @@ -1869,7 +1869,7 @@

                Submodules
                -invndist(nb_set)[source]
                +invndist(nb_set)[source]

                Inverse power distance weight.

                Parameters:
                @@ -1883,7 +1883,7 @@

                Submodules
                -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
                +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

                Get the weight of a given neighbors set.

                Parameters:
                @@ -1907,7 +1907,7 @@

                Submodules
                -class SelfCSMNbSetWeight(effective_csm_estimator={'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}, weight_estimator={'function': 'power2_decreasing_exp', 'options': {'alpha': 1, 'max_csm': 8.0}}, symmetry_measure_type='csm_wcs_ctwcc')[source]
                +class SelfCSMNbSetWeight(effective_csm_estimator={'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}, weight_estimator={'function': 'power2_decreasing_exp', 'options': {'alpha': 1, 'max_csm': 8.0}}, symmetry_measure_type='csm_wcs_ctwcc')[source]

                Bases: NbSetWeight

                Weight of neighbors set based on the Self CSM.

                Initialize SelfCSMNbSetWeight.

                @@ -1922,33 +1922,33 @@

                Submodules
                -DEFAULT_EFFECTIVE_CSM_ESTIMATOR: ClassVar = {'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}[source]
                +DEFAULT_EFFECTIVE_CSM_ESTIMATOR: ClassVar = {'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}[source]

                -DEFAULT_SYMMETRY_MEASURE_TYPE = 'csm_wcs_ctwcc'[source]
                +DEFAULT_SYMMETRY_MEASURE_TYPE = 'csm_wcs_ctwcc'[source]
                -DEFAULT_WEIGHT_ESTIMATOR: ClassVar = {'function': 'power2_decreasing_exp', 'options': {'alpha': 1, 'max_csm': 8.0}}[source]
                +DEFAULT_WEIGHT_ESTIMATOR: ClassVar = {'function': 'power2_decreasing_exp', 'options': {'alpha': 1, 'max_csm': 8.0}}[source]
                -SHORT_NAME = 'SelfCSMWeight'[source]
                +SHORT_NAME = 'SelfCSMWeight'[source]
                -as_dict()[source]
                +as_dict()[source]

                MSONable dict.

                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Initialize from dict.

                Parameters:
                @@ -1962,7 +1962,7 @@

                Submodules
                -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
                +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

                Get the weight of a given neighbors set.

                Parameters:
                @@ -1986,7 +1986,7 @@

                Submodules
                -class SimpleAbundanceChemenvStrategy(structure_environments=None, additional_condition=1, symmetry_measure_type='csm_wcs_ctwcc')[source]
                +class SimpleAbundanceChemenvStrategy(structure_environments=None, additional_condition=1, symmetry_measure_type='csm_wcs_ctwcc')[source]

                Bases: AbstractChemenvStrategy

                Simple ChemenvStrategy using the neighbors that are the most “abundant” in the grid of angle and distance parameters for the definition of neighbors in the Voronoi approach. @@ -2000,27 +2000,27 @@

                Submodules
                -DEFAULT_ADDITIONAL_CONDITION = 1[source]
                +DEFAULT_ADDITIONAL_CONDITION = 1[source]

                -DEFAULT_MAX_DIST = 2.0[source]
                +DEFAULT_MAX_DIST = 2.0[source]
                -STRATEGY_DESCRIPTION: str | None = 'Simple Abundance ChemenvStrategy using the most "abundant" neighbors map \nfor the definition of neighbors in the Voronoi approach. \nThe coordination environment is then given as the one with the \nlowest continuous symmetry measure.'[source]
                +STRATEGY_DESCRIPTION: str | None = 'Simple Abundance ChemenvStrategy using the most "abundant" neighbors map \nfor the definition of neighbors in the Voronoi approach. \nThe coordination environment is then given as the one with the \nlowest continuous symmetry measure.'[source]
                -STRATEGY_OPTIONS: ClassVar[dict[str, dict]] = {'additional_condition': {'default': 1, 'internal': '_additional_condition', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt'>}, 'surface_calculation_type': {}}[source]
                +STRATEGY_OPTIONS: ClassVar[dict[str, dict]] = {'additional_condition': {'default': 1, 'internal': '_additional_condition', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt'>}, 'surface_calculation_type': {}}[source]
                -as_dict()[source]
                +as_dict()[source]

                Bson-serializable dict representation of the SimpleAbundanceChemenvStrategy object.

                Returns:
                @@ -2031,7 +2031,7 @@

                Submodules
                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Reconstructs the SimpleAbundanceChemenvStrategy object from a dict representation of the SimpleAbundanceChemenvStrategy object created using the as_dict method.

                @@ -2046,7 +2046,7 @@

                Submodules
                -get_site_coordination_environment(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_map=False)[source]
                +get_site_coordination_environment(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_map=False)[source]

                Get the coordination environment of a given site.

                Parameters:
                @@ -2067,7 +2067,7 @@

                Submodules
                -get_site_coordination_environments(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_maps=False)[source]
                +get_site_coordination_environments(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_maps=False)[source]

                Get the coordination environments of a given site.

                Parameters:
                @@ -2088,7 +2088,7 @@

                Submodules
                -get_site_neighbors(site)[source]
                +get_site_neighbors(site)[source]

                Get the neighbors of a given site with this strategy.

                Parameters:
                @@ -2102,7 +2102,7 @@

                Submodules
                -property uniquely_determines_coordination_environments[source]
                +property uniquely_determines_coordination_environments[source]

                Whether this strategy uniquely determines coordination environments.

                @@ -2110,7 +2110,7 @@

                Submodules
                -class SimplestChemenvStrategy(structure_environments=None, distance_cutoff=1.4, angle_cutoff=0.3, additional_condition=1, continuous_symmetry_measure_cutoff=10, symmetry_measure_type='csm_wcs_ctwcc')[source]
                +class SimplestChemenvStrategy(structure_environments=None, distance_cutoff=1.4, angle_cutoff=0.3, additional_condition=1, continuous_symmetry_measure_cutoff=10, symmetry_measure_type='csm_wcs_ctwcc')[source]

                Bases: AbstractChemenvStrategy

                Simplest ChemenvStrategy using fixed angle and distance parameters for the definition of neighbors in the Voronoi approach. The coordination environment is then given as the one with the lowest continuous symmetry measure.

                @@ -2125,37 +2125,37 @@

                Submodules
                -DEFAULT_ADDITIONAL_CONDITION = 1[source]
                +DEFAULT_ADDITIONAL_CONDITION = 1[source]

                -DEFAULT_ANGLE_CUTOFF = 0.3[source]
                +DEFAULT_ANGLE_CUTOFF = 0.3[source]
                -DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF = 10[source]
                +DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF = 10[source]
                -DEFAULT_DISTANCE_CUTOFF = 1.4[source]
                +DEFAULT_DISTANCE_CUTOFF = 1.4[source]
                -STRATEGY_DESCRIPTION: str | None = 'Simplest ChemenvStrategy using fixed angle and distance parameters \nfor the definition of neighbors in the Voronoi approach. \nThe coordination environment is then given as the one with the \nlowest continuous symmetry measure.'[source]
                +STRATEGY_DESCRIPTION: str | None = 'Simplest ChemenvStrategy using fixed angle and distance parameters \nfor the definition of neighbors in the Voronoi approach. \nThe coordination environment is then given as the one with the \nlowest continuous symmetry measure.'[source]
                -STRATEGY_OPTIONS: ClassVar[dict[str, dict]] = {'additional_condition': {'default': 1, 'internal': '_additional_condition', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt'>}, 'angle_cutoff': {'default': 0.3, 'internal': '_angle_cutoff', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat'>}, 'continuous_symmetry_measure_cutoff': {'default': 10, 'internal': '_continuous_symmetry_measure_cutoff', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat'>}, 'distance_cutoff': {'default': 1.4, 'internal': '_distance_cutoff', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat'>}}[source]
                +STRATEGY_OPTIONS: ClassVar[dict[str, dict]] = {'additional_condition': {'default': 1, 'internal': '_additional_condition', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt'>}, 'angle_cutoff': {'default': 0.3, 'internal': '_angle_cutoff', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat'>}, 'continuous_symmetry_measure_cutoff': {'default': 10, 'internal': '_continuous_symmetry_measure_cutoff', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat'>}, 'distance_cutoff': {'default': 1.4, 'internal': '_distance_cutoff', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat'>}}[source]
                -add_strategy_visualization_to_subplot(subplot, visualization_options=None, plot_type=None)[source]
                +add_strategy_visualization_to_subplot(subplot, visualization_options=None, plot_type=None)[source]

                Add a visual of the strategy on a distance-angle plot.

                Parameters:
                @@ -2170,19 +2170,19 @@

                Submodules
                -property additional_condition: AdditionalConditionInt[source]
                +property additional_condition: AdditionalConditionInt[source]

                Additional condition for this strategy.

                -property angle_cutoff[source]
                +property angle_cutoff[source]

                Angle cutoff used.

                -as_dict()[source]
                +as_dict()[source]

                Bson-serializable dict representation of the SimplestChemenvStrategy object.

                Returns:
                @@ -2193,19 +2193,19 @@

                Submodules
                -property continuous_symmetry_measure_cutoff[source]
                +property continuous_symmetry_measure_cutoff[source]

                CSM cutoff used.

                -property distance_cutoff[source]
                +property distance_cutoff[source]

                Distance cutoff used.

                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Reconstructs the SimplestChemenvStrategy object from a dict representation of the SimplestChemenvStrategy object created using the as_dict method.

                @@ -2220,7 +2220,7 @@

                Submodules
                -get_site_coordination_environment(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_map=False)[source]
                +get_site_coordination_environment(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_map=False)[source]

                Get the coordination environment of a given site.

                Parameters:
                @@ -2241,7 +2241,7 @@

                Submodules
                -get_site_coordination_environments(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_maps=False)[source]
                +get_site_coordination_environments(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_maps=False)[source]

                Get the coordination environments of a given site.

                Parameters:
                @@ -2262,7 +2262,7 @@

                Submodules
                -get_site_coordination_environments_fractions(site, isite=None, dequivsite=None, dthissite=None, mysym=None, ordered=True, min_fraction=0, return_maps=True, return_strategy_dict_info=False)[source]
                +get_site_coordination_environments_fractions(site, isite=None, dequivsite=None, dthissite=None, mysym=None, ordered=True, min_fraction=0, return_maps=True, return_strategy_dict_info=False)[source]

                Get the coordination environments of a given site and additional information.

                Parameters:
                @@ -2286,7 +2286,7 @@

                Submodules
                -get_site_neighbors(site, isite=None, dequivsite=None, dthissite=None, mysym=None)[source]
                +get_site_neighbors(site, isite=None, dequivsite=None, dthissite=None, mysym=None)[source]

                Get the neighbors of a given site.

                Parameters:
                @@ -2306,7 +2306,7 @@

                Submodules
                -property uniquely_determines_coordination_environments[source]
                +property uniquely_determines_coordination_environments[source]

                Whether this strategy uniquely determines coordination environments.

                @@ -2314,17 +2314,17 @@

                Submodules
                -class StrategyOption[source]
                +class StrategyOption[source]

                Bases: MSONable, ABC

                Abstract class for the options of the chemenv strategies.

                -allowed_values: str | None = None[source]
                +allowed_values: str | None = None[source]
                -abstract as_dict()[source]
                +abstract as_dict()[source]

                A JSON-serializable dict representation of this strategy option.

                @@ -2332,7 +2332,7 @@

                Submodules
                -class TargetedPenaltiedAbundanceChemenvStrategy(structure_environments=None, truncate_dist_ang=True, additional_condition=1, max_nabundant=5, target_environments=('O:6',), target_penalty_type='max_csm', max_csm=5.0, symmetry_measure_type='csm_wcs_ctwcc')[source]
                +class TargetedPenaltiedAbundanceChemenvStrategy(structure_environments=None, truncate_dist_ang=True, additional_condition=1, max_nabundant=5, target_environments=('O:6',), target_penalty_type='max_csm', max_csm=5.0, symmetry_measure_type='csm_wcs_ctwcc')[source]

                Bases: SimpleAbundanceChemenvStrategy

                Simple ChemenvStrategy using the neighbors that are the most “abundant” in the grid of angle and distance parameters for the definition of neighbors in the Voronoi approach, with a bias for a given list of target @@ -2356,12 +2356,12 @@

                Submodules
                -DEFAULT_TARGET_ENVIRONMENTS = ('O:6',)[source]
                +DEFAULT_TARGET_ENVIRONMENTS = ('O:6',)[source]

                -as_dict()[source]
                +as_dict()[source]

                Bson-serializable dict representation of the TargetedPenaltiedAbundanceChemenvStrategy object.

                Returns:
                @@ -2372,7 +2372,7 @@

                Submodules
                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Reconstructs the TargetedPenaltiedAbundanceChemenvStrategy object from a dict representation of the TargetedPenaltiedAbundanceChemenvStrategy object created using the as_dict method.

                @@ -2387,7 +2387,7 @@

                Submodules
                -get_site_coordination_environment(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_map=False)[source]
                +get_site_coordination_environment(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_map=False)[source]

                Get the coordination environment of a given site.

                Parameters:
                @@ -2408,7 +2408,7 @@

                Submodules
                -property uniquely_determines_coordination_environments[source]
                +property uniquely_determines_coordination_environments[source]

                Whether this strategy uniquely determines coordination environments.

                @@ -2416,7 +2416,7 @@

                Submodules
                -class WeightedNbSetChemenvStrategy(structure_environments=None, additional_condition=1, symmetry_measure_type='csm_wcs_ctwcc', nb_set_weights=None, ce_estimator={'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}})[source]
                +class WeightedNbSetChemenvStrategy(structure_environments=None, additional_condition=1, symmetry_measure_type='csm_wcs_ctwcc', nb_set_weights=None, ce_estimator={'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}})[source]

                Bases: AbstractChemenvStrategy

                WeightedNbSetChemenvStrategy.

                Constructor for the WeightedNbSetChemenvStrategy.

                @@ -2428,17 +2428,17 @@

                Submodules
                -DEFAULT_CE_ESTIMATOR: ClassVar = {'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}}[source]
                +DEFAULT_CE_ESTIMATOR: ClassVar = {'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}}[source]

                -STRATEGY_DESCRIPTION: str | None = '    WeightedNbSetChemenvStrategy'[source]
                +STRATEGY_DESCRIPTION: str | None = '    WeightedNbSetChemenvStrategy'[source]
                -as_dict()[source]
                +as_dict()[source]

                Bson-serializable dict representation of the WeightedNbSetChemenvStrategy object.

                Returns:
                @@ -2449,7 +2449,7 @@

                Submodules
                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Reconstructs the WeightedNbSetChemenvStrategy object from a dict representation of the WeightedNbSetChemenvStrategy object created using the as_dict method.

                @@ -2464,14 +2464,14 @@

                Submodules
                -get_site_coordination_environment(site)[source]
                +get_site_coordination_environment(site)[source]

                Get the coordination environment of a given site.

                Not implemented for this strategy

                -get_site_coordination_environments(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_maps=False)[source]
                +get_site_coordination_environments(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_maps=False)[source]

                Get the coordination environments of a given site.

                Parameters:
                @@ -2492,7 +2492,7 @@

                Submodules
                -get_site_coordination_environments_fractions(site, isite=None, dequivsite=None, dthissite=None, mysym=None, ordered=True, min_fraction=0, return_maps=True, return_strategy_dict_info=False, return_all=False)[source]
                +get_site_coordination_environments_fractions(site, isite=None, dequivsite=None, dthissite=None, mysym=None, ordered=True, min_fraction=0, return_maps=True, return_strategy_dict_info=False, return_all=False)[source]

                Get the coordination environments of a given site and additional information.

                Parameters:
                @@ -2516,14 +2516,14 @@

                Submodules
                -get_site_neighbors(site)[source]
                +get_site_neighbors(site)[source]

                Get the neighbors of a given site.

                Not implemented for this strategy.

                -property uniquely_determines_coordination_environments[source]
                +property uniquely_determines_coordination_environments[source]

                Whether this strategy uniquely determines coordination environments.

                @@ -2531,7 +2531,7 @@

                Submodules
                -get_effective_csm(nb_set, cn_map, structure_environments, additional_info, symmetry_measure_type, max_effective_csm, effective_csm_estimator_ratio_function)[source]
                +get_effective_csm(nb_set, cn_map, structure_environments, additional_info, symmetry_measure_type, max_effective_csm, effective_csm_estimator_ratio_function)[source]

                Get the effective continuous symmetry measure of a given neighbors set.

                Parameters:
                @@ -2553,7 +2553,7 @@

                Submodules
                -set_info(additional_info, field, isite, cn_map, value) → None[source]
                +set_info(additional_info, field, isite, cn_map, value) → None[source]

                Set additional information for the weights.

                Parameters:
                @@ -2583,7 +2583,7 @@

                Submodules
                -class AbstractChemenvAlgorithm(algorithm_type)[source]
                +class AbstractChemenvAlgorithm(algorithm_type)[source]

                Bases: MSONable, ABC

                Base class used to define a Chemenv algorithm used to identify the correct permutation for the computation of the Continuous Symmetry Measure.

                @@ -2595,13 +2595,13 @@

                Submodules
                -property algorithm_type: str[source]
                +property algorithm_type: str[source]

                The type of algorithm.

                -abstract as_dict() → dict[str, Any][source]
                +abstract as_dict() → dict[str, Any][source]

                A JSON-serializable dict representation of the algorithm.

                @@ -2609,7 +2609,7 @@

                Submodules
                -class AllCoordinationGeometries(permutations_safe_override=False, only_symbols=None)[source]
                +class AllCoordinationGeometries(permutations_safe_override=False, only_symbols=None)[source]

                Bases: dict

                Store all the reference “coordination geometries” (list with instances of the CoordinationGeometry classes).

                @@ -2624,7 +2624,7 @@

                Submodules
                -get_geometries(coordination=None, returned='cg')[source]
                +get_geometries(coordination=None, returned='cg')[source]

                Get a list of coordination geometries with the given coordination number.

                Parameters:
                @@ -2638,7 +2638,7 @@

                Submodules
                -get_geometry_from_IUCr_symbol(IUCr_symbol: str) → CoordinationGeometry[source]
                +get_geometry_from_IUCr_symbol(IUCr_symbol: str) → CoordinationGeometry[source]

                Get the coordination geometry of the given IUCr symbol.

                Parameters:
                @@ -2649,7 +2649,7 @@

                Submodules
                -get_geometry_from_IUPAC_symbol(IUPAC_symbol: str) → CoordinationGeometry[source]
                +get_geometry_from_IUPAC_symbol(IUPAC_symbol: str) → CoordinationGeometry[source]

                Get the coordination geometry of the given IUPAC symbol.

                Parameters:
                @@ -2660,7 +2660,7 @@

                Submodules
                -get_geometry_from_mp_symbol(mp_symbol: str) → CoordinationGeometry[source]
                +get_geometry_from_mp_symbol(mp_symbol: str) → CoordinationGeometry[source]

                Get the coordination geometry of the given mp_symbol.

                Parameters:
                @@ -2671,7 +2671,7 @@

                Submodules
                -get_geometry_from_name(name: str) → CoordinationGeometry[source]
                +get_geometry_from_name(name: str) → CoordinationGeometry[source]

                Get the coordination geometry of the given name.

                Parameters:
                @@ -2682,7 +2682,7 @@

                Submodules
                -get_implemented_geometries(coordination=None, returned='cg', include_deactivated=False)[source]
                +get_implemented_geometries(coordination=None, returned='cg', include_deactivated=False)[source]

                Get a list of the implemented coordination geometries with the given coordination number.

                Parameters:
                @@ -2698,7 +2698,7 @@

                Submodules
                -get_not_implemented_geometries(coordination=None, returned='mp_symbol')[source]
                +get_not_implemented_geometries(coordination=None, returned='mp_symbol')[source]

                Get a list of the implemented coordination geometries with the given coordination number.

                Parameters:
                @@ -2713,7 +2713,7 @@

                Submodules
                -get_symbol_cn_mapping(coordination=None)[source]
                +get_symbol_cn_mapping(coordination=None)[source]

                Get a dictionary mapping the symbol of a CoordinationGeometry to its coordination.

                Parameters:
                @@ -2730,7 +2730,7 @@

                Submodules
                -get_symbol_name_mapping(coordination=None)[source]
                +get_symbol_name_mapping(coordination=None)[source]

                Get a dictionary mapping the symbol of a CoordinationGeometry to its name.

                Parameters:
                @@ -2747,7 +2747,7 @@

                Submodules
                -is_a_valid_coordination_geometry(mp_symbol=None, IUPAC_symbol=None, IUCr_symbol=None, name=None, cn=None) → bool[source]
                +is_a_valid_coordination_geometry(mp_symbol=None, IUPAC_symbol=None, IUCr_symbol=None, name=None, cn=None) → bool[source]

                Checks whether a given coordination geometry is valid (exists) and whether the parameters are coherent with each other.

                @@ -2765,7 +2765,7 @@

                Submodules
                -pretty_print(type='implemented_geometries', maxcn=8, additional_info=None)[source]
                +pretty_print(type='implemented_geometries', maxcn=8, additional_info=None)[source]

                Get a string with a list of the Coordination Geometries.

                Parameters:
                @@ -2789,7 +2789,7 @@

                Submodules
                -class CoordinationGeometry(mp_symbol, name, alternative_names=None, IUPAC_symbol=None, IUCr_symbol=None, coordination=None, central_site=None, points=None, solid_angles=None, permutations_safe_override=False, deactivate=False, faces=None, edges=None, algorithms=None, equivalent_indices=None, neighbors_sets_hints=None)[source]
                +class CoordinationGeometry(mp_symbol, name, alternative_names=None, IUPAC_symbol=None, IUCr_symbol=None, coordination=None, central_site=None, points=None, solid_angles=None, permutations_safe_override=False, deactivate=False, faces=None, edges=None, algorithms=None, equivalent_indices=None, neighbors_sets_hints=None)[source]

                Bases: object

                Store the ideal representation of a chemical environment or “coordination geometry”.

                Initialize one “coordination geometry” according to [Pure Appl. Chem., Vol. 79, No. 10, pp. 1779–1799, 2007] @@ -2821,36 +2821,36 @@

                Submodules
                -CSM_SKIP_SEPARATION_PLANE_ALGO = 10.0[source]
                +CSM_SKIP_SEPARATION_PLANE_ALGO = 10.0[source]

                -property IUCr_symbol: str[source]
                +property IUCr_symbol: str[source]

                The IUCr symbol of this coordination geometry.

                -property IUCr_symbol_str[source]
                +property IUCr_symbol_str[source]

                A string representation of the IUCr symbol of this coordination geometry.

                -property IUPAC_symbol: str[source]
                +property IUPAC_symbol: str[source]

                The IUPAC symbol of this coordination geometry.

                -property IUPAC_symbol_str: str[source]
                +property IUPAC_symbol_str: str[source]

                A string representation of the IUPAC symbol of this coordination geometry.

                -class NeighborsSetsHints(hints_type, options)[source]
                +class NeighborsSetsHints(hints_type, options)[source]

                Bases: object

                Class used to describe neighbors sets hints.

                This allows to possibly get a lower coordination from a capped-like model polyhedron.

                @@ -2866,18 +2866,18 @@

                Submodules
                -ALLOWED_HINTS_TYPES = ('single_cap', 'double_cap', 'triple_cap')[source]
                +ALLOWED_HINTS_TYPES = ('single_cap', 'double_cap', 'triple_cap')[source]

                -as_dict()[source]
                +as_dict()[source]

                A JSON-serializable dict representation of this NeighborsSetsHints.

                -double_cap_hints(hints_info)[source]
                +double_cap_hints(hints_info)[source]

                Return hints for an additional neighbors set, i.e. the voronoi indices that constitute this new neighbors set, in case of a “Double cap” hint.

                @@ -2895,13 +2895,13 @@

                Submodules
                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Reconstruct the NeighborsSetsHints from a JSON-serializable dict.

                -hints(hints_info)[source]
                +hints(hints_info)[source]

                Return hints for an additional neighbors set, i.e. the voronoi indices that constitute this new neighbors set.

                @@ -2919,7 +2919,7 @@

                Submodules
                -single_cap_hints(hints_info)[source]
                +single_cap_hints(hints_info)[source]

                Return hints for an additional neighbors set, i.e. the voronoi indices that constitute this new neighbors set, in case of a “Single cap” hint.

                @@ -2937,7 +2937,7 @@

                Submodules
                -triple_cap_hints(hints_info)[source]
                +triple_cap_hints(hints_info)[source]

                Return hints for an additional neighbors set, i.e. the voronoi indices that constitute this new neighbors set, in case of a “Triple cap” hint.

                @@ -2957,51 +2957,51 @@

                Submodules
                -property algorithms[source]
                +property algorithms[source]

                The list of algorithms that are used to identify this coordination geometry.

                -as_dict()[source]
                +as_dict()[source]

                A JSON-serializable dict representation of this CoordinationGeometry.

                -property ce_symbol: str[source]
                +property ce_symbol: str[source]

                The symbol of this coordination geometry. Same as the MP symbol.

                -property coordination_number[source]
                +property coordination_number[source]

                The coordination number of this coordination geometry.

                -property distfactor_max[source]
                +property distfactor_max[source]

                The maximum distfactor for the perfect CoordinationGeometry (usually 1.0 for symmetric polyhedrons).

                -edges(sites, permutation=None, input='sites')[source]
                +edges(sites, permutation=None, input='sites')[source]

                Get the list of edges of this coordination geometry. Each edge is given as a list of its end vertices coordinates.

                -faces(sites, permutation=None)[source]
                +faces(sites, permutation=None)[source]

                Get the list of faces of this coordination geometry. Each face is given as a list of its vertices coordinates.

                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Reconstructs the CoordinationGeometry from its JSON-serializable dict representation.

                Parameters:
                @@ -3015,55 +3015,55 @@

                Submodules
                -get_central_site()[source]
                +get_central_site()[source]

                Get the central site of this coordination geometry.

                -get_coordination_number() → int[source]
                +get_coordination_number() → int[source]

                Get the coordination number of this coordination geometry.

                -get_name() → str[source]
                +get_name() → str[source]

                Get the name of this coordination geometry.

                -get_pmeshes(sites, permutation=None)[source]
                +get_pmeshes(sites, permutation=None)[source]

                Get the pmesh strings used for jmol to show this geometry.

                -is_implemented() → bool[source]
                +is_implemented() → bool[source]

                Get True if this coordination geometry is implemented.

                -property mp_symbol: str[source]
                +property mp_symbol: str[source]

                The MP symbol of this coordination geometry.

                -property number_of_permutations[source]
                +property number_of_permutations[source]

                The number of permutations of this coordination geometry.

                -property pauling_stability_ratio[source]
                +property pauling_stability_ratio[source]

                The theoretical Pauling stability ratio (rC/rA) for this environment.

                -ref_permutation(permutation)[source]
                +ref_permutation(permutation)[source]

                Get the reference permutation for a set of equivalent permutations.

                Can be useful to skip permutations that have already been performed.

                @@ -3081,7 +3081,7 @@

                Submodules
                -solid_angles(permutation=None)[source]
                +solid_angles(permutation=None)[source]

                Get the list of “perfect” solid angles Each edge is given as a list of its end vertices coordinates.

                @@ -3090,7 +3090,7 @@

                Submodules
                -class ExplicitPermutationsAlgorithm(permutations)[source]
                +class ExplicitPermutationsAlgorithm(permutations)[source]

                Bases: AbstractChemenvAlgorithm

                Algorithm doing the explicit permutations for the calculation of the Continuous Symmetry Measure.

                @@ -3102,19 +3102,19 @@

                Submodules
                -as_dict()[source]
                +as_dict()[source]

                JSON-serializable representation of this ExplicitPermutationsAlgorithm.

                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Reconstruct ExplicitPermutationsAlgorithm from its JSON-serializable dict representation.

                -property permutations: list[list[int]][source]
                +property permutations: list[list[int]][source]

                Permutations to be performed for this algorithm.

                @@ -3122,7 +3122,7 @@

                Submodules
                -class SeparationPlane(plane_points, mirror_plane=False, ordered_plane=False, point_groups=None, ordered_point_groups=None, explicit_permutations=None, minimum_number_of_points=None, explicit_optimized_permutations=None, multiplicity=None, other_plane_points=None)[source]
                +class SeparationPlane(plane_points, mirror_plane=False, ordered_plane=False, point_groups=None, ordered_point_groups=None, explicit_permutations=None, minimum_number_of_points=None, explicit_optimized_permutations=None, multiplicity=None, other_plane_points=None)[source]

                Bases: AbstractChemenvAlgorithm

                Algorithm using separation planes for the calculation of the Continuous Symmetry Measure.

                @@ -3153,14 +3153,14 @@

                Submodules
                -property argsorted_ref_separation_perm: list[int][source]
                +property argsorted_ref_separation_perm: list[int][source]

                “Arg sorted” ordered indices of the separation plane.

                This is used in the identification of the final permutation to be used.

                -as_dict()[source]
                +as_dict()[source]
                Returns:

                JSON-serializable dict representation of this SeparationPlane algorithm.

                @@ -3173,7 +3173,7 @@

                Submodules
                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Reconstructs the SeparationPlane algorithm from its JSON-serializable dict representation.

                Parameters:
                @@ -3190,13 +3190,13 @@

                Submodules
                -property permutations: list[list[int]][source]
                +property permutations: list[list[int]][source]

                List of permutations to be performed for this separation plane algorithm.

                -property ref_separation_perm: list[int][source]
                +property ref_separation_perm: list[int][source]

                Ordered indices of the separation plane.

                Examples

                For a separation plane of type 2|4|3, with plane_points indices [0, 3, 5, 8] and @@ -3206,7 +3206,7 @@

                Submodules
                -safe_separation_permutations(ordered_plane=False, ordered_point_groups=None, add_opposite=False)[source]
                +safe_separation_permutations(ordered_plane=False, ordered_point_groups=None, add_opposite=False)[source]

                Simple and safe permutations for this separation plane.

                This is not meant to be used in production. Default configuration for ChemEnv does not use this method.

                @@ -3246,7 +3246,7 @@

                Submodules
                -class AbstractGeometry(central_site=None, bare_coords=None, centering_type='standard', include_central_site_in_centroid=False, optimization=None)[source]
                +class AbstractGeometry(central_site=None, bare_coords=None, centering_type='standard', include_central_site_in_centroid=False, optimization=None)[source]

                Bases: object

                Describe a geometry (perfect or distorted).

                Constructor for the abstract geometry.

                @@ -3266,19 +3266,19 @@

                Submodules
                -property cn[source]
                +property cn[source]

                Coordination number.

                -property coordination_number[source]
                +property coordination_number[source]

                Coordination number.

                -classmethod from_cg(cg, centering_type='standard', include_central_site_in_centroid=False) → Self[source]
                +classmethod from_cg(cg, centering_type='standard', include_central_site_in_centroid=False) → Self[source]
                Parameters:
                  @@ -3292,7 +3292,7 @@

                  Submodules
                  -points_wcs_csc(permutation=None)[source]
                  +points_wcs_csc(permutation=None)[source]
                  Parameters:

                  permutation

                  @@ -3302,7 +3302,7 @@

                  Submodules
                  -points_wcs_ctwcc(permutation=None)[source]
                  +points_wcs_ctwcc(permutation=None)[source]
                  Parameters:

                  permutation

                  @@ -3312,7 +3312,7 @@

                  Submodules
                  -points_wcs_ctwocc(permutation=None)[source]
                  +points_wcs_ctwocc(permutation=None)[source]
                  Parameters:

                  permutation

                  @@ -3322,7 +3322,7 @@

                  Submodules
                  -points_wocs_csc(permutation=None)[source]
                  +points_wocs_csc(permutation=None)[source]
                  Parameters:

                  permutation

                  @@ -3332,7 +3332,7 @@

                  Submodules
                  -points_wocs_ctwcc(permutation=None)[source]
                  +points_wocs_ctwcc(permutation=None)[source]
                  Parameters:

                  permutation

                  @@ -3342,7 +3342,7 @@

                  Submodules
                  -points_wocs_ctwocc(permutation=None)[source]
                  +points_wocs_ctwocc(permutation=None)[source]
                  Parameters:

                  permutation

                  @@ -3354,7 +3354,7 @@

                  Submodules
                  -class LocalGeometryFinder(permutations_safe_override: bool = False, plane_ordering_override: bool = True, plane_safe_permutations: bool = False, only_symbols=None)[source]
                  +class LocalGeometryFinder(permutations_safe_override: bool = False, plane_ordering_override: bool = True, plane_safe_permutations: bool = False, only_symbols=None)[source]

                  Bases: object

                  Main class used to find the local environments in a structure.

                  @@ -3370,47 +3370,47 @@

                  Submodules
                  -BVA_DISTANCE_SCALE_FACTORS: ClassVar = {'GGA_relaxed': 1.015, 'LDA_relaxed': 0.995, 'experimental': 1.0}[source]
                  +BVA_DISTANCE_SCALE_FACTORS: ClassVar = {'GGA_relaxed': 1.015, 'LDA_relaxed': 0.995, 'experimental': 1.0}[source]

                  -DEFAULT_BVA_DISTANCE_SCALE_FACTOR = 1.0[source]
                  +DEFAULT_BVA_DISTANCE_SCALE_FACTOR = 1.0[source]
                  -DEFAULT_SPG_ANALYZER_OPTIONS: ClassVar = {'angle_tolerance': 5, 'symprec': 0.001}[source]
                  +DEFAULT_SPG_ANALYZER_OPTIONS: ClassVar = {'angle_tolerance': 5, 'symprec': 0.001}[source]
                  -DEFAULT_STRATEGY = <pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy object>[source]
                  +DEFAULT_STRATEGY = <pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy object>[source]
                  -PRESETS: ClassVar = {'DEFAULT': {'maximum_distance_factor': 2.0, 'minimum_angle_factor': 0.05, 'optimization': 2, 'voronoi_normalized_angle_tolerance': 0.03, 'voronoi_normalized_distance_tolerance': 0.05}}[source]
                  +PRESETS: ClassVar = {'DEFAULT': {'maximum_distance_factor': 2.0, 'minimum_angle_factor': 0.05, 'optimization': 2, 'voronoi_normalized_angle_tolerance': 0.03, 'voronoi_normalized_distance_tolerance': 0.05}}[source]
                  -STRUCTURE_REFINEMENT_NONE = 'none'[source]
                  +STRUCTURE_REFINEMENT_NONE = 'none'[source]
                  -STRUCTURE_REFINEMENT_REFINED = 'refined'[source]
                  +STRUCTURE_REFINEMENT_REFINED = 'refined'[source]
                  -STRUCTURE_REFINEMENT_SYMMETRIZED = 'symmetrized'[source]
                  +STRUCTURE_REFINEMENT_SYMMETRIZED = 'symmetrized'[source]
                  -compute_coordination_environments(structure, indices=None, only_cations=True, strategy=<pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy object>, valences='bond-valence-analysis', initial_structure_environments=None)[source]
                  +compute_coordination_environments(structure, indices=None, only_cations=True, strategy=<pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy object>, valences='bond-valence-analysis', initial_structure_environments=None)[source]
                  Parameters:
                    @@ -3427,7 +3427,7 @@

                    Submodules
                    -compute_structure_environments(excluded_atoms=None, only_atoms=None, only_cations=True, only_indices=None, maximum_distance_factor=2.0, minimum_angle_factor=0.05, max_cn=None, min_cn=None, only_symbols=None, valences='undefined', additional_conditions=None, info=None, timelimit=None, initial_structure_environments=None, get_from_hints=False, voronoi_normalized_distance_tolerance=0.05, voronoi_normalized_angle_tolerance=0.03, voronoi_distance_cutoff=None, recompute=None, optimization=2)[source]
                    +compute_structure_environments(excluded_atoms=None, only_atoms=None, only_cations=True, only_indices=None, maximum_distance_factor=2.0, minimum_angle_factor=0.05, max_cn=None, min_cn=None, only_symbols=None, valences='undefined', additional_conditions=None, info=None, timelimit=None, initial_structure_environments=None, get_from_hints=False, voronoi_normalized_distance_tolerance=0.05, voronoi_normalized_angle_tolerance=0.03, voronoi_distance_cutoff=None, recompute=None, optimization=2)[source]

                    Compute and returns the StructureEnvironments object containing all the information about the coordination environments in the structure.

                    @@ -3478,7 +3478,7 @@

                    Submodules
                    -coordination_geometry_symmetry_measures(coordination_geometry, tested_permutations=False, points_perfect=None, optimization=None)[source]
                    +coordination_geometry_symmetry_measures(coordination_geometry, tested_permutations=False, points_perfect=None, optimization=None)[source]

                    Get the symmetry measures of a given coordination_geometry for a set of permutations depending on the permutation setup. Depending on the parameters of the LocalGeometryFinder and on the coordination geometry, different methods are called.

                    @@ -3497,7 +3497,7 @@

                    Submodules
                    -coordination_geometry_symmetry_measures_fallback_random(coordination_geometry, n_random=10, points_perfect=None, **kwargs)[source]
                    +coordination_geometry_symmetry_measures_fallback_random(coordination_geometry, n_random=10, points_perfect=None, **kwargs)[source]

                    Get the symmetry measures for a random set of permutations for the coordination geometry “coordination_geometry”. Fallback implementation for the plane separation algorithms measures of each permutation.

                    @@ -3516,7 +3516,7 @@

                    Submodules
                    -coordination_geometry_symmetry_measures_separation_plane(coordination_geometry, separation_plane_algo, testing=False, tested_permutations=False, points_perfect=None)[source]
                    +coordination_geometry_symmetry_measures_separation_plane(coordination_geometry, separation_plane_algo, testing=False, tested_permutations=False, points_perfect=None)[source]

                    Get the symmetry measures of the given coordination geometry “coordination_geometry” using separation facets to reduce the complexity of the system. Caller to the refined 2POINTS, 3POINTS and other …

                    @@ -3531,7 +3531,7 @@

                    Submodules
                    -coordination_geometry_symmetry_measures_separation_plane_optim(coordination_geometry, separation_plane_algo, points_perfect=None, nb_set=None, optimization=None)[source]
                    +coordination_geometry_symmetry_measures_separation_plane_optim(coordination_geometry, separation_plane_algo, points_perfect=None, nb_set=None, optimization=None)[source]

                    Get the symmetry measures of the given coordination geometry “coordination_geometry” using separation facets to reduce the complexity of the system. Caller to the refined 2POINTS, 3POINTS and other …

                    @@ -3561,7 +3561,7 @@

                    Submodules
                    -coordination_geometry_symmetry_measures_sepplane_optim(coordination_geometry, points_perfect=None, nb_set=None, optimization=None)[source]
                    +coordination_geometry_symmetry_measures_sepplane_optim(coordination_geometry, points_perfect=None, nb_set=None, optimization=None)[source]

                    Get the symmetry measures of a given coordination_geometry for a set of permutations depending on the permutation setup. Depending on the parameters of the LocalGeometryFinder and on the coordination geometry, different methods are called.

                    @@ -3580,7 +3580,7 @@

                    Submodules
                    -coordination_geometry_symmetry_measures_standard(coordination_geometry, algo, points_perfect=None, optimization=None)[source]
                    +coordination_geometry_symmetry_measures_standard(coordination_geometry, algo, points_perfect=None, optimization=None)[source]

                    Get the symmetry measures for a set of permutations (whose setup depends on the coordination geometry) for the coordination geometry “coordination_geometry”. Standard implementation looking for the symmetry measures of each permutation.

                    @@ -3596,7 +3596,7 @@

                    Submodules
                    -get_coordination_symmetry_measures(only_minimum=True, all_csms=True, optimization=None)[source]
                    +get_coordination_symmetry_measures(only_minimum=True, all_csms=True, optimization=None)[source]

                    Get the continuous symmetry measures of the current local geometry in a dictionary.

                    Returns:
                    @@ -3607,7 +3607,7 @@

                    Submodules
                    -get_coordination_symmetry_measures_optim(only_minimum=True, all_csms=True, nb_set=None, optimization=None)[source]
                    +get_coordination_symmetry_measures_optim(only_minimum=True, all_csms=True, nb_set=None, optimization=None)[source]

                    Get the continuous symmetry measures of the current local geometry in a dictionary.

                    Returns:
                    @@ -3618,7 +3618,7 @@

                    Submodules
                    -get_structure()[source]
                    +get_structure()[source]

                    Get the pymatgen Structure that has been setup for the identification of geometries (the initial one might have been refined/symmetrized using the SpaceGroupAnalyzer).

                    @@ -3631,7 +3631,7 @@

                    Submodules
                    -set_structure(lattice: Lattice, species, coords, coords_are_cartesian)[source]
                    +set_structure(lattice: Lattice, species, coords, coords_are_cartesian)[source]

                    Set up the pymatgen structure for which the coordination geometries have to be identified starting from the lattice, the species and the coordinates.

                    @@ -3648,7 +3648,7 @@

                    Submodules
                    -setup_explicit_indices_local_geometry(explicit_indices)[source]
                    +setup_explicit_indices_local_geometry(explicit_indices)[source]

                    Set up explicit indices for the local geometry, for testing purposes.

                    Parameters:
                    @@ -3660,7 +3660,7 @@

                    Submodules
                    -setup_local_geometry(isite, coords, optimization=None)[source]
                    +setup_local_geometry(isite, coords, optimization=None)[source]

                    Set up the AbstractGeometry for the local geometry of site with index isite.

                    Parameters:
                    @@ -3674,7 +3674,7 @@

                    Submodules
                    -setup_ordered_indices_local_geometry(coordination)[source]
                    +setup_ordered_indices_local_geometry(coordination)[source]

                    Set up ordered indices for the local geometry, for testing purposes.

                    Parameters:
                    @@ -3685,7 +3685,7 @@

                    Submodules
                    -setup_parameter(parameter, value)[source]
                    +setup_parameter(parameter, value)[source]

                    Setup of one specific parameter to the given value. The other parameters are unchanged. See setup_parameters method for the list of possible parameters.

                    @@ -3700,7 +3700,7 @@

                    Submodules
                    -setup_parameters(centering_type='standard', include_central_site_in_centroid=False, bva_distance_scale_factor=None, structure_refinement='refined', spg_analyzer_options=None)[source]
                    +setup_parameters(centering_type='standard', include_central_site_in_centroid=False, bva_distance_scale_factor=None, structure_refinement='refined', spg_analyzer_options=None)[source]

                    Setup of the parameters for the coordination geometry finder. A reference point for the geometries has to be chosen. This can be the centroid of the structure (including or excluding the atom for which the coordination geometry is looked for) or the atom itself. In the ‘standard’ centering_type, the reference point is the central @@ -3724,7 +3724,7 @@

                    Submodules
                    -setup_random_indices_local_geometry(coordination)[source]
                    +setup_random_indices_local_geometry(coordination)[source]

                    Set up random indices for the local geometry, for testing purposes.

                    Parameters:
                    @@ -3735,7 +3735,7 @@

                    Submodules
                    -setup_random_structure(coordination)[source]
                    +setup_random_structure(coordination)[source]

                    Set up a purely random structure with a given coordination.

                    Parameters:
                    @@ -3746,7 +3746,7 @@

                    Submodules
                    -setup_structure(structure: Structure)[source]
                    +setup_structure(structure: Structure)[source]

                    Set up the structure for which the coordination geometries have to be identified. The structure is analyzed with the space group analyzer and a refined structure is used.

                    @@ -3758,7 +3758,7 @@

                    Submodules
                    -setup_test_perfect_environment(symbol, randomness=False, max_random_dist=0.1, symbol_type='mp_symbol', indices='RANDOM', random_translation='NONE', random_rotation='NONE', random_scale='NONE', points=None)[source]
                    +setup_test_perfect_environment(symbol, randomness=False, max_random_dist=0.1, symbol_type='mp_symbol', indices='RANDOM', random_translation='NONE', random_rotation='NONE', random_scale='NONE', points=None)[source]
                    Parameters:
                      @@ -3778,7 +3778,7 @@

                      Submodules
                      -update_nb_set_environments(se, isite, cn, inb_set, nb_set, recompute=False, optimization=None)[source]
                      +update_nb_set_environments(se, isite, cn, inb_set, nb_set, recompute=False, optimization=None)[source]
                      Parameters:
                        @@ -3798,7 +3798,7 @@

                        Submodules
                        -find_rotation(points_distorted, points_perfect)[source]
                        +find_rotation(points_distorted, points_perfect)[source]

                        This finds the rotation matrix that aligns the (distorted) set of points “points_distorted” with respect to the (perfect) set of points “points_perfect” in a least-square sense.

                        @@ -3817,7 +3817,7 @@

                        Submodules
                        -find_scaling_factor(points_distorted, points_perfect, rot)[source]
                        +find_scaling_factor(points_distorted, points_perfect, rot)[source]

                        This finds the scaling factor between the (distorted) set of points “points_distorted” and the (perfect) set of points “points_perfect” in a least-square sense.

                        @@ -3837,7 +3837,7 @@

                        Submodules
                        -symmetry_measure(points_distorted, points_perfect)[source]
                        +symmetry_measure(points_distorted, points_perfect)[source]

                        Computes the continuous symmetry measure of the (distorted) set of points “points_distorted” with respect to the (perfect) set of points “points_perfect”.

                        @@ -3865,7 +3865,7 @@

                        Submodules
                        -class ChemicalEnvironments(coord_geoms=None)[source]
                        +class ChemicalEnvironments(coord_geoms=None)[source]

                        Bases: MSONable

                        Store all the information about the chemical environment of a given site for a given list of coordinated neighbors (internally called “cn_map”).

                        @@ -3878,7 +3878,7 @@

                        Submodules
                        -add_coord_geom(mp_symbol, symmetry_measure, algo='UNKNOWN', permutation=None, override=False, local2perfect_map=None, perfect2local_map=None, detailed_voronoi_index=None, other_symmetry_measures=None, rotation_matrix=None, scaling_factor=None)[source]
                        +add_coord_geom(mp_symbol, symmetry_measure, algo='UNKNOWN', permutation=None, override=False, local2perfect_map=None, perfect2local_map=None, detailed_voronoi_index=None, other_symmetry_measures=None, rotation_matrix=None, scaling_factor=None)[source]

                        Adds a coordination geometry to the ChemicalEnvironments object.

                        Parameters:
                        @@ -3905,7 +3905,7 @@

                        Submodules
                        -as_dict()[source]
                        +as_dict()[source]

                        Get a dictionary representation of the ChemicalEnvironments object.

                        Returns:
                        @@ -3916,7 +3916,7 @@

                        Submodules
                        -classmethod from_dict(dct: dict) → Self[source]
                        +classmethod from_dict(dct: dict) → Self[source]

                        Reconstructs the ChemicalEnvironments object from a dict representation of the ChemicalEnvironments created using the as_dict method.

                        @@ -3931,7 +3931,7 @@

                        Submodules
                        -is_close_to(other, rtol=0.0, atol=1e-08) → bool[source]
                        +is_close_to(other, rtol=0.0, atol=1e-08) → bool[source]

                        Whether this ChemicalEnvironments object is close to another one.

                        Parameters:
                        @@ -3952,7 +3952,7 @@

                        Submodules
                        -minimum_geometries(n=None, symmetry_measure_type=None, max_csm=None)[source]
                        +minimum_geometries(n=None, symmetry_measure_type=None, max_csm=None)[source]

                        Get a list of geometries with increasing continuous symmetry measure in this ChemicalEnvironments object.

                        Parameters:
                        @@ -3969,7 +3969,7 @@

                        Submodules
                        -minimum_geometry(symmetry_measure_type=None, max_csm=None)[source]
                        +minimum_geometry(symmetry_measure_type=None, max_csm=None)[source]

                        Get the geometry with the minimum continuous symmetry measure of this ChemicalEnvironments.

                        Returns:
                        @@ -3986,7 +3986,7 @@

                        Submodules
                        -class LightStructureEnvironments(strategy, coordination_environments=None, all_nbs_sites=None, neighbors_sets=None, structure=None, valences=None, valences_origin=None)[source]
                        +class LightStructureEnvironments(strategy, coordination_environments=None, all_nbs_sites=None, neighbors_sets=None, structure=None, valences=None, valences_origin=None)[source]

                        Bases: MSONable

                        Store the chemical environments of a given structure obtained from a given ChemenvStrategy. Currently, only strategies leading to the determination of a unique environment for each site is allowed @@ -4009,17 +4009,17 @@

                        Submodules
                        -DEFAULT_STATISTICS_FIELDS = ('anion_list', 'anion_atom_list', 'cation_list', 'cation_atom_list', 'neutral_list', 'neutral_atom_list', 'atom_coordination_environments_present', 'ion_coordination_environments_present', 'fraction_atom_coordination_environments_present', 'fraction_ion_coordination_environments_present', 'coordination_environments_atom_present', 'coordination_environments_ion_present')[source]
                        +DEFAULT_STATISTICS_FIELDS = ('anion_list', 'anion_atom_list', 'cation_list', 'cation_atom_list', 'neutral_list', 'neutral_atom_list', 'atom_coordination_environments_present', 'ion_coordination_environments_present', 'fraction_atom_coordination_environments_present', 'fraction_ion_coordination_environments_present', 'coordination_environments_atom_present', 'coordination_environments_ion_present')[source]

                        -DELTA_MAX_OXIDATION_STATE = 0.1[source]
                        +DELTA_MAX_OXIDATION_STATE = 0.1[source]
                        -class NeighborsSet(structure: Structure, isite, all_nbs_sites, all_nbs_sites_indices)[source]
                        +class NeighborsSet(structure: Structure, isite, all_nbs_sites, all_nbs_sites_indices)[source]

                        Bases: object

                        Class used to store a given set of neighbors of a given site (based on a list of sites, the voronoi container is not part of the LightStructureEnvironments object).

                        @@ -4036,13 +4036,13 @@

                        Submodules
                        -as_dict()[source]
                        +as_dict()[source]

                        A JSON-serializable dict representation of the NeighborsSet.

                        -classmethod from_dict(dct, structure: Structure, all_nbs_sites) → Self[source]
                        +classmethod from_dict(dct, structure: Structure, all_nbs_sites) → Self[source]

                        Reconstructs the NeighborsSet algorithm from its JSON-serializable dict representation, together with the structure and all the possible neighbors sites.

                        As an inner (nested) class, the NeighborsSet is not supposed to be used anywhere else that inside the @@ -4064,25 +4064,25 @@

                        Submodules
                        -property neighb_coords[source]
                        +property neighb_coords[source]

                        Coordinates of neighbors for this NeighborsSet.

                        -property neighb_indices_and_images: list[dict[str, int]][source]
                        +property neighb_indices_and_images: list[dict[str, int]][source]

                        List of indices and images with respect to the original unit cell sites for this NeighborsSet.

                        -property neighb_sites[source]
                        +property neighb_sites[source]

                        Neighbors for this NeighborsSet as pymatgen Sites.

                        -property neighb_sites_and_indices[source]
                        +property neighb_sites_and_indices[source]

                        List of neighbors for this NeighborsSet as pymatgen Sites and their index in the original structure.

                        @@ -4090,7 +4090,7 @@

                        Submodules
                        -as_dict()[source]
                        +as_dict()[source]
                        Returns:

                        Bson-serializable representation of the LightStructureEnvironments object.

                        @@ -4103,7 +4103,7 @@

                        Submodules
                        -clear_environments(conditions=None)[source]
                        +clear_environments(conditions=None)[source]

                        Get the clear environments in the structure.

                        Parameters:
                        @@ -4120,7 +4120,7 @@

                        Submodules
                        -contains_only_one_anion(anion)[source]
                        +contains_only_one_anion(anion)[source]

                        Whether this LightStructureEnvironments concerns a structure with only one given anion type.

                        Parameters:
                        @@ -4137,7 +4137,7 @@

                        Submodules
                        -contains_only_one_anion_atom(anion_atom)[source]
                        +contains_only_one_anion_atom(anion_atom)[source]

                        Whether this LightStructureEnvironments concerns a structure with only one given anion atom type.

                        Parameters:
                        @@ -4154,7 +4154,7 @@

                        Submodules
                        -environments_identified()[source]
                        +environments_identified()[source]

                        Get the set of environments identified in this structure.

                        Returns:
                        @@ -4168,7 +4168,7 @@

                        Submodules
                        -classmethod from_dict(dct: dict) → Self[source]
                        +classmethod from_dict(dct: dict) → Self[source]

                        Reconstructs the LightStructureEnvironments object from a dict representation of the LightStructureEnvironments created using the as_dict method.

                        @@ -4183,7 +4183,7 @@

                        Submodules
                        -classmethod from_structure_environments(strategy, structure_environments, valences=None, valences_origin=None) → Self[source]
                        +classmethod from_structure_environments(strategy, structure_environments, valences=None, valences_origin=None) → Self[source]

                        Construct a LightStructureEnvironments object from a strategy and a StructureEnvironments object.

                        Parameters:
                        @@ -4203,7 +4203,7 @@

                        Submodules
                        -get_site_info_for_specie_allces(specie, min_fraction=0)[source]
                        +get_site_info_for_specie_allces(specie, min_fraction=0)[source]

                        Get list of indices that have the given specie.

                        Parameters:
                        @@ -4227,7 +4227,7 @@

                        Submodules
                        -get_site_info_for_specie_ce(specie, ce_symbol)[source]
                        +get_site_info_for_specie_ce(specie, ce_symbol)[source]

                        Get list of indices that have the given specie with a given Coordination environment.

                        Parameters:
                        @@ -4252,7 +4252,7 @@

                        Submodules
                        -get_statistics(statistics_fields=('anion_list', 'anion_atom_list', 'cation_list', 'cation_atom_list', 'neutral_list', 'neutral_atom_list', 'atom_coordination_environments_present', 'ion_coordination_environments_present', 'fraction_atom_coordination_environments_present', 'fraction_ion_coordination_environments_present', 'coordination_environments_atom_present', 'coordination_environments_ion_present'), bson_compatible=False)[source]
                        +get_statistics(statistics_fields=('anion_list', 'anion_atom_list', 'cation_list', 'cation_atom_list', 'neutral_list', 'neutral_atom_list', 'atom_coordination_environments_present', 'ion_coordination_environments_present', 'fraction_atom_coordination_environments_present', 'fraction_ion_coordination_environments_present', 'coordination_environments_atom_present', 'coordination_environments_ion_present'), bson_compatible=False)[source]

                        Get the statistics of environments for this structure.

                        Parameters:
                        @@ -4272,13 +4272,13 @@

                        Submodules
                        -setup_statistic_lists()[source]
                        +setup_statistic_lists()[source]

                        Set up the statistics of environments for this LightStructureEnvironments.

                        -site_contains_environment(isite, ce_symbol)[source]
                        +site_contains_environment(isite, ce_symbol)[source]

                        Whether a given site contains a given coordination environment.

                        Parameters:
                        @@ -4298,7 +4298,7 @@

                        Submodules
                        -site_has_clear_environment(isite, conditions=None)[source]
                        +site_has_clear_environment(isite, conditions=None)[source]

                        Whether a given site has a “clear” environments.

                        A “clear” environment is somewhat arbitrary. You can pass (multiple) conditions, e.g. the environment should have a continuous symmetry measure lower than this, a fraction higher than that, …

                        @@ -4320,7 +4320,7 @@

                        Submodules
                        -structure_contains_atom_environment(atom_symbol, ce_symbol)[source]
                        +structure_contains_atom_environment(atom_symbol, ce_symbol)[source]

                        Checks whether the structure contains a given atom in a given environment.

                        Parameters:
                        @@ -4340,7 +4340,7 @@

                        Submodules
                        -structure_has_clear_environments(conditions=None, skip_none=True, skip_empty=False)[source]
                        +structure_has_clear_environments(conditions=None, skip_none=True, skip_empty=False)[source]

                        Whether all sites in a structure have “clear” environments.

                        Parameters:
                        @@ -4361,7 +4361,7 @@

                        Submodules
                        -property uniquely_determines_coordination_environments[source]
                        +property uniquely_determines_coordination_environments[source]

                        True if the coordination environments are uniquely determined.

                        @@ -4369,7 +4369,7 @@

                        Submodules
                        -class StructureEnvironments(voronoi, valences, sites_map, equivalent_sites, ce_list, structure, neighbors_sets=None, info=None)[source]
                        +class StructureEnvironments(voronoi, valences, sites_map, equivalent_sites, ce_list, structure, neighbors_sets=None, info=None)[source]

                        Bases: MSONable

                        Store the chemical environments of a given structure.

                        Constructor for the StructureEnvironments object.

                        @@ -4389,12 +4389,12 @@

                        Submodules
                        -AC = <pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions object>[source]
                        +AC = <pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions object>[source]

                        -class NeighborsSet(structure: Structure, isite, detailed_voronoi, site_voronoi_indices, sources=None)[source]
                        +class NeighborsSet(structure: Structure, isite, detailed_voronoi, site_voronoi_indices, sources=None)[source]

                        Bases: object

                        Store a given set of neighbors of a given site (based on the detailed_voronoi).

                        Constructor for NeighborsSet.

                        @@ -4413,7 +4413,7 @@

                        Submodules
                        -add_source(source)[source]
                        +add_source(source)[source]

                        Add a source to this NeighborsSet.

                        Parameters:
                        @@ -4424,43 +4424,43 @@

                        Submodules
                        -angle_plateau()[source]
                        +angle_plateau()[source]

                        Get the angles plateau’s for this NeighborsSet.

                        -property angles[source]
                        +property angles[source]

                        Angles for each neighbor in this NeighborsSet.

                        -as_dict()[source]
                        +as_dict()[source]

                        A JSON-serializable dict representation of the NeighborsSet.

                        -property coords[source]
                        +property coords[source]

                        Coordinates of the current central atom and its neighbors for this NeighborsSet.

                        -distance_plateau()[source]
                        +distance_plateau()[source]

                        Get the distances plateau’s for this NeighborsSet.

                        -property distances[source]
                        +property distances[source]

                        Distances to each neighbor in this NeighborsSet.

                        -classmethod from_dict(dct, structure: Structure, detailed_voronoi) → Self[source]
                        +classmethod from_dict(dct, structure: Structure, detailed_voronoi) → Self[source]

                        Reconstructs the NeighborsSet algorithm from its JSON-serializable dict representation, together with the structure and the DetailedVoronoiContainer.

                        As an inner (nested) class, the NeighborsSet is not supposed to be used anywhere else that inside the @@ -4483,7 +4483,7 @@

                        Submodules
                        -get_neighb_voronoi_indices(permutation)[source]
                        +get_neighb_voronoi_indices(permutation)[source]

                        Get indices in the detailed_voronoi corresponding to the current permutation.

                        Parameters:
                        @@ -4500,56 +4500,56 @@

                        Submodules
                        -property info[source]
                        +property info[source]

                        Summarized information about this NeighborsSet.

                        -property neighb_coords[source]
                        +property neighb_coords[source]

                        Coordinates of neighbors for this NeighborsSet.

                        -property neighb_coordsOpt[source]
                        +property neighb_coordsOpt[source]

                        Optimized access to the coordinates of neighbors for this NeighborsSet.

                        -property neighb_sites[source]
                        +property neighb_sites[source]

                        Neighbors for this NeighborsSet as pymatgen Sites.

                        -property neighb_sites_and_indices[source]
                        +property neighb_sites_and_indices[source]

                        List of neighbors for this NeighborsSet as pymatgen Sites and their index in the original structure.

                        -property normalized_angles[source]
                        +property normalized_angles[source]

                        Normalized angles for each neighbor in this NeighborsSet.

                        -property normalized_distances[source]
                        +property normalized_distances[source]

                        Normalized distances to each neighbor in this NeighborsSet.

                        -property source[source]
                        +property source[source]

                        Returns the source of this NeighborsSet (how it was generated, e.g. from which Voronoi cutoffs, or from hints).

                        -voronoi_grid_surface_points(additional_condition=1, other_origins='DO_NOTHING')[source]
                        +voronoi_grid_surface_points(additional_condition=1, other_origins='DO_NOTHING')[source]

                        Get the surface points in the Voronoi grid for this neighbor from the sources. The general shape of the points should look like a staircase such as in the following figure :

                        @@ -4598,7 +4598,7 @@

                        Submodules
                        -add_neighbors_set(isite, nb_set)[source]
                        +add_neighbors_set(isite, nb_set)[source]

                        Adds a neighbor set to the list of neighbors sets for this site.

                        Parameters:
                        @@ -4612,7 +4612,7 @@

                        Submodules
                        -as_dict()[source]
                        +as_dict()[source]

                        Bson-serializable dict representation of the StructureEnvironments object.

                        Returns:
                        @@ -4623,7 +4623,7 @@

                        Submodules
                        -differences_wrt(other)[source]
                        +differences_wrt(other)[source]

                        Get differences found in the current StructureEnvironments with respect to another StructureEnvironments.

                        Parameters:
                        @@ -4637,7 +4637,7 @@

                        Submodules
                        -classmethod from_dict(dct: dict) → Self[source]
                        +classmethod from_dict(dct: dict) → Self[source]

                        Reconstructs the StructureEnvironments object from a dict representation of the StructureEnvironments created using the as_dict method.

                        @@ -4652,7 +4652,7 @@

                        Submodules
                        -get_coordination_environments(isite, cn, nb_set)[source]
                        +get_coordination_environments(isite, cn, nb_set)[source]

                        Get the ChemicalEnvironments for a given site, coordination and neighbors set.

                        Parameters:
                        @@ -4670,7 +4670,7 @@

                        Submodules
                        -get_csm(isite, mp_symbol)[source]
                        +get_csm(isite, mp_symbol)[source]

                        Get the continuous symmetry measure for a given site in the given coordination environment.

                        Parameters:
                        @@ -4687,7 +4687,7 @@

                        Submodules
                        -get_csm_and_maps(isite, max_csm=8.0, figsize=None, symmetry_measure_type=None) → tuple[Figure, Axes] | None[source]
                        +get_csm_and_maps(isite, max_csm=8.0, figsize=None, symmetry_measure_type=None) → tuple[Figure, Axes] | None[source]

                        Plotting of the coordination numbers of a given site for all the distfactor/angfactor parameters. If the chemical environments are given, a color map is added to the plot, with the lowest continuous symmetry measure as the value for the color of that distfactor/angfactor set.

                        @@ -4708,7 +4708,7 @@

                        Submodules
                        -get_csms(isite, mp_symbol) → list[source]
                        +get_csms(isite, mp_symbol) → list[source]

                        Get the continuous symmetry measure(s) of site with index isite with respect to the perfect coordination environment with mp_symbol. For some environments, a given mp_symbol might not be available (if there is no voronoi parameters leading to a number of neighbors corresponding to @@ -4733,7 +4733,7 @@

                        Submodules
                        -get_environments_figure(isite, plot_type=None, title='Coordination numbers', max_dist=2.0, colormap=None, figsize=None, strategy=None)[source]
                        +get_environments_figure(isite, plot_type=None, title='Coordination numbers', max_dist=2.0, colormap=None, figsize=None, strategy=None)[source]

                        Plotting of the coordination environments of a given site for all the distfactor/angfactor regions. The chemical environments with the lowest continuous symmetry measure is shown for each distfactor/angfactor region as the value for the color of that distfactor/angfactor region (using a colormap).

                        @@ -4763,7 +4763,7 @@

                        Submodules
                        -init_neighbors_sets(isite, additional_conditions=None, valences=None)[source]
                        +init_neighbors_sets(isite, additional_conditions=None, valences=None)[source]

                        Initialize the list of neighbors sets for the current site.

                        Parameters:
                        @@ -4780,7 +4780,7 @@

                        Submodules
                        -plot_csm_and_maps(isite, max_csm=8.0)[source]
                        +plot_csm_and_maps(isite, max_csm=8.0)[source]

                        Plotting of the coordination numbers of a given site for all the distfactor/angfactor parameters. If the chemical environments are given, a color map is added to the plot, with the lowest continuous symmetry measure as the value for the color of that distfactor/angfactor set.

                        @@ -4796,7 +4796,7 @@

                        Submodules
                        -plot_environments(isite, plot_type=None, title='Coordination numbers', max_dist=2.0, figsize=None, strategy=None)[source]
                        +plot_environments(isite, plot_type=None, title='Coordination numbers', max_dist=2.0, figsize=None, strategy=None)[source]

                        Plotting of the coordination numbers of a given site for all the distfactor/angfactor parameters. If the chemical environments are given, a color map is added to the plot, with the lowest continuous symmetry measure as the value for the color of that distfactor/angfactor set.

                        @@ -4819,7 +4819,7 @@

                        Submodules
                        -save_environments_figure(isite, imagename='image.png', plot_type=None, title='Coordination numbers', max_dist=2.0, figsize=None)[source]
                        +save_environments_figure(isite, imagename='image.png', plot_type=None, title='Coordination numbers', max_dist=2.0, figsize=None)[source]

                        Save the environments figure to a given file.

                        Parameters:
                        @@ -4840,7 +4840,7 @@

                        Submodules
                        -update_coordination_environments(isite, cn, nb_set, ce)[source]
                        +update_coordination_environments(isite, cn, nb_set, ce)[source]

                        Updates the coordination environment for this site, coordination and neighbor set.

                        Parameters:
                        @@ -4856,7 +4856,7 @@

                        Submodules
                        -update_site_info(isite, info_dict)[source]
                        +update_site_info(isite, info_dict)[source]

                        Update information about this site.

                        Parameters:
                        @@ -4876,7 +4876,7 @@

                        Submodules
                        -class DetailedVoronoiContainer(structure=None, voronoi_list2=None, voronoi_cutoff=10.0, isites=None, normalized_distance_tolerance=1e-05, normalized_angle_tolerance=0.001, additional_conditions=None, valences=None, maximum_distance_factor=None, minimum_angle_factor=None)[source]
                        +class DetailedVoronoiContainer(structure=None, voronoi_list2=None, voronoi_cutoff=10.0, isites=None, normalized_distance_tolerance=1e-05, normalized_angle_tolerance=0.001, additional_conditions=None, valences=None, maximum_distance_factor=None, minimum_angle_factor=None)[source]

                        Bases: MSONable

                        Store the full Voronoi of a given structure.

                        Constructor for the VoronoiContainer object. Either a structure is given, in which case the Voronoi is @@ -4902,12 +4902,12 @@

                        Submodules
                        -AC = <pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions object>[source]
                        +AC = <pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions object>[source]

                        -as_dict()[source]
                        +as_dict()[source]

                        Bson-serializable dict representation of the VoronoiContainer.

                        Returns:
                        @@ -4918,22 +4918,22 @@

                        Submodules
                        -default_normalized_angle_tolerance = 0.001[source]
                        +default_normalized_angle_tolerance = 0.001[source]

                        -default_normalized_distance_tolerance = 1e-05[source]
                        +default_normalized_distance_tolerance = 1e-05[source]
                        -default_voronoi_cutoff = 10.0[source]
                        +default_voronoi_cutoff = 10.0[source]
                        -classmethod from_dict(dct: dict) → Self[source]
                        +classmethod from_dict(dct: dict) → Self[source]

                        Reconstructs the VoronoiContainer object from a dict representation of the VoronoiContainer created using the as_dict method.

                        @@ -4948,7 +4948,7 @@

                        Submodules
                        -get_rdf_figure(isite, normalized=True, figsize=None, step_function=None)[source]
                        +get_rdf_figure(isite, normalized=True, figsize=None, step_function=None)[source]

                        Get the Radial Distribution Figure for a given site.

                        Parameters:
                        @@ -4970,7 +4970,7 @@

                        Submodules
                        -get_sadf_figure(isite, normalized=True, figsize=None, step_function=None)[source]
                        +get_sadf_figure(isite, normalized=True, figsize=None, step_function=None)[source]

                        Get the Solid Angle Distribution Figure for a given site.

                        Parameters:
                        @@ -4992,7 +4992,7 @@

                        Submodules
                        -is_close_to(other, rtol=0.0, atol=1e-08) → bool[source]
                        +is_close_to(other, rtol=0.0, atol=1e-08) → bool[source]

                        Whether two DetailedVoronoiContainer objects are close to each other.

                        Parameters:
                        @@ -5013,7 +5013,7 @@

                        Submodules
                        -maps_and_surfaces(isite, surface_calculation_type=None, max_dist=2.0, additional_conditions=None)[source]
                        +maps_and_surfaces(isite, surface_calculation_type=None, max_dist=2.0, additional_conditions=None)[source]

                        Get the different surfaces and their cn_map corresponding to the different distance-angle cutoffs for a given site.

                        @@ -5033,7 +5033,7 @@

                        Submodules
                        -maps_and_surfaces_bounded(isite, surface_calculation_options=None, additional_conditions=None)[source]
                        +maps_and_surfaces_bounded(isite, surface_calculation_options=None, additional_conditions=None)[source]

                        Get the different surfaces (using boundaries) and their cn_map corresponding to the different distance-angle cutoffs for a given site.

                        @@ -5052,7 +5052,7 @@

                        Submodules
                        -neighbors(isite, distfactor, angfactor, additional_condition=None)[source]
                        +neighbors(isite, distfactor, angfactor, additional_condition=None)[source]

                        Get the neighbors of a given site corresponding to a given distance and angle factor.

                        Parameters:
                        @@ -5071,7 +5071,7 @@

                        Submodules
                        -neighbors_surfaces(isite, surface_calculation_type=None, max_dist=2.0)[source]
                        +neighbors_surfaces(isite, surface_calculation_type=None, max_dist=2.0)[source]

                        Get the different surfaces corresponding to the different distance-angle cutoffs for a given site.

                        Parameters:
                        @@ -5089,7 +5089,7 @@

                        Submodules
                        -neighbors_surfaces_bounded(isite, surface_calculation_options=None)[source]
                        +neighbors_surfaces_bounded(isite, surface_calculation_options=None)[source]

                        Get the different surfaces (using boundaries) corresponding to the different distance-angle cutoffs for a given site.

                        @@ -5107,7 +5107,7 @@

                        Submodules
                        -setup_neighbors_distances_and_angles(indices)[source]
                        +setup_neighbors_distances_and_angles(indices)[source]

                        Initialize the angle and distance separations.

                        Parameters:
                        @@ -5118,7 +5118,7 @@

                        Submodules
                        -setup_voronoi_list(indices, voronoi_cutoff)[source]
                        +setup_voronoi_list(indices, voronoi_cutoff)[source]

                        Set up of the voronoi list of neighbors by calling qhull.

                        Parameters:
                        @@ -5135,7 +5135,7 @@

                        Submodules
                        -to_bson_voronoi_list2()[source]
                        +to_bson_voronoi_list2()[source]

                        Transforms the voronoi_list into a vlist + bson_nb_voro_list, that are BSON-encodable.

                        Returns:
                        @@ -5146,7 +5146,7 @@

                        Submodules
                        -voronoi_parameters_bounds_and_limits(isite, plot_type, max_dist)[source]
                        +voronoi_parameters_bounds_and_limits(isite, plot_type, max_dist)[source]

                        Get the different boundaries and limits of the distance and angle factors for the given site.

                        Parameters:
                        @@ -5166,7 +5166,7 @@

                        Submodules
                        -from_bson_voronoi_list2(bson_nb_voro_list2: list[PeriodicSite], structure: Structure)[source]
                        +from_bson_voronoi_list2(bson_nb_voro_list2: list[PeriodicSite], structure: Structure)[source]

                        Get the voronoi_list needed for the VoronoiContainer object from a BSON-encoded voronoi_list.

                        Parameters:
                        diff --git a/docs/pymatgen.analysis.chemenv.html b/docs/pymatgen.analysis.chemenv.html index 25cac3ec335..a6d503e0170 100644 --- a/docs/pymatgen.analysis.chemenv.html +++ b/docs/pymatgen.analysis.chemenv.html @@ -4,7 +4,7 @@ - pymatgen.analysis.chemenv package — pymatgen 2024.8.9 documentation + pymatgen.analysis.chemenv package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                        - 2024.8.9 + 2024.7.18
                        diff --git a/docs/pymatgen.analysis.chemenv.utils.html b/docs/pymatgen.analysis.chemenv.utils.html index 5e4810f3fe3..d7b0f33c098 100644 --- a/docs/pymatgen.analysis.chemenv.utils.html +++ b/docs/pymatgen.analysis.chemenv.utils.html @@ -4,7 +4,7 @@ - pymatgen.analysis.chemenv.utils package — pymatgen 2024.8.9 documentation + pymatgen.analysis.chemenv.utils package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                        - 2024.8.9 + 2024.7.18
                        @@ -278,7 +278,7 @@

                        Submodules
                        -class ChemEnvConfig(package_options=None)[source]
                        +class ChemEnvConfig(package_options=None)[source]

                        Bases: object

                        Store the configuration of the chemenv package: - Materials project access @@ -291,12 +291,12 @@

                        Submodules
                        -DEFAULT_PACKAGE_OPTIONS: ClassVar = {'default_max_distance_factor': 1.5, 'default_strategy': {'strategy': 'SimplestChemenvStrategy', 'strategy_options': {'additional_condition': 1, 'angle_cutoff': 0.3, 'continuous_symmetry_measure_cutoff': 10, 'distance_cutoff': 1.4}}}[source]
                        +DEFAULT_PACKAGE_OPTIONS: ClassVar = {'default_max_distance_factor': 1.5, 'default_strategy': {'strategy': 'SimplestChemenvStrategy', 'strategy_options': {'additional_condition': 1, 'angle_cutoff': 0.3, 'continuous_symmetry_measure_cutoff': 10, 'distance_cutoff': 1.4}}}[source]

                        -classmethod auto_load(root_dir=None)[source]
                        +classmethod auto_load(root_dir=None)[source]

                        Autoload options.

                        Parameters:
                        @@ -307,19 +307,19 @@

                        Submodules
                        -property has_materials_project_access[source]
                        +property has_materials_project_access[source]

                        Whether MP access is enabled.

                        -package_options_description()[source]
                        +package_options_description()[source]

                        Describe package options.

                        -save(root_dir=None)[source]
                        +save(root_dir=None)[source]

                        Save the options.

                        Parameters:
                        @@ -330,13 +330,13 @@

                        Submodules
                        -setup()[source]
                        +setup()[source]

                        Setup the class.

                        -setup_package_options()[source]
                        +setup_package_options()[source]

                        Setup the package options.

                        @@ -348,7 +348,7 @@

                        Submodules
                        -exception AbstractChemenvError(cls, method, msg)[source]
                        +exception AbstractChemenvError(cls, method, msg)[source]

                        Bases: Exception

                        Abstract class for Chemenv errors.

                        @@ -364,7 +364,7 @@

                        Submodules
                        -exception ChemenvError(cls: str, method: str, msg: str)[source]
                        +exception ChemenvError(cls: str, method: str, msg: str)[source]

                        Bases: Exception

                        Chemenv error.

                        @@ -380,7 +380,7 @@

                        Submodules
                        -exception EquivalentSiteSearchError(site)[source]
                        +exception EquivalentSiteSearchError(site)[source]

                        Bases: AbstractChemenvError

                        Equivalent site search error.

                        @@ -392,7 +392,7 @@

                        Submodules
                        -exception NeighborsNotComputedChemenvError(site)[source]
                        +exception NeighborsNotComputedChemenvError(site)[source]

                        Bases: AbstractChemenvError

                        Neighbors not computed error.

                        @@ -404,7 +404,7 @@

                        Submodules
                        -exception SolidAngleError(cosinus)[source]
                        +exception SolidAngleError(cosinus)[source]

                        Bases: AbstractChemenvError

                        Solid angle error.

                        @@ -420,7 +420,7 @@

                        Submodules
                        -class Plane(coefficients, p1=None, p2=None, p3=None)[source]
                        +class Plane(coefficients, p1=None, p2=None, p3=None)[source]

                        Bases: object

                        Describe a plane.

                        Initialize a plane from the 4 coefficients a, b, c and d of ax + by + cz + d = 0.

                        @@ -431,60 +431,60 @@

                        Submodules
                        -TEST_2D_POINTS = (array([0., 0.]), array([1., 0.]), array([0., 1.]), array([-1.,  0.]), array([ 0., -1.]), array([0., 2.]), array([2., 0.]), array([ 0., -2.]), array([-2.,  0.]), array([1., 1.]), array([2., 2.]), array([-1., -1.]), array([-2., -2.]), array([1., 2.]), array([ 1., -2.]), array([-1.,  2.]), array([-1., -2.]), array([2., 1.]), array([ 2., -1.]), array([-2.,  1.]), array([-2., -1.]))[source]
                        +TEST_2D_POINTS = (array([0., 0.]), array([1., 0.]), array([0., 1.]), array([-1.,  0.]), array([ 0., -1.]), array([0., 2.]), array([2., 0.]), array([ 0., -2.]), array([-2.,  0.]), array([1., 1.]), array([2., 2.]), array([-1., -1.]), array([-2., -2.]), array([1., 2.]), array([ 1., -2.]), array([-1.,  2.]), array([-1., -2.]), array([2., 1.]), array([ 2., -1.]), array([-2.,  1.]), array([-2., -1.]))[source]

                        -property a[source]
                        +property a[source]

                        Coefficient a of the plane.

                        -property abcd[source]
                        +property abcd[source]

                        A tuple with the plane coefficients.

                        -property b[source]
                        +property b[source]

                        Coefficient b of the plane.

                        -property c[source]
                        +property c[source]

                        Coefficient c of the plane.

                        -property coefficients[source]
                        +property coefficients[source]

                        A copy of the plane coefficients as a numpy array.

                        -property crosses_origin[source]
                        +property crosses_origin[source]

                        Whether this plane crosses the origin (i.e. coefficient d is 0.0).

                        -property d[source]
                        +property d[source]

                        Coefficient d of the plane.

                        -property distance_to_origin[source]
                        +property distance_to_origin[source]

                        Distance of the plane to the origin.

                        -distance_to_point(point)[source]
                        +distance_to_point(point)[source]

                        Compute the absolute distance from the plane to the point.

                        Parameters:
                        @@ -498,7 +498,7 @@

                        Submodules
                        -distances(points)[source]
                        +distances(points)[source]

                        Compute the distances from the plane to each of the points. Positive distances are on the side of the normal of the plane while negative distances are on the other side.

                        @@ -514,7 +514,7 @@

                        Submodules
                        -distances_indices_groups(points, delta=None, delta_factor=0.05, sign=False)[source]
                        +distances_indices_groups(points, delta=None, delta_factor=0.05, sign=False)[source]

                        Compute the distances from the plane to each of the points. Positive distances are on the side of the normal of the plane while negative distances are on the other side. Indices sorting the points from closest to furthest is also computed. Grouped indices are also given, for which indices of the distances that are @@ -541,7 +541,7 @@

                        Submodules
                        -distances_indices_sorted(points, sign=False)[source]
                        +distances_indices_sorted(points, sign=False)[source]

                        Compute the distances from the plane to each of the points. Positive distances are on the side of the normal of the plane while negative distances are on the other side. Indices sorting the points from closest to furthest is also computed.

                        @@ -562,7 +562,7 @@

                        Submodules
                        -fit_error(points, fit='least_square_distance')[source]
                        +fit_error(points, fit='least_square_distance')[source]

                        Evaluate the error for a list of points with respect to this plane.

                        Parameters:
                        @@ -579,7 +579,7 @@

                        Submodules
                        -fit_least_square_distance_error(points)[source]
                        +fit_least_square_distance_error(points)[source]

                        Evaluate the sum of squared distances error for a list of points with respect to this plane.

                        Parameters:
                        @@ -593,7 +593,7 @@

                        Submodules
                        -fit_maximum_distance_error(points)[source]
                        +fit_maximum_distance_error(points)[source]

                        Evaluate the max distance error for a list of points with respect to this plane.

                        Parameters:
                        @@ -607,7 +607,7 @@

                        Submodules
                        -classmethod from_2points_and_origin(p1, p2) → Self[source]
                        +classmethod from_2points_and_origin(p1, p2) → Self[source]

                        Initialize plane from two points and the origin.

                        Parameters:
                        @@ -624,7 +624,7 @@

                        Submodules
                        -classmethod from_3points(p1, p2, p3) → Self[source]
                        +classmethod from_3points(p1, p2, p3) → Self[source]

                        Initialize plane from three points.

                        Parameters:
                        @@ -642,7 +642,7 @@

                        Submodules
                        -classmethod from_coefficients(a, b, c, d) → Self[source]
                        +classmethod from_coefficients(a, b, c, d) → Self[source]

                        Initialize plane from its coefficients.

                        Parameters:
                        @@ -661,7 +661,7 @@

                        Submodules
                        -classmethod from_npoints(points, best_fit='least_square_distance') → Self[source]
                        +classmethod from_npoints(points, best_fit='least_square_distance') → Self[source]

                        Initialize plane from a list of points.

                        If the number of points is larger than 3, will use a least square fitting or max distance fitting.

                        @@ -679,7 +679,7 @@

                        Submodules
                        -classmethod from_npoints_least_square_distance(points) → Self[source]
                        +classmethod from_npoints_least_square_distance(points) → Self[source]

                        Initialize plane from a list of points using a least square fitting procedure.

                        Parameters:
                        @@ -693,7 +693,7 @@

                        Submodules
                        -classmethod from_npoints_maximum_distance(points) → Self[source]
                        +classmethod from_npoints_maximum_distance(points) → Self[source]

                        Initialize plane from a list of points using a max distance fitting procedure.

                        Parameters:
                        @@ -707,7 +707,7 @@

                        Submodules
                        -indices_separate(points, dist_tolerance)[source]
                        +indices_separate(points, dist_tolerance)[source]

                        Get three lists containing the indices of the points lying on one side of the plane, on the plane and on the other side of the plane. The dist_tolerance parameter controls the tolerance to which a point is considered to lie on the plane or not (distance to the plane).

                        @@ -728,7 +728,7 @@

                        Submodules
                        -init_3points(non_zeros, zeros)[source]
                        +init_3points(non_zeros, zeros)[source]

                        Initialize three random points on this plane.

                        Parameters:
                        @@ -742,7 +742,7 @@

                        Submodules
                        -is_in_list(plane_list) → bool[source]
                        +is_in_list(plane_list) → bool[source]

                        Checks whether the plane is identical to one of the Planes in the plane_list list of Planes.

                        Parameters:
                        @@ -759,7 +759,7 @@

                        Submodules
                        -is_in_plane(pp, dist_tolerance) → bool[source]
                        +is_in_plane(pp, dist_tolerance) → bool[source]

                        Determines if point pp is in the plane within the tolerance dist_tolerance.

                        Parameters:
                        @@ -779,7 +779,7 @@

                        Submodules
                        -is_same_plane_as(plane) → bool[source]
                        +is_same_plane_as(plane) → bool[source]

                        Checks whether the plane is identical to another Plane “plane”.

                        Parameters:
                        @@ -796,7 +796,7 @@

                        Submodules
                        -orthonormal_vectors()[source]
                        +orthonormal_vectors()[source]

                        Get a list of three orthogonal vectors, the two first being parallel to the plane and the third one is the normal vector of the plane.

                        @@ -811,7 +811,7 @@

                        Submodules
                        -classmethod perpendicular_bisector(p1, p2) → Self[source]
                        +classmethod perpendicular_bisector(p1, p2) → Self[source]

                        Initialize a plane from the perpendicular bisector of two points.

                        The perpendicular bisector of two points is the plane perpendicular to the vector joining these two points and passing through the middle of the segment joining the two points.

                        @@ -830,7 +830,7 @@

                        Submodules
                        -project_and_to2dim(pps, plane_center)[source]
                        +project_and_to2dim(pps, plane_center)[source]

                        Projects the list of points pps to the plane and changes the basis from 3D to the 2D basis of the plane.

                        Parameters:
                        @@ -844,7 +844,7 @@

                        Submodules
                        -project_and_to2dim_ordered_indices(pps, plane_center='mean')[source]
                        +project_and_to2dim_ordered_indices(pps, plane_center='mean')[source]

                        Projects each points in the point list pps on plane and returns the indices that would sort the list of projected points in anticlockwise order.

                        @@ -859,7 +859,7 @@

                        Submodules
                        -projectionpoints(pps)[source]
                        +projectionpoints(pps)[source]

                        Projects each points in the point list pps on plane and returns the list of projected points.

                        Parameters:
                        @@ -875,7 +875,7 @@

                        Submodules
                        -anticlockwise_sort(pps)[source]
                        +anticlockwise_sort(pps)[source]

                        Sort a list of 2D points in anticlockwise order.

                        Parameters:
                        @@ -889,7 +889,7 @@

                        Submodules
                        -anticlockwise_sort_indices(pps)[source]
                        +anticlockwise_sort_indices(pps)[source]

                        Get the indices that would sort a list of 2D points in anticlockwise order.

                        Parameters:
                        @@ -903,7 +903,7 @@

                        Submodules
                        -changebasis(uu, vv, nn, pps)[source]
                        +changebasis(uu, vv, nn, pps)[source]

                        For a list of points given in standard coordinates (in terms of e1, e2 and e3), returns the same list expressed in the basis (uu, vv, nn), which is supposed to be orthonormal.

                        @@ -923,7 +923,7 @@

                        Submodules
                        -collinear(p1, p2, p3=None, tolerance=0.25)[source]
                        +collinear(p1, p2, p3=None, tolerance=0.25)[source]

                        Checks if the three points p1, p2 and p3 are collinear or not within a given tolerance. The collinearity is checked by computing the area of the triangle defined by the three points p1, p2 and p3. If the area of this triangle is less than (tolerance x largest_triangle), then the three points are considered collinear. The @@ -951,7 +951,7 @@

                        Submodules
                        -diamond_functions(xx, yy, y_x0, x_y0)[source]
                        +diamond_functions(xx, yy, y_x0, x_y0)[source]

                        Method that creates two upper and lower functions based on points xx and yy as well as intercepts defined by y_x0 and x_y0. The resulting functions form kind of a distorted diamond-like structure aligned from @@ -1001,7 +1001,7 @@

                        Submodules
                        -function_comparison(f1, f2, x1, x2, numpoints_check=500)[source]
                        +function_comparison(f1, f2, x1, x2, numpoints_check=500)[source]

                        Method that compares two functions.

                        Parameters:
                        @@ -1030,7 +1030,7 @@

                        Submodules
                        -get_lower_and_upper_f(surface_calculation_options)[source]
                        +get_lower_and_upper_f(surface_calculation_options)[source]

                        Get the lower and upper functions defining a surface in the distance-angle space of neighbors.

                        Parameters:
                        @@ -1044,7 +1044,7 @@

                        Submodules
                        -is_anion_cation_bond(valences, ii, jj) → bool[source]
                        +is_anion_cation_bond(valences, ii, jj) → bool[source]

                        Checks if two given sites are an anion and a cation.

                        Parameters:
                        @@ -1065,7 +1065,7 @@

                        Submodules
                        -matrixTimesVector(MM, aa)[source]
                        +matrixTimesVector(MM, aa)[source]
                        Parameters:
                          @@ -1081,7 +1081,7 @@

                          Submodules
                          -quarter_ellipsis_functions(xx: ArrayLike, yy: ArrayLike) → dict[str, Callable][source]
                          +quarter_ellipsis_functions(xx: ArrayLike, yy: ArrayLike) → dict[str, Callable][source]

                          Method that creates two quarter-ellipse functions based on points xx and yy. The ellipsis is supposed to be aligned with the axes. The two ellipsis pass through the two points xx and yy.

                          @@ -1099,7 +1099,7 @@

                          Submodules
                          -rectangle_surface_intersection(rectangle, f_lower, f_upper, bounds_lower=None, bounds_upper=None, check=True, numpoints_check=500)[source]
                          +rectangle_surface_intersection(rectangle, f_lower, f_upper, bounds_lower=None, bounds_upper=None, check=True, numpoints_check=500)[source]

                          Method to calculate the surface of the intersection of a rectangle (aligned with axes) and another surface defined by two functions f_lower and f_upper.

                          @@ -1122,7 +1122,7 @@

                          Submodules
                          -rotateCoords(coords, R)[source]
                          +rotateCoords(coords, R)[source]

                          Rotate the list of points using rotation matrix R.

                          Parameters:
                          @@ -1139,7 +1139,7 @@

                          Submodules
                          -rotateCoordsOpt(coords, R)[source]
                          +rotateCoordsOpt(coords, R)[source]

                          Rotate the list of points using rotation matrix R.

                          Parameters:
                          @@ -1156,7 +1156,7 @@

                          Submodules
                          -separation_in_list(separation_indices, separation_indices_list)[source]
                          +separation_in_list(separation_indices, separation_indices_list)[source]

                          Checks if the separation indices of a plane are already in the list.

                          Parameters:
                          @@ -1176,7 +1176,7 @@

                          Submodules
                          -solid_angle(center, coords)[source]
                          +solid_angle(center, coords)[source]

                          Helper method to calculate the solid angle of a set of coords from the center.

                          Parameters:
                          @@ -1193,7 +1193,7 @@

                          Submodules
                          -sort_separation(separation)[source]
                          +sort_separation(separation)[source]

                          Sort a separation.

                          Parameters:
                          @@ -1207,7 +1207,7 @@

                          Submodules
                          -sort_separation_tuple(separation)[source]
                          +sort_separation_tuple(separation)[source]

                          Sort a separation.

                          Parameters:
                          @@ -1221,7 +1221,7 @@

                          Submodules
                          -spline_functions(lower_points, upper_points, degree=3)[source]
                          +spline_functions(lower_points, upper_points, degree=3)[source]

                          Method that creates two (upper and lower) spline functions based on points lower_points and upper_points.

                          Parameters:
                          @@ -1239,7 +1239,7 @@

                          Submodules
                          -vectorsToMatrix(aa, bb)[source]
                          +vectorsToMatrix(aa, bb)[source]

                          Performs the vector multiplication of the elements of two vectors, constructing the 3x3 matrix.

                          Parameters:
                          @@ -1263,77 +1263,77 @@

                          Submodules
                          -class AdditionalConditions[source]
                          +class AdditionalConditions[source]

                          Bases: object

                          Additional conditions that can be used to filter coordination environments.

                          -ALL = (0, 1, 2, 3, 4)[source]
                          +ALL = (0, 1, 2, 3, 4)[source]
                          -CONDITION_DESCRIPTION: ClassVar = {0: 'No additional condition', 1: 'Only anion-cation bonds', 2: 'No element-element bonds (same elements)', 3: 'Only anion-cation bonds and no element-element bonds (same elements)', 4: 'Only element-oxygen bonds'}[source]
                          +CONDITION_DESCRIPTION: ClassVar = {0: 'No additional condition', 1: 'Only anion-cation bonds', 2: 'No element-element bonds (same elements)', 3: 'Only anion-cation bonds and no element-element bonds (same elements)', 4: 'Only element-oxygen bonds'}[source]
                          -NONE = 0[source]
                          +NONE = 0[source]
                          -NO_AC = 0[source]
                          +NO_AC = 0[source]
                          -NO_ADDITIONAL_CONDITION = 0[source]
                          +NO_ADDITIONAL_CONDITION = 0[source]
                          -NO_E2SEB = 2[source]
                          +NO_E2SEB = 2[source]
                          -NO_ELEMENT_TO_SAME_ELEMENT_BONDS = 2[source]
                          +NO_ELEMENT_TO_SAME_ELEMENT_BONDS = 2[source]
                          -ONLY_ACB = 1[source]
                          +ONLY_ACB = 1[source]
                          -ONLY_ACB_AND_NO_E2SEB = 3[source]
                          +ONLY_ACB_AND_NO_E2SEB = 3[source]
                          -ONLY_ANION_CATION_BONDS = 1[source]
                          +ONLY_ANION_CATION_BONDS = 1[source]
                          -ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS = 3[source]
                          +ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS = 3[source]
                          -ONLY_E2OB = 4[source]
                          +ONLY_E2OB = 4[source]
                          -ONLY_ELEMENT_TO_OXYGEN_BONDS = 4[source]
                          +ONLY_ELEMENT_TO_OXYGEN_BONDS = 4[source]
                          -check_condition(condition, structure: Structure, parameters)[source]
                          +check_condition(condition, structure: Structure, parameters)[source]
                          Parameters:
                          -evaluate(value)[source]
                          +evaluate(value)[source]

                          Evaluate the ratio function for the given value.

                          Parameters:
                          @@ -1386,7 +1386,7 @@

                          Submodules
                          -classmethod from_dict(dct: dict) → Self[source]
                          +classmethod from_dict(dct: dict) → Self[source]

                          Construct ratio function from dict.

                          Parameters:
                          @@ -1397,7 +1397,7 @@

                          Submodules
                          -setup_parameters(options_dict)[source]
                          +setup_parameters(options_dict)[source]

                          Set up the parameters for this ratio function.

                          Parameters:
                          @@ -1410,7 +1410,7 @@

                          Submodules
                          -class CSMFiniteRatioFunction(function, options_dict=None)[source]
                          +class CSMFiniteRatioFunction(function, options_dict=None)[source]

                          Bases: AbstractRatioFunction

                          Concrete implementation of a series of ratio functions applied to the continuous symmetry measure (CSM).

                          Uses “finite” ratio functions.

                          @@ -1428,12 +1428,12 @@

                          Submodules
                          -ALLOWED_FUNCTIONS: ClassVar = {'power2_decreasing_exp': ['max_csm', 'alpha'], 'smootherstep': ['lower_csm', 'upper_csm'], 'smoothstep': ['lower_csm', 'upper_csm']}[source]
                          +ALLOWED_FUNCTIONS: ClassVar = {'power2_decreasing_exp': ['max_csm', 'alpha'], 'smootherstep': ['lower_csm', 'upper_csm'], 'smoothstep': ['lower_csm', 'upper_csm']}[source]

                          -fractions(data)[source]
                          +fractions(data)[source]

                          Get the fractions from the CSM ratio function applied to the data.

                          Parameters:
                          @@ -1447,7 +1447,7 @@

                          Submodules
                          -mean_estimator(data)[source]
                          +mean_estimator(data)[source]

                          Get the weighted CSM using this CSM ratio function applied to the data.

                          Parameters:
                          @@ -1461,7 +1461,7 @@

                          Submodules
                          -power2_decreasing_exp(vals)[source]
                          +power2_decreasing_exp(vals)[source]

                          Get the evaluation of the ratio function f(x)=exp(-a*x)*(x-1)^2.

                          The CSM values (i.e. “x”), are scaled to the “max_csm” parameter. The “a” constant correspond to the “alpha” parameter.

                          @@ -1477,7 +1477,7 @@

                          Submodules
                          -ratios(data)[source]
                          +ratios(data)[source]

                          Get the fractions from the CSM ratio function applied to the data.

                          Parameters:
                          @@ -1491,7 +1491,7 @@

                          Submodules
                          -smootherstep(vals)[source]
                          +smootherstep(vals)[source]

                          Get the evaluation of the smootherstep ratio function: f(x)=6*x^5-15*x^4+10*x^3.

                          The CSM values (i.e. “x”), are scaled between the “lower_csm” and “upper_csm” parameters.

                          @@ -1506,7 +1506,7 @@

                          Submodules
                          -smoothstep(vals)[source]
                          +smoothstep(vals)[source]

                          Get the evaluation of the smoothstep ratio function: f(x)=3*x^2-2*x^3.

                          The CSM values (i.e. “x”), are scaled between the “lower_csm” and “upper_csm” parameters.

                          @@ -1523,7 +1523,7 @@

                          Submodules
                          -class CSMInfiniteRatioFunction(function, options_dict=None)[source]
                          +class CSMInfiniteRatioFunction(function, options_dict=None)[source]

                          Bases: AbstractRatioFunction

                          Concrete implementation of a series of ratio functions applied to the continuous symmetry measure (CSM).

                          Uses “infinite” ratio functions.

                          @@ -1541,12 +1541,12 @@

                          Submodules
                          -ALLOWED_FUNCTIONS: ClassVar = {'power2_inverse_decreasing': ['max_csm'], 'power2_inverse_power2_decreasing': ['max_csm']}[source]
                          +ALLOWED_FUNCTIONS: ClassVar = {'power2_inverse_decreasing': ['max_csm'], 'power2_inverse_power2_decreasing': ['max_csm']}[source]

                          -fractions(data)[source]
                          +fractions(data)[source]

                          Get the fractions from the CSM ratio function applied to the data.

                          Parameters:
                          @@ -1560,7 +1560,7 @@

                          Submodules
                          -mean_estimator(data)[source]
                          +mean_estimator(data)[source]

                          Get the weighted CSM using this CSM ratio function applied to the data.

                          Parameters:
                          @@ -1574,7 +1574,7 @@

                          Submodules
                          -power2_inverse_decreasing(vals)[source]
                          +power2_inverse_decreasing(vals)[source]

                          Get the evaluation of the ratio function f(x)=(x-1)^2 / x.

                          The CSM values (i.e. “x”), are scaled to the “max_csm” parameter. The “a” constant correspond to the “alpha” parameter.

                          @@ -1590,7 +1590,7 @@

                          Submodules
                          -power2_inverse_power2_decreasing(vals)[source]
                          +power2_inverse_power2_decreasing(vals)[source]

                          Get the evaluation of the ratio function f(x)=(x-1)^2 / x^2.

                          The CSM values (i.e. “x”), are scaled to the “max_csm” parameter. The “a” constant correspond to the “alpha” parameter.

                          @@ -1606,7 +1606,7 @@

                          Submodules
                          -ratios(data)[source]
                          +ratios(data)[source]

                          Get the fractions from the CSM ratio function applied to the data.

                          Parameters:
                          @@ -1622,7 +1622,7 @@

                          Submodules
                          -class DeltaCSMRatioFunction(function, options_dict=None)[source]
                          +class DeltaCSMRatioFunction(function, options_dict=None)[source]

                          Bases: AbstractRatioFunction

                          Concrete implementation of a series of ratio functions applied to differences of continuous symmetry measures (DeltaCSM).

                          @@ -1641,12 +1641,12 @@

                          Submodules
                          -ALLOWED_FUNCTIONS: ClassVar = {'smootherstep': ['delta_csm_min', 'delta_csm_max']}[source]
                          +ALLOWED_FUNCTIONS: ClassVar = {'smootherstep': ['delta_csm_min', 'delta_csm_max']}[source]

                          -smootherstep(vals)[source]
                          +smootherstep(vals)[source]

                          Get the evaluation of the smootherstep ratio function: f(x)=6*x^5-15*x^4+10*x^3.

                          The DeltaCSM values (i.e. “x”), are scaled between the “delta_csm_min” and “delta_csm_max” parameters.

                          @@ -1663,7 +1663,7 @@

                          Submodules
                          -class RatioFunction(function, options_dict=None)[source]
                          +class RatioFunction(function, options_dict=None)[source]

                          Bases: AbstractRatioFunction

                          Concrete implementation of a series of ratio functions.

                          Constructor for AbstractRatioFunction.

                          @@ -1677,12 +1677,12 @@

                          Submodules
                          -ALLOWED_FUNCTIONS: ClassVar = {'inverse_smootherstep': ['lower', 'upper'], 'inverse_smoothstep': ['lower', 'upper'], 'power2_decreasing_exp': ['max', 'alpha'], 'power2_inverse_decreasing': ['max'], 'power2_inverse_power2_decreasing': ['max'], 'smootherstep': ['lower', 'upper'], 'smoothstep': ['lower', 'upper']}[source]
                          +ALLOWED_FUNCTIONS: ClassVar = {'inverse_smootherstep': ['lower', 'upper'], 'inverse_smoothstep': ['lower', 'upper'], 'power2_decreasing_exp': ['max', 'alpha'], 'power2_inverse_decreasing': ['max'], 'power2_inverse_power2_decreasing': ['max'], 'smootherstep': ['lower', 'upper'], 'smoothstep': ['lower', 'upper']}[source]

                          -inverse_smootherstep(vals)[source]
                          +inverse_smootherstep(vals)[source]

                          Get the evaluation of the “inverse” smootherstep ratio function: f(x)=1-(6*x^5-15*x^4+10*x^3).

                          The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.

                          @@ -1697,7 +1697,7 @@

                          Submodules
                          -inverse_smoothstep(vals)[source]
                          +inverse_smoothstep(vals)[source]

                          Get the evaluation of the “inverse” smoothstep ratio function: f(x)=1-(3*x^2-2*x^3).

                          The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.

                          @@ -1712,7 +1712,7 @@

                          Submodules
                          -power2_decreasing_exp(vals)[source]
                          +power2_decreasing_exp(vals)[source]

                          Get the evaluation of the ratio function f(x)=exp(-a*x)*(x-1)^2.

                          The values (i.e. “x”), are scaled to the “max” parameter. The “a” constant correspond to the “alpha” parameter.

                          @@ -1728,7 +1728,7 @@

                          Submodules
                          -power2_inverse_decreasing(vals)[source]
                          +power2_inverse_decreasing(vals)[source]

                          Get the evaluation of the ratio function f(x)=(x-1)^2 / x.

                          The values (i.e. “x”), are scaled to the “max” parameter.

                          @@ -1743,7 +1743,7 @@

                          Submodules
                          -power2_inverse_power2_decreasing(vals)[source]
                          +power2_inverse_power2_decreasing(vals)[source]

                          Get the evaluation of the ratio function f(x)=(x-1)^2 / x^2.

                          The values (i.e. “x”), are scaled to the “max” parameter.

                          @@ -1758,7 +1758,7 @@

                          Submodules
                          -smootherstep(vals)[source]
                          +smootherstep(vals)[source]

                          Get the evaluation of the smootherstep ratio function: f(x)=6*x^5-15*x^4+10*x^3.

                          The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.

                          @@ -1773,7 +1773,7 @@

                          Submodules
                          -smoothstep(vals)[source]
                          +smoothstep(vals)[source]

                          Get the evaluation of the smoothstep ratio function: f(x)=3*x^2-2*x^3.

                          The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.

                          @@ -1794,7 +1794,7 @@

                          Submodules
                          -class MultiGraphCycle(nodes, edge_indices, validate=True, ordered=None)[source]
                          +class MultiGraphCycle(nodes, edge_indices, validate=True, ordered=None)[source]

                          Bases: MSONable

                          Describe a cycle in a multigraph.

                          nodes are the nodes of the cycle and edge_indices are the indices of the edges in the cycle. @@ -1818,7 +1818,7 @@

                          Submodules
                          -order(raise_on_fail: bool = True)[source]
                          +order(raise_on_fail: bool = True)[source]

                          Orders the SimpleGraphCycle.

                          The ordering is performed such that the first node is the “lowest” one and the second node is the lowest one of the two neighbor nodes of the @@ -1833,7 +1833,7 @@

                          Submodules
                          -validate(check_strict_ordering=False)[source]
                          +validate(check_strict_ordering=False)[source]
                          Parameters:

                          check_strict_ordering

                          @@ -1845,7 +1845,7 @@

                          Submodules
                          -class SimpleGraphCycle(nodes, validate=True, ordered=None)[source]
                          +class SimpleGraphCycle(nodes, validate=True, ordered=None)[source]

                          Bases: MSONable

                          Describe a cycle in a simple graph (graph without multiple edges).

                          Note that the convention used here is the networkx convention for which simple graphs allow @@ -1865,13 +1865,13 @@

                          Submodules
                          -as_dict() → dict[source]
                          +as_dict() → dict[source]

                          MSONable dict.

                          -classmethod from_dict(dct: dict, validate: bool = False) → Self[source]
                          +classmethod from_dict(dct: dict, validate: bool = False) → Self[source]

                          Serialize from dict.

                          Parameters:
                          @@ -1885,7 +1885,7 @@

                          Submodules
                          -classmethod from_edges(edges, edges_are_ordered: bool = True) → Self[source]
                          +classmethod from_edges(edges, edges_are_ordered: bool = True) → Self[source]

                          Construct SimpleGraphCycle from a list edges.

                          By default, the edges list is supposed to be ordered as it will be much faster to construct the cycle. If edges_are_ordered is set to @@ -1895,7 +1895,7 @@

                          Submodules
                          -order(raise_on_fail=True)[source]
                          +order(raise_on_fail=True)[source]

                          Orders the SimpleGraphCycle.

                          The ordering is performed such that the first node is the “lowest” one and the second node is the lowest one of the two neighbor nodes of the first node. If @@ -1909,7 +1909,7 @@

                          Submodules
                          -validate(check_strict_ordering=False)[source]
                          +validate(check_strict_ordering=False)[source]
                          Parameters:

                          check_strict_ordering

                          @@ -1921,7 +1921,7 @@

                          Submodules
                          -get_all_elementary_cycles(graph)[source]
                          +get_all_elementary_cycles(graph)[source]
                          Parameters:

                          graph

                          @@ -1931,7 +1931,7 @@

                          Submodules
                          -get_all_simple_paths_edges(graph, source, target, cutoff=None, data=True)[source]
                          +get_all_simple_paths_edges(graph, source, target, cutoff=None, data=True)[source]

                          Get all the simple path and edges.

                          Parameters:
                          @@ -1948,7 +1948,7 @@

                          Submodules
                          -get_delta(node1, node2, edge_data)[source]
                          +get_delta(node1, node2, edge_data)[source]

                          Get the delta.

                          Parameters:
                          @@ -1967,7 +1967,7 @@

                          Submodules
                          -cosinus_step(xx, edges=None, inverse=False)[source]
                          +cosinus_step(xx, edges=None, inverse=False)[source]
                          Parameters:
                            @@ -1981,7 +1981,7 @@

                            Submodules
                            -divisors(n)[source]
                            +divisors(n)[source]

                            From a given natural integer, returns the list of divisors in ascending order.

                            Parameters:
                            @@ -1995,7 +1995,7 @@

                            Submodules
                            -get_center_of_arc(p1, p2, radius)[source]
                            +get_center_of_arc(p1, p2, radius)[source]
                            Parameters:
                              @@ -2009,7 +2009,7 @@

                              Submodules
                              -get_linearly_independent_vectors(vectors: list[ArrayLike]) → list[np.ndarray][source]
                              +get_linearly_independent_vectors(vectors: list[ArrayLike]) → list[np.ndarray][source]
                              Parameters:

                              vectors (list[ArrayLike]) – List of vectors.

                              @@ -2019,7 +2019,7 @@

                              Submodules
                              -normal_cdf_step(xx, mean, scale)[source]
                              +normal_cdf_step(xx, mean, scale)[source]
                              Parameters:
                                @@ -2033,7 +2033,7 @@

                                Submodules
                                -power2_decreasing_exp(xx, edges=None, alpha=1.0)[source]
                                +power2_decreasing_exp(xx, edges=None, alpha=1.0)[source]
                                Parameters:
                                  @@ -2047,7 +2047,7 @@

                                  Submodules
                                  -power2_inverse_decreasing(xx, edges=None, prefactor=None)[source]
                                  +power2_inverse_decreasing(xx, edges=None, prefactor=None)[source]
                                  Parameters:
                                    @@ -2061,7 +2061,7 @@

                                    Submodules
                                    -power2_inverse_power2_decreasing(xx, edges=None, prefactor=None)[source]
                                    +power2_inverse_power2_decreasing(xx, edges=None, prefactor=None)[source]
                                    Parameters:
                                      @@ -2075,7 +2075,7 @@

                                      Submodules
                                      -power2_inverse_powern_decreasing(xx, edges=None, prefactor=None, powern=2.0)[source]
                                      +power2_inverse_powern_decreasing(xx, edges=None, prefactor=None, powern=2.0)[source]
                                      Parameters:
                                        @@ -2090,7 +2090,7 @@

                                        Submodules
                                        -power2_tangent_decreasing(xx, edges=None, prefactor=None)[source]
                                        +power2_tangent_decreasing(xx, edges=None, prefactor=None)[source]
                                        Parameters:
                                          @@ -2104,7 +2104,7 @@

                                          Submodules
                                          -power3_step(xx, edges=None, inverse=False)[source]
                                          +power3_step(xx, edges=None, inverse=False)[source]
                                          Parameters:
                                            @@ -2118,7 +2118,7 @@

                                            Submodules
                                            -powern_decreasing(xx, edges=None, nn=2)[source]
                                            +powern_decreasing(xx, edges=None, nn=2)[source]
                                            Parameters:
                                              @@ -2132,7 +2132,7 @@

                                              Submodules
                                              -powern_parts_step(xx, edges=None, inverse=False, nn=2)[source]
                                              +powern_parts_step(xx, edges=None, inverse=False, nn=2)[source]
                                              Parameters:
                                                @@ -2147,7 +2147,7 @@

                                                Submodules
                                                -prime_factors(n: int) → list[int][source]
                                                +prime_factors(n: int) → list[int][source]

                                                Lists prime factors of a given natural integer, from greatest to smallest.

                                                Parameters:
                                                @@ -2161,7 +2161,7 @@

                                                Submodules
                                                -scale_and_clamp(xx, edge0, edge1, clamp0, clamp1)[source]
                                                +scale_and_clamp(xx, edge0, edge1, clamp0, clamp1)[source]
                                                Parameters:
                                                  @@ -2177,7 +2177,7 @@

                                                  Submodules
                                                  -smootherstep(xx, edges=None, inverse=False)[source]
                                                  +smootherstep(xx, edges=None, inverse=False)[source]
                                                  Parameters:
                                                    @@ -2191,7 +2191,7 @@

                                                    Submodules
                                                    -smoothstep(xx, edges=None, inverse=False)[source]
                                                    +smoothstep(xx, edges=None, inverse=False)[source]
                                                    Parameters:
                                                      @@ -2209,7 +2209,7 @@

                                                      Submodules
                                                      -compute_environments(chemenv_configuration)[source]
                                                      +compute_environments(chemenv_configuration)[source]

                                                      Compute the environments.

                                                      Parameters:
                                                      @@ -2220,7 +2220,7 @@

                                                      Submodules
                                                      -draw_cg(vis, site, neighbors, cg=None, perm=None, perfect2local_map=None, show_perfect=False, csm_info=None, symmetry_measure_type='csm_wcs_ctwcc', perfect_radius=0.1, show_distorted=True, faces_color_override=None)[source]
                                                      +draw_cg(vis, site, neighbors, cg=None, perm=None, perfect2local_map=None, show_perfect=False, csm_info=None, symmetry_measure_type='csm_wcs_ctwcc', perfect_radius=0.1, show_distorted=True, faces_color_override=None)[source]

                                                      Draw cg.

                                                      Parameters:
                                                      @@ -2244,7 +2244,7 @@

                                                      Submodules
                                                      -visualize(cg, zoom=None, vis=None, factor=1.0, view_index=True, faces_color_override=None)[source]
                                                      +visualize(cg, zoom=None, vis=None, factor=1.0, view_index=True, faces_color_override=None)[source]

                                                      Visualizing a coordination geometry :param cg: :param zoom: diff --git a/docs/pymatgen.analysis.diffraction.html b/docs/pymatgen.analysis.diffraction.html index 887a6eda3ff..9f32a9b02fc 100644 --- a/docs/pymatgen.analysis.diffraction.html +++ b/docs/pymatgen.analysis.diffraction.html @@ -4,7 +4,7 @@ - pymatgen.analysis.diffraction package — pymatgen 2024.8.9 documentation + pymatgen.analysis.diffraction package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@

                                                      - 2024.8.9 + 2024.7.18
                                                      @@ -149,22 +149,22 @@

                                                      Submodules
                                                      -class AbstractDiffractionPatternCalculator[source]
                                                      +class AbstractDiffractionPatternCalculator[source]

                                                      Bases: ABC

                                                      Abstract base class for computing the diffraction pattern of a crystal.

                                                      -SCALED_INTENSITY_TOL = 0.001[source]
                                                      +SCALED_INTENSITY_TOL = 0.001[source]
                                                      -TWO_THETA_TOL = 1e-05[source]
                                                      +TWO_THETA_TOL = 1e-05[source]
                                                      -abstract get_pattern(structure: Structure, scaled=True, two_theta_range=(0, 90))[source]
                                                      +abstract get_pattern(structure: Structure, scaled=True, two_theta_range=(0, 90))[source]

                                                      Calculates the diffraction pattern for a structure.

                                                      Parameters:
                                                      @@ -187,7 +187,7 @@

                                                      Submodules
                                                      -get_plot(structure: Structure, two_theta_range: tuple[float, float] = (0, 90), annotate_peaks='compact', ax: plt.Axes = None, with_labels=True, fontsize=16) → plt.Axes[source]
                                                      +get_plot(structure: Structure, two_theta_range: tuple[float, float] = (0, 90), annotate_peaks='compact', ax: plt.Axes = None, with_labels=True, fontsize=16) → plt.Axes[source]

                                                      Get the diffraction plot as a matplotlib Axes.

                                                      Parameters:
                                                      @@ -217,7 +217,7 @@

                                                      Submodules
                                                      -plot_structures(structures, fontsize=6, **kwargs)[source]
                                                      +plot_structures(structures, fontsize=6, **kwargs)[source]

                                                      Plot diffraction patterns for multiple structures on the same figure.

                                                      Parameters:
                                                      @@ -276,7 +276,7 @@

                                                      Submodules
                                                      -show_plot(structure: Structure, **kwargs)[source]
                                                      +show_plot(structure: Structure, **kwargs)[source]

                                                      Show the diffraction plot.

                                                      Parameters:
                                                      @@ -299,7 +299,7 @@

                                                      Submodules
                                                      -class DiffractionPattern(x, y, hkls, d_hkls)[source]
                                                      +class DiffractionPattern(x, y, hkls, d_hkls)[source]

                                                      Bases: Spectrum

                                                      A representation of a diffraction pattern.

                                                      @@ -318,19 +318,19 @@

                                                      Submodules
                                                      -XLABEL = '$2\\Theta$'[source]
                                                      +XLABEL = '$2\\Theta$'[source]

                                                      -YLABEL = 'Intensity'[source]
                                                      +YLABEL = 'Intensity'[source]

                                                      -get_unique_families(hkls)[source]
                                                      +get_unique_families(hkls)[source]

                                                      Get unique families of Miller indices. Families must be permutations of each other.

                                                      @@ -352,7 +352,7 @@

                                                      Submodules
                                                      -class NDCalculator(wavelength=1.54184, symprec: float = 0, debye_waller_factors=None)[source]
                                                      +class NDCalculator(wavelength=1.54184, symprec: float = 0, debye_waller_factors=None)[source]

                                                      Bases: AbstractDiffractionPatternCalculator

                                                      Computes the powder neutron diffraction pattern of a crystal structure. This code is a slight modification of XRDCalculator in @@ -382,7 +382,7 @@

                                                      Submodules
                                                      -get_pattern(structure: Structure, scaled=True, two_theta_range=(0, 90))[source]
                                                      +get_pattern(structure: Structure, scaled=True, two_theta_range=(0, 90))[source]

                                                      Calculates the powder neutron diffraction pattern for a structure.

                                                      Parameters:
                                                      @@ -414,7 +414,7 @@

                                                      Submodules
                                                      -class TEMCalculator(symprec: float | None = None, voltage: float = 200, beam_direction: tuple[int, int, int] = (0, 0, 1), camera_length: int = 160, debye_waller_factors: dict[str, float] | None = None, cs: float = 1)[source]
                                                      +class TEMCalculator(symprec: float | None = None, voltage: float = 200, beam_direction: tuple[int, int, int] = (0, 0, 1), camera_length: int = 160, debye_waller_factors: dict[str, float] | None = None, cs: float = 1)[source]

                                                      Bases: AbstractDiffractionPatternCalculator

                                                      Compute the TEM pattern of a crystal structure for multiple Laue zones. Code partially inspired from XRD calculation implementation. X-ray factor to electron factor

                                                      @@ -447,7 +447,7 @@

                                                      Submodules
                                                      -bragg_angles(interplanar_spacings: dict[tuple[int, int, int], float]) → dict[tuple[int, int, int], float][source]
                                                      +bragg_angles(interplanar_spacings: dict[tuple[int, int, int], float]) → dict[tuple[int, int, int], float][source]

                                                      Get the Bragg angles for every hkl point passed in (where n = 1).

                                                      Parameters:
                                                      @@ -464,7 +464,7 @@

                                                      Submodules
                                                      -cell_intensity(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[Tuple3Ints, float][source]
                                                      +cell_intensity(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[Tuple3Ints, float][source]

                                                      Calculates cell intensity for each hkl plane. For simplicity’s sake, take I = |F|**2.

                                                      Parameters:
                                                      @@ -481,7 +481,7 @@

                                                      Submodules
                                                      -cell_scattering_factors(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[Tuple3Ints, int][source]
                                                      +cell_scattering_factors(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[Tuple3Ints, int][source]

                                                      Calculates the scattering factor for the whole cell.

                                                      Parameters:
                                                      @@ -498,7 +498,7 @@

                                                      Submodules
                                                      -electron_scattering_factors(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[str, dict[Tuple3Ints, float]][source]
                                                      +electron_scattering_factors(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[str, dict[Tuple3Ints, float]][source]

                                                      Calculates atomic scattering factors for electrons using the Mott-Bethe formula (1st order Born approximation).

                                                      Parameters:
                                                      @@ -515,7 +515,7 @@

                                                      Submodules
                                                      -static generate_points(coord_left: int = -10, coord_right: int = 10) → ndarray[source]
                                                      +static generate_points(coord_left: int = -10, coord_right: int = 10) → ndarray[source]

                                                      Generate a bunch of 3D points that span a cube.

                                                      Parameters:
                                                      @@ -535,7 +535,7 @@

                                                      Submodules
                                                      -get_first_point(structure: Structure, points: list) → dict[Tuple3Ints, float][source]
                                                      +get_first_point(structure: Structure, points: list) → dict[Tuple3Ints, float][source]

                                                      Get the first point to be plotted in the 2D DP, corresponding to maximum d/minimum R.

                                                      Parameters:
                                                      @@ -552,7 +552,7 @@

                                                      Submodules
                                                      -static get_interplanar_angle(structure: Structure, p1: Tuple3Ints, p2: Tuple3Ints) → float[source]
                                                      +static get_interplanar_angle(structure: Structure, p1: Tuple3Ints, p2: Tuple3Ints) → float[source]

                                                      Get the interplanar angle (in degrees) between the normal of two crystal planes. Formulas from International Tables for Crystallography Volume C pp. 2-9.

                                                      @@ -571,7 +571,7 @@

                                                      Submodules
                                                      -get_interplanar_spacings(structure: Structure, points: list[Tuple3Ints] | np.ndarray) → dict[Tuple3Ints, float][source]
                                                      +get_interplanar_spacings(structure: Structure, points: list[Tuple3Ints] | np.ndarray) → dict[Tuple3Ints, float][source]
                                                      Parameters:
                                                        @@ -594,7 +594,7 @@

                                                        Submodules
                                                        -get_pattern(structure: Structure, scaled: bool | None = None, two_theta_range: tuple[float, float] | None = None) → pd.DataFrame[source]
                                                        +get_pattern(structure: Structure, scaled: bool | None = None, two_theta_range: tuple[float, float] | None = None) → pd.DataFrame[source]

                                                        Get all relevant TEM DP info in a pandas dataframe.

                                                        Parameters:
                                                        @@ -612,7 +612,7 @@

                                                        Submodules
                                                        -get_plot_2d(structure: Structure) → go.Figure[source]
                                                        +get_plot_2d(structure: Structure) → go.Figure[source]

                                                        Generate the 2D diffraction pattern of the input structure.

                                                        Parameters:
                                                        @@ -626,7 +626,7 @@

                                                        Submodules
                                                        -get_plot_2d_concise(structure: Structure) → go.Figure[source]
                                                        +get_plot_2d_concise(structure: Structure) → go.Figure[source]

                                                        Generate the concise 2D diffraction pattern of the input structure of a smaller size and without layout. Does not display.

                                                        @@ -641,7 +641,7 @@

                                                        Submodules
                                                        -static get_plot_coeffs(p1: tuple[int, int, int], p2: tuple[int, int, int], p3: tuple[int, int, int]) → ndarray[source]
                                                        +static get_plot_coeffs(p1: tuple[int, int, int], p2: tuple[int, int, int], p3: tuple[int, int, int]) → ndarray[source]

                                                        Calculates coefficients of the vector addition required to generate positions for each DP point by the Moore-Penrose inverse method.

                                                        @@ -660,7 +660,7 @@

                                                        Submodules
                                                        -get_positions(structure: Structure, points: list) → dict[Tuple3Ints, np.ndarray][source]
                                                        +get_positions(structure: Structure, points: list) → dict[Tuple3Ints, np.ndarray][source]

                                                        Calculates all the positions of each hkl point in the 2D diffraction pattern by vector addition. Distance in centimeters.

                                                        @@ -678,7 +678,7 @@

                                                        Submodules
                                                        -get_s2(bragg_angles: dict[tuple[int, int, int], float]) → dict[tuple[int, int, int], float][source]
                                                        +get_s2(bragg_angles: dict[tuple[int, int, int], float]) → dict[tuple[int, int, int], float][source]

                                                        Calculates the s squared parameter (= square of sin theta over lambda) for each hkl plane.

                                                        Parameters:
                                                        @@ -696,7 +696,7 @@

                                                        Submodules
                                                        -is_parallel(structure: Structure, plane: Tuple3Ints, other_plane: Tuple3Ints) → bool[source]
                                                        +is_parallel(structure: Structure, plane: Tuple3Ints, other_plane: Tuple3Ints) → bool[source]

                                                        Checks if two hkl planes are parallel in reciprocal space.

                                                        Parameters:
                                                        @@ -717,7 +717,7 @@

                                                        Submodules
                                                        -normalized_cell_intensity(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[Tuple3Ints, float][source]
                                                        +normalized_cell_intensity(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[Tuple3Ints, float][source]

                                                        Normalizes the cell_intensity dict to 1, for use in plotting.

                                                        Parameters:
                                                        @@ -734,7 +734,7 @@

                                                        Submodules
                                                        -tem_dots(structure: Structure, points) → list[source]
                                                        +tem_dots(structure: Structure, points) → list[source]

                                                        Generate all TEM_dot as named tuples that will appear on the 2D diffraction pattern.

                                                        Parameters:
                                                        @@ -751,7 +751,7 @@

                                                        Submodules
                                                        -wavelength_rel() → float[source]
                                                        +wavelength_rel() → float[source]
                                                        Calculates the wavelength of the electron beam with relativistic kinematic effects taken

                                                        into account.

                                                        @@ -768,7 +768,7 @@

                                                        Submodules
                                                        -x_ray_factors(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[str, dict[Tuple3Ints, float]][source]
                                                        +x_ray_factors(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[str, dict[Tuple3Ints, float]][source]

                                                        Calculates x-ray factors, which are required to calculate atomic scattering factors. Method partially inspired by the equivalent process in the xrd module.

                                                        @@ -786,7 +786,7 @@

                                                        Submodules
                                                        -zone_axis_filter(points: list[tuple[int, int, int]] | ndarray, laue_zone: int = 0) → list[tuple[int, int, int]][source]
                                                        +zone_axis_filter(points: list[tuple[int, int, int]] | ndarray, laue_zone: int = 0) → list[tuple[int, int, int]][source]

                                                        Filter out all points that exist within the specified Laue zone according to the zone axis rule.

                                                        Parameters:
                                                        @@ -809,7 +809,7 @@

                                                        Submodules
                                                        -class XRDCalculator(wavelength='CuKa', symprec: float = 0, debye_waller_factors=None)[source]
                                                        +class XRDCalculator(wavelength='CuKa', symprec: float = 0, debye_waller_factors=None)[source]

                                                        Bases: AbstractDiffractionPatternCalculator

                                                        Computes the XRD pattern of a crystal structure.

                                                        This code is implemented by Shyue Ping Ong as part of UCSD’s NANO106 - @@ -873,12 +873,12 @@

                                                        Submodules
                                                        -AVAILABLE_RADIATION = ('CuKa', 'CuKa2', 'CuKa1', 'CuKb1', 'MoKa', 'MoKa2', 'MoKa1', 'MoKb1', 'CrKa', 'CrKa2', 'CrKa1', 'CrKb1', 'FeKa', 'FeKa2', 'FeKa1', 'FeKb1', 'CoKa', 'CoKa2', 'CoKa1', 'CoKb1', 'AgKa', 'AgKa2', 'AgKa1', 'AgKb1')[source]
                                                        +AVAILABLE_RADIATION = ('CuKa', 'CuKa2', 'CuKa1', 'CuKb1', 'MoKa', 'MoKa2', 'MoKa1', 'MoKb1', 'CrKa', 'CrKa2', 'CrKa1', 'CrKb1', 'FeKa', 'FeKa2', 'FeKa1', 'FeKb1', 'CoKa', 'CoKa2', 'CoKa1', 'CoKb1', 'AgKa', 'AgKa2', 'AgKa1', 'AgKb1')[source]

                                                        -get_pattern(structure: Structure, scaled=True, two_theta_range=(0, 90))[source]
                                                        +get_pattern(structure: Structure, scaled=True, two_theta_range=(0, 90))[source]

                                                        Calculates the diffraction pattern for a structure.

                                                        Parameters:
                                                        diff --git a/docs/pymatgen.analysis.elasticity.html b/docs/pymatgen.analysis.elasticity.html index a7d6bcfc049..ffeada06f52 100644 --- a/docs/pymatgen.analysis.elasticity.html +++ b/docs/pymatgen.analysis.elasticity.html @@ -4,7 +4,7 @@ - pymatgen.analysis.elasticity package — pymatgen 2024.8.9 documentation + pymatgen.analysis.elasticity package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                                                        - 2024.8.9 + 2024.7.18
                                                        @@ -197,7 +197,7 @@

                                                        Submodules
                                                        -class ComplianceTensor(s_array)[source]
                                                        +class ComplianceTensor(s_array)[source]

                                                        Bases: Tensor

                                                        This class represents the compliance tensor, and exists primarily to keep the voigt-conversion scheme consistent @@ -211,7 +211,7 @@

                                                        Submodules
                                                        -class ElasticTensor(input_array, tol: float = 0.0001)[source]
                                                        +class ElasticTensor(input_array, tol: float = 0.0001)[source]

                                                        Bases: NthOrderElasticTensor

                                                        This class extends Tensor to describe the 3x3x3x3 second-order elastic tensor, C_{ijkl}, with various methods for estimating other properties derived from the second @@ -232,40 +232,40 @@

                                                        Submodules
                                                        -agne_diffusive_thermalcond(*args, **kwargs)[source]
                                                        +agne_diffusive_thermalcond(*args, **kwargs)[source]

                                                        -cahill_thermalcond(*args, **kwargs)[source]
                                                        +cahill_thermalcond(*args, **kwargs)[source]
                                                        -clarke_thermalcond(*args, **kwargs)[source]
                                                        +clarke_thermalcond(*args, **kwargs)[source]
                                                        -property compliance_tensor[source]
                                                        +property compliance_tensor[source]

                                                        The Voigt notation compliance tensor, which is the matrix inverse of the Voigt notation elastic tensor.

                                                        -debye_temperature(*args, **kwargs)[source]
                                                        +debye_temperature(*args, **kwargs)[source]
                                                        -directional_elastic_mod(n) → float[source]
                                                        +directional_elastic_mod(n) → float[source]

                                                        Calculate directional elastic modulus for a specific vector.

                                                        -directional_poisson_ratio(n: ArrayLike, m: ArrayLike, tol: float = 1e-08) → float[source]
                                                        +directional_poisson_ratio(n: ArrayLike, m: ArrayLike, tol: float = 1e-08) → float[source]

                                                        Calculates the poisson ratio for a specific direction relative to a second, orthogonal direction.

                                                        @@ -281,7 +281,7 @@

                                                        Submodules
                                                        -classmethod from_independent_strains(strains, stresses, eq_stress=None, vasp=False, tol: float = 1e-10) → Self[source]
                                                        +classmethod from_independent_strains(strains, stresses, eq_stress=None, vasp=False, tol: float = 1e-10) → Self[source]

                                                        Constructs the elastic tensor least-squares fit of independent strains.

                                                        Parameters:
                                                        @@ -301,7 +301,7 @@

                                                        Submodules
                                                        -classmethod from_pseudoinverse(strains, stresses) → Self[source]
                                                        +classmethod from_pseudoinverse(strains, stresses) → Self[source]

                                                        Class method to fit an elastic tensor from stress/strain data. Method uses Moore-Penrose pseudo-inverse to invert the s = C*e equation with elastic tensor, stress, and @@ -318,25 +318,25 @@

                                                        Submodules
                                                        -property g_reuss: float[source]
                                                        +property g_reuss: float[source]

                                                        The G_r shear modulus (in eV/A^3).

                                                        -property g_voigt: float[source]
                                                        +property g_voigt: float[source]

                                                        The G_v shear modulus (in eV/A^3).

                                                        -property g_vrh: float[source]
                                                        +property g_vrh: float[source]

                                                        The G_vrh (Voigt-Reuss-Hill) average shear modulus (in eV/A^3).

                                                        -get_structure_property_dict(structure: Structure, include_base_props: bool = True, ignore_errors: bool = False) → dict[str, float | Structure | None][source]
                                                        +get_structure_property_dict(structure: Structure, include_base_props: bool = True, ignore_errors: bool = False) → dict[str, float | Structure | None][source]

                                                        Get a dictionary of properties derived from the elastic tensor and an associated structure.

                                                        @@ -355,74 +355,74 @@

                                                        Submodules
                                                        -green_kristoffel(u) → float[source]
                                                        +green_kristoffel(u) → float[source]

                                                        Get the Green-Kristoffel tensor for a second-order tensor.

                                                        -property homogeneous_poisson: float[source]
                                                        +property homogeneous_poisson: float[source]

                                                        The homogeneous poisson ratio.

                                                        -property k_reuss: float[source]
                                                        +property k_reuss: float[source]

                                                        The K_r bulk modulus (in eV/A^3).

                                                        -property k_voigt: float[source]
                                                        +property k_voigt: float[source]

                                                        The K_v bulk modulus (in eV/A^3).

                                                        -property k_vrh: float[source]
                                                        +property k_vrh: float[source]

                                                        The K_vrh (Voigt-Reuss-Hill) average bulk modulus (in eV/A^3).

                                                        -long_v(*args, **kwargs)[source]
                                                        +long_v(*args, **kwargs)[source]
                                                        -property property_dict[source]
                                                        +property property_dict[source]

                                                        A dictionary of properties derived from the elastic tensor.

                                                        -snyder_ac(*args, **kwargs)[source]
                                                        +snyder_ac(*args, **kwargs)[source]
                                                        -snyder_opt(*args, **kwargs)[source]
                                                        +snyder_opt(*args, **kwargs)[source]
                                                        -snyder_total(*args, **kwargs)[source]
                                                        +snyder_total(*args, **kwargs)[source]
                                                        -trans_v(*args, **kwargs)[source]
                                                        +trans_v(*args, **kwargs)[source]
                                                        -property universal_anisotropy: float[source]
                                                        +property universal_anisotropy: float[source]

                                                        The universal anisotropy value.

                                                        -property y_mod: float[source]
                                                        +property y_mod: float[source]

                                                        Calculates Young’s modulus (in SI units) using the Voigt-Reuss-Hill averages of bulk and shear moduli.

                                                        @@ -431,7 +431,7 @@

                                                        Submodules
                                                        -class ElasticTensorExpansion(c_list: Sequence)[source]
                                                        +class ElasticTensorExpansion(c_list: Sequence)[source]

                                                        Bases: TensorCollection

                                                        This class is a sequence of elastic tensors corresponding to an elastic tensor expansion, which can be used to @@ -447,34 +447,34 @@

                                                        Submodules
                                                        -calculate_stress(strain) → float[source]
                                                        +calculate_stress(strain) → float[source]

                                                        Calculate’s a given elastic tensor’s contribution to the stress using Einstein summation.

                                                        -energy_density(strain, convert_GPa_to_eV=True)[source]
                                                        +energy_density(strain, convert_GPa_to_eV=True)[source]

                                                        Calculate the elastic energy density due to a strain in eV/A^3 or GPa.

                                                        -classmethod from_diff_fit(strains, stresses, eq_stress=None, tol: float = 1e-10, order=3) → Self[source]
                                                        +classmethod from_diff_fit(strains, stresses, eq_stress=None, tol: float = 1e-10, order=3) → Self[source]

                                                        Generate an elastic tensor expansion via the fitting function defined below in diff_fit.

                                                        -get_compliance_expansion()[source]
                                                        +get_compliance_expansion()[source]

                                                        Get a compliance tensor expansion from the elastic tensor expansion.

                                                        -get_effective_ecs(strain, order=2)[source]
                                                        +get_effective_ecs(strain, order=2)[source]

                                                        Get the effective elastic constants from the elastic tensor expansion.

                                                        @@ -490,7 +490,7 @@

                                                        Submodules
                                                        -get_ggt(n, u)[source]
                                                        +get_ggt(n, u)[source]

                                                        Get the Generalized Gruneisen tensor for a given third-order elastic tensor expansion.

                                                        @@ -505,7 +505,7 @@

                                                        Submodules
                                                        -get_gruneisen_parameter(temperature=None, structure=None, quad=None)[source]
                                                        +get_gruneisen_parameter(temperature=None, structure=None, quad=None)[source]

                                                        Get the single average gruneisen parameter from the TGT.

                                                        Parameters:
                                                        @@ -525,7 +525,7 @@

                                                        Submodules
                                                        -get_heat_capacity(temperature, structure: Structure, n, u, cutoff=100.0)[source]
                                                        +get_heat_capacity(temperature, structure: Structure, n, u, cutoff=100.0)[source]

                                                        Get the directional heat capacity for a higher order tensor expansion as a function of direction and polarization.

                                                        @@ -546,7 +546,7 @@

                                                        Submodules
                                                        -get_stability_criteria(s, n)[source]
                                                        +get_stability_criteria(s, n)[source]

                                                        Get the stability criteria from the symmetric Wallace tensor from an input vector and stress value.

                                                        @@ -564,14 +564,14 @@

                                                        Submodules
                                                        -get_strain_from_stress(stress) → float[source]
                                                        +get_strain_from_stress(stress) → float[source]

                                                        Get the strain from a stress state according to the compliance expansion corresponding to the tensor expansion.

                                                        -get_symmetric_wallace_tensor(tau)[source]
                                                        +get_symmetric_wallace_tensor(tau)[source]

                                                        Get the symmetrized wallace tensor for determining yield strength criteria.

                                                        @@ -584,7 +584,7 @@

                                                        Submodules
                                                        -get_tgt(temperature: float | None = None, structure: Structure = None, quad=None)[source]
                                                        +get_tgt(temperature: float | None = None, structure: Structure = None, quad=None)[source]

                                                        Get the thermodynamic Gruneisen tensor (TGT) by via an integration of the GGT weighted by the directional heat capacity.

                                                        @@ -611,7 +611,7 @@

                                                        Submodules
                                                        -get_wallace_tensor(tau)[source]
                                                        +get_wallace_tensor(tau)[source]

                                                        Get the Wallace Tensor for determining yield strength criteria.

                                                        @@ -624,7 +624,7 @@

                                                        Submodules
                                                        -get_yield_stress(n)[source]
                                                        +get_yield_stress(n)[source]

                                                        Get the yield stress for a given direction.

                                                        Parameters:
                                                        @@ -636,7 +636,7 @@

                                                        Submodules
                                                        -omega(structure: Structure, n, u)[source]
                                                        +omega(structure: Structure, n, u)[source]

                                                        Find directional frequency contribution to the heat capacity from direction and polarization.

                                                        @@ -654,14 +654,14 @@

                                                        Submodules
                                                        -property order: int[source]
                                                        +property order: int[source]

                                                        Order of the elastic tensor expansion, i.e. the order of the highest included set of elastic constants.

                                                        -thermal_expansion_coeff(structure: Structure, temperature: float, mode: Literal['dulong - petit', 'debye'] = 'debye')[source]
                                                        +thermal_expansion_coeff(structure: Structure, temperature: float, mode: Literal['dulong - petit', 'debye'] = 'debye')[source]

                                                        Get thermal expansion coefficient from third-order constants.

                                                        Parameters:
                                                        @@ -682,7 +682,7 @@

                                                        Submodules
                                                        -class NthOrderElasticTensor(input_array, check_rank=None, tol: float = 0.0001)[source]
                                                        +class NthOrderElasticTensor(input_array, check_rank=None, tol: float = 0.0001)[source]

                                                        Bases: Tensor

                                                        An object representing an nth-order tensor expansion of the stress-strain constitutive equations.

                                                        @@ -697,12 +697,12 @@

                                                        Submodules
                                                        -GPa_to_eV_A3 = 0.006241509074460764[source]
                                                        +GPa_to_eV_A3 = 0.006241509074460764[source]

                                                        -calculate_stress(strain)[source]
                                                        +calculate_stress(strain)[source]

                                                        Calculate’s a given elastic tensor’s contribution to the stress using Einstein summation.

                                                        @@ -714,13 +714,13 @@

                                                        Submodules
                                                        -energy_density(strain, convert_GPa_to_eV=True)[source]
                                                        +energy_density(strain, convert_GPa_to_eV=True)[source]

                                                        Calculate the elastic energy density due to a strain.

                                                        -classmethod from_diff_fit(strains, stresses, eq_stress=None, order=2, tol: float = 1e-10) → Self[source]
                                                        +classmethod from_diff_fit(strains, stresses, eq_stress=None, order=2, tol: float = 1e-10) → Self[source]

                                                        Takes a list of strains and stresses, and returns a list of coefficients for a polynomial fit of the given order.

                                                        @@ -744,20 +744,20 @@

                                                        Submodules
                                                        -property order[source]
                                                        +property order[source]

                                                        Order of the elastic tensor.

                                                        -symbol = 'C'[source]
                                                        +symbol = 'C'[source]
                                                        -diff_fit(strains, stresses, eq_stress=None, order=2, tol: float = 1e-10)[source]
                                                        +diff_fit(strains, stresses, eq_stress=None, order=2, tol: float = 1e-10)[source]

                                                        nth order elastic constant fitting function based on central-difference derivatives with respect to distinct strain states. The algorithm is summarized as follows:

                                                        @@ -804,7 +804,7 @@

                                                        Submodules
                                                        -find_eq_stress(strains, stresses, tol: float = 1e-10)[source]
                                                        +find_eq_stress(strains, stresses, tol: float = 1e-10)[source]

                                                        Find stress corresponding to zero strain state in stress-strain list.

                                                        Parameters:
                                                        @@ -819,7 +819,7 @@

                                                        Submodules
                                                        -generate_pseudo(strain_states, order=3)[source]
                                                        +generate_pseudo(strain_states, order=3)[source]

                                                        Generate the pseudo-inverse for a given set of strains.

                                                        Parameters:
                                                        @@ -846,7 +846,7 @@

                                                        Submodules
                                                        -get_diff_coeff(hvec, n=1)[source]
                                                        +get_diff_coeff(hvec, n=1)[source]

                                                        Helper function to find difference coefficients of an derivative on an arbitrary mesh.

                                                        @@ -861,7 +861,7 @@

                                                        Submodules
                                                        -get_strain_state_dict(strains, stresses, eq_stress=None, tol: float = 1e-10, add_eq=True, sort=True)[source]
                                                        +get_strain_state_dict(strains, stresses, eq_stress=None, tol: float = 1e-10, add_eq=True, sort=True)[source]

                                                        Create a dictionary of voigt notation stress-strain sets keyed by “strain state”, i.e. a tuple corresponding to the non-zero entries in ratios to the lowest nonzero value, @@ -891,7 +891,7 @@

                                                        Submodules
                                                        -get_symbol_list(rank, dim=6)[source]
                                                        +get_symbol_list(rank, dim=6)[source]

                                                        Get a symbolic representation of the Voigt-notation tensor that places identical symbols for entries related by index transposition, i.e. C_1121 = C_1211 etc.

                                                        @@ -918,14 +918,14 @@

                                                        Submodules
                                                        -raise_if_unphysical(func)[source]
                                                        +raise_if_unphysical(func)[source]

                                                        Wrapper for functions or properties that should raise an error if tensor is unphysical.

                                                        -subs(entry, cmap)[source]
                                                        +subs(entry, cmap)[source]

                                                        Sympy substitution function, primarily for the purposes of numpy vectorization.

                                                        @@ -949,7 +949,7 @@

                                                        Submodules
                                                        -class Deformation(deformation_gradient)[source]
                                                        +class Deformation(deformation_gradient)[source]

                                                        Bases: SquareTensor

                                                        Subclass of SquareTensor that describes the deformation gradient tensor.

                                                        Create a Deformation object. Note that the constructor uses __new__ rather than @@ -962,7 +962,7 @@

                                                        Submodules
                                                        -apply_to_structure(structure: Structure)[source]
                                                        +apply_to_structure(structure: Structure)[source]

                                                        Apply the deformation gradient to a structure.

                                                        Parameters:
                                                        @@ -974,7 +974,7 @@

                                                        Submodules
                                                        -classmethod from_index_amount(matrix_pos, amt) → Self[source]
                                                        +classmethod from_index_amount(matrix_pos, amt) → Self[source]

                                                        Factory method for constructing a Deformation object from a matrix position and amount.

                                                        @@ -991,33 +991,33 @@

                                                        Submodules
                                                        -get_perturbed_indices(tol: float = 1e-08) → list[tuple[int, int]][source]
                                                        +get_perturbed_indices(tol: float = 1e-08) → list[tuple[int, int]][source]

                                                        Get indices of perturbed elements of the deformation gradient, i.e. those that differ from the identity.

                                                        -property green_lagrange_strain[source]
                                                        +property green_lagrange_strain[source]

                                                        Calculate the Euler-Lagrange strain from the deformation gradient.

                                                        -is_independent(tol: float = 1e-08)[source]
                                                        +is_independent(tol: float = 1e-08)[source]

                                                        Check to determine whether the deformation is independent.

                                                        -symbol = 'd'[source]
                                                        +symbol = 'd'[source]

                                                        -class DeformedStructureSet(structure: Structure, norm_strains: Sequence[float] = (-0.01, -0.005, 0.005, 0.01), shear_strains: Sequence[float] = (-0.06, -0.03, 0.03, 0.06), symmetry=False)[source]
                                                        +class DeformedStructureSet(structure: Structure, norm_strains: Sequence[float] = (-0.01, -0.005, 0.005, 0.01), shear_strains: Sequence[float] = (-0.06, -0.03, 0.03, 0.06), symmetry=False)[source]

                                                        Bases: Sequence

                                                        class that generates a set of independently deformed structures that can be used to calculate linear stress-strain response.

                                                        @@ -1039,7 +1039,7 @@

                                                        Submodules
                                                        -class Strain(strain_matrix)[source]
                                                        +class Strain(strain_matrix)[source]

                                                        Bases: SquareTensor

                                                        Subclass of SquareTensor that describes the Green-Lagrange strain tensor.

                                                        Create a Strain object. Note that the constructor uses __new__ @@ -1054,7 +1054,7 @@

                                                        Submodules
                                                        -classmethod from_deformation(deformation: ArrayLike) → Self[source]
                                                        +classmethod from_deformation(deformation: ArrayLike) → Self[source]

                                                        Factory method that returns a Strain object from a deformation gradient.

                                                        @@ -1066,7 +1066,7 @@

                                                        Submodules
                                                        -classmethod from_index_amount(idx: tuple | int, amount: float) → Self[source]
                                                        +classmethod from_index_amount(idx: tuple | int, amount: float) → Self[source]

                                                        Like Deformation.from_index_amount, except generates a strain from the zero 3x3 tensor or Voigt vector with the amount specified in the index location. Ensures @@ -1083,7 +1083,7 @@

                                                        Submodules
                                                        -get_deformation_matrix(shape: Literal['upper', 'lower', 'symmetric'] = 'upper')[source]
                                                        +get_deformation_matrix(shape: Literal['upper', 'lower', 'symmetric'] = 'upper')[source]

                                                        Get the deformation matrix.

                                                        Parameters:
                                                        @@ -1097,12 +1097,12 @@

                                                        Submodules
                                                        -symbol = 'e'[source]
                                                        +symbol = 'e'[source]

                                                        -property von_mises_strain[source]
                                                        +property von_mises_strain[source]

                                                        Equivalent strain to Von Mises Stress.

                                                        @@ -1110,7 +1110,7 @@

                                                        Submodules
                                                        -convert_strain_to_deformation(strain, shape: Literal['upper', 'lower', 'symmetric'])[source]
                                                        +convert_strain_to_deformation(strain, shape: Literal['upper', 'lower', 'symmetric'])[source]

                                                        This function converts a strain to a deformation gradient that will produce that strain. Supports three methods:

                                                        @@ -1133,7 +1133,7 @@

                                                        Submodules
                                                        -class Stress(stress_matrix)[source]
                                                        +class Stress(stress_matrix)[source]

                                                        Bases: SquareTensor

                                                        This class extends SquareTensor as a representation of the stress.

                                                        @@ -1148,7 +1148,7 @@

                                                        Submodules
                                                        -property dev_principal_invariants[source]
                                                        +property dev_principal_invariants[source]

                                                        The principal invariants of the deviatoric stress tensor, which is calculated by finding the coefficients of the characteristic polynomial of the stress tensor minus the identity times the mean @@ -1157,19 +1157,19 @@

                                                        Submodules
                                                        -property deviator_stress[source]
                                                        +property deviator_stress[source]

                                                        The deviatoric component of the stress.

                                                        -property mean_stress[source]
                                                        +property mean_stress[source]

                                                        The mean stress.

                                                        -piola_kirchoff_1(def_grad)[source]
                                                        +piola_kirchoff_1(def_grad)[source]

                                                        Calculates the first Piola-Kirchoff stress.

                                                        Parameters:
                                                        @@ -1180,7 +1180,7 @@

                                                        Submodules
                                                        -piola_kirchoff_2(def_grad)[source]
                                                        +piola_kirchoff_2(def_grad)[source]

                                                        Calculates the second Piola-Kirchoff stress.

                                                        Parameters:
                                                        @@ -1191,12 +1191,12 @@

                                                        Submodules
                                                        -symbol = 's'[source]
                                                        +symbol = 's'[source]

                                                        -property von_mises[source]
                                                        +property von_mises[source]

                                                        The von Mises stress.

                                                        diff --git a/docs/pymatgen.analysis.ferroelectricity.html b/docs/pymatgen.analysis.ferroelectricity.html index 1cea4bfb2b7..44e5e394be7 100644 --- a/docs/pymatgen.analysis.ferroelectricity.html +++ b/docs/pymatgen.analysis.ferroelectricity.html @@ -4,7 +4,7 @@ - pymatgen.analysis.ferroelectricity package — pymatgen 2024.8.9 documentation + pymatgen.analysis.ferroelectricity package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                                                        - 2024.8.9 + 2024.7.18
                                                        @@ -152,7 +152,7 @@

                                                        Submodules
                                                        -class EnergyTrend(energies)[source]
                                                        +class EnergyTrend(energies)[source]

                                                        Bases: object

                                                        Analyze the trend in energy across a distortion path.

                                                        @@ -162,25 +162,25 @@

                                                        Submodules
                                                        -endpoints_minima(slope_cutoff=0.005)[source]
                                                        +endpoints_minima(slope_cutoff=0.005)[source]

                                                        Test if spline endpoints are at minima for a given slope cutoff.

                                                        -max_spline_jump()[source]
                                                        +max_spline_jump()[source]

                                                        Get maximum difference between spline and energy trend.

                                                        -smoothness()[source]
                                                        +smoothness()[source]

                                                        Get rms average difference between spline and energy trend.

                                                        -spline()[source]
                                                        +spline()[source]

                                                        Fit spline to energy trend data.

                                                        @@ -188,7 +188,7 @@

                                                        Submodules
                                                        -class Polarization(p_elecs, p_ions, structures: Sequence[Structure], p_elecs_in_cartesian=True, p_ions_in_cartesian=False)[source]
                                                        +class Polarization(p_elecs, p_ions, structures: Sequence[Structure], p_elecs_in_cartesian=True, p_ions_in_cartesian=False)[source]

                                                        Bases: object

                                                        Recover the same branch polarization for a set of polarization calculations along the nonpolar - polar distortion path of a ferroelectric.

                                                        @@ -200,8 +200,8 @@

                                                        Submodules
                                                        -classmethod from_outcars_and_structures(outcars, structures, calc_ionic_from_zval=False) → Self[source]
                                                        +classmethod from_outcars_and_structures(outcars, structures, calc_ionic_from_zval=False) → Self[source]

                                                        Create Polarization object from list of Outcars and Structures in order of nonpolar to polar.

                                                        Note, we recommend calculating the ionic dipole moment using calc_ionic @@ -223,14 +223,14 @@

                                                        Submodules
                                                        -get_lattice_quanta(convert_to_muC_per_cm2=True, all_in_polar=True)[source]
                                                        +get_lattice_quanta(convert_to_muC_per_cm2=True, all_in_polar=True)[source]

                                                        Get the dipole / polarization quanta along a, b, and c for all structures.

                                                        -get_pelecs_and_pions(convert_to_muC_per_cm2=False)[source]
                                                        +get_pelecs_and_pions(convert_to_muC_per_cm2=False)[source]

                                                        Get the electronic and ionic dipole moments / polarizations.

                                                        convert_to_muC_per_cm2: Convert from electron * Angstroms to microCoulomb

                                                        per centimeter**2

                                                        @@ -240,20 +240,20 @@

                                                        Submodules
                                                        -get_polarization_change(convert_to_muC_per_cm2=True, all_in_polar=True)[source]
                                                        +get_polarization_change(convert_to_muC_per_cm2=True, all_in_polar=True)[source]

                                                        Get difference between nonpolar and polar same branch polarization.

                                                        -get_polarization_change_norm(convert_to_muC_per_cm2=True, all_in_polar=True)[source]
                                                        +get_polarization_change_norm(convert_to_muC_per_cm2=True, all_in_polar=True)[source]

                                                        Get magnitude of difference between nonpolar and polar same branch polarization.

                                                        -get_same_branch_polarization_data(convert_to_muC_per_cm2=True, all_in_polar=True)[source]
                                                        +get_same_branch_polarization_data(convert_to_muC_per_cm2=True, all_in_polar=True)[source]

                                                        Get same branch dipole moment (convert_to_muC_per_cm2=False) or polarization for given polarization data (convert_to_muC_per_cm2=True).

                                                        Polarization is a lattice vector, meaning it is only defined modulo the @@ -290,20 +290,20 @@

                                                        Submodules
                                                        -max_spline_jumps(convert_to_muC_per_cm2=True, all_in_polar=True)[source]
                                                        +max_spline_jumps(convert_to_muC_per_cm2=True, all_in_polar=True)[source]

                                                        Get maximum difference between spline and same branch polarization data.

                                                        -same_branch_splines(convert_to_muC_per_cm2=True, all_in_polar=True)[source]
                                                        +same_branch_splines(convert_to_muC_per_cm2=True, all_in_polar=True)[source]

                                                        Fit splines to same branch polarization. This is used to assess any jumps in the same branch polarization.

                                                        -smoothness(convert_to_muC_per_cm2=True, all_in_polar=True)[source]
                                                        +smoothness(convert_to_muC_per_cm2=True, all_in_polar=True)[source]

                                                        Get rms average difference between spline and same branch polarization data.

                                                        @@ -311,7 +311,7 @@

                                                        Submodules
                                                        -calc_ionic(site: PeriodicSite, structure: Structure, zval: float) → np.ndarray[source]
                                                        +calc_ionic(site: PeriodicSite, structure: Structure, zval: float) → np.ndarray[source]

                                                        Calculate the ionic dipole moment using ZVAL from pseudopotential.

                                                        site: PeriodicSite structure: Structure @@ -321,7 +321,7 @@

                                                        Submodules
                                                        -get_nearest_site(struct: Structure, coords: Sequence[float], site: PeriodicSite, r: float | None = None)[source]
                                                        +get_nearest_site(struct: Structure, coords: Sequence[float], site: PeriodicSite, r: float | None = None)[source]

                                                        Given coords and a site, find closet site to coords.

                                                        Parameters:
                                                        @@ -339,7 +339,7 @@

                                                        Submodules
                                                        -get_total_ionic_dipole(structure, zval_dict)[source]
                                                        +get_total_ionic_dipole(structure, zval_dict)[source]

                                                        Get the total ionic dipole moment for a structure.

                                                        structure: pymatgen Structure zval_dict: specie, zval dictionary pairs @@ -349,7 +349,7 @@

                                                        Submodules
                                                        -zval_dict_from_potcar(potcar) → dict[str, float][source]
                                                        +zval_dict_from_potcar(potcar) → dict[str, float][source]

                                                        Create zval_dictionary for calculating the ionic polarization from Potcar object.

                                                        potcar: Potcar object

                                                        diff --git a/docs/pymatgen.analysis.gb.html b/docs/pymatgen.analysis.gb.html index f72d43cfb5a..0aa5d28a00d 100644 --- a/docs/pymatgen.analysis.gb.html +++ b/docs/pymatgen.analysis.gb.html @@ -4,7 +4,7 @@ - pymatgen.analysis.gb package — pymatgen 2024.8.9 documentation + pymatgen.analysis.gb package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                                                        - 2024.8.9 + 2024.7.18
                                                        diff --git a/docs/pymatgen.analysis.html b/docs/pymatgen.analysis.html index 551c635ac79..49c5b552477 100644 --- a/docs/pymatgen.analysis.html +++ b/docs/pymatgen.analysis.html @@ -4,7 +4,7 @@ - pymatgen.analysis namespace — pymatgen 2024.8.9 documentation + pymatgen.analysis namespace — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                                                        - 2024.8.9 + 2024.7.18
                                                        @@ -2444,7 +2444,7 @@

                                                        Submodules
                                                        -class AdsorbateSiteFinder(slab: Slab, selective_dynamics: bool = False, height: float = 0.9, mi_vec: ArrayLike | None = None)[source]
                                                        +class AdsorbateSiteFinder(slab: Slab, selective_dynamics: bool = False, height: float = 0.9, mi_vec: ArrayLike | None = None)[source]

                                                        Bases: object

                                                        This class finds adsorbate sites on slabs and generates adsorbate structures according to user-defined criteria.

                                                        @@ -2492,7 +2492,7 @@

                                                        Submodules
                                                        -add_adsorbate(molecule: Molecule, ads_coord, repeat=None, translate=True, reorient=True)[source]
                                                        +add_adsorbate(molecule: Molecule, ads_coord, repeat=None, translate=True, reorient=True)[source]

                                                        Add an adsorbate at a particular coordinate. Adsorbate represented by a Molecule object and is translated to (0, 0, 0) if translate is True, or positioned relative to the input adsorbate coordinate if @@ -2515,7 +2515,7 @@

                                                        Submodules
                                                        -adsorb_both_surfaces(molecule, repeat=None, min_lw=5.0, translate=True, reorient=True, find_args=None)[source]
                                                        +adsorb_both_surfaces(molecule, repeat=None, min_lw=5.0, translate=True, reorient=True, find_args=None)[source]

                                                        Generate all adsorption structures for a given molecular adsorbate on both surfaces of a slab. This is useful for calculating surface energy where both surfaces need to be equivalent or @@ -2538,7 +2538,7 @@

                                                        Submodules
                                                        -classmethod assign_selective_dynamics(slab)[source]
                                                        +classmethod assign_selective_dynamics(slab)[source]

                                                        Helper function to assign selective dynamics site_properties based on surface, subsurface site properties.

                                                        @@ -2550,20 +2550,20 @@

                                                        Submodules
                                                        -assign_site_properties(slab: Slab, height=0.9)[source]
                                                        +assign_site_properties(slab: Slab, height=0.9)[source]

                                                        Assign site properties.

                                                        -classmethod ensemble_center(site_list, indices, cartesian=True)[source]
                                                        +classmethod ensemble_center(site_list, indices, cartesian=True)[source]

                                                        Find the center of an ensemble of sites selected from a list of sites. Helper method for the find_adsorption_sites algorithm.

                                                        Parameters:
                                                          -

                                                        • site_list (list of sites) – list of sites

                                                          • -

                                                        • indices (list of ints) – list of ints from which to select +

                                                        • site_list (list[Site]) – sites from which to select

                                                          • +

                                                        • indices (list[int]) – indices of sites from which to select sites from site list

                                                        • cartesian (bool) – whether to get average fractional or Cartesian coordinate

                                                          • @@ -2574,7 +2574,7 @@

                                                          Submodules
                                                          -find_adsorption_sites(distance=2.0, put_inside=True, symm_reduce=0.01, near_reduce=0.01, positions=('ontop', 'bridge', 'hollow'), no_obtuse_hollow=True)[source]
                                                          +find_adsorption_sites(distance=2.0, put_inside=True, symm_reduce=0.01, near_reduce=0.01, positions=('ontop', 'bridge', 'hollow'), no_obtuse_hollow=True)[source]

                                                          Find surface sites according to the above algorithm. Returns a list of corresponding Cartesian coordinates.

                                                          @@ -2604,7 +2604,7 @@

                                                          Submodules
                                                          -find_surface_sites_by_height(slab: Slab, height=0.9, xy_tol=0.05)[source]
                                                          +find_surface_sites_by_height(slab: Slab, height=0.9, xy_tol=0.05)[source]

                                                          Find surface sites by determining which sites are within a threshold value in height from the topmost site in a list of sites.

                                                          @@ -2627,7 +2627,7 @@

                                                          Submodules
                                                          -classmethod from_bulk_and_miller(structure, miller_index, min_slab_size=8.0, min_vacuum_size=10.0, max_normal_search=None, center_slab=True, selective_dynamics=False, undercoord_threshold=0.09) → Self[source]
                                                          +classmethod from_bulk_and_miller(structure, miller_index, min_slab_size=8.0, min_vacuum_size=10.0, max_normal_search=None, center_slab=True, selective_dynamics=False, undercoord_threshold=0.09) → Self[source]

                                                          Construct the adsorbate site finder from a bulk structure and a miller index, which allows the surface sites to be determined from the difference in bulk and slab coordination, as @@ -2655,7 +2655,7 @@

                                                          Submodules
                                                          -generate_adsorption_structures(molecule, repeat=None, min_lw=5.0, translate=True, reorient=True, find_args=None)[source]
                                                          +generate_adsorption_structures(molecule, repeat=None, min_lw=5.0, translate=True, reorient=True, find_args=None)[source]

                                                          Generate all adsorption structures for a given molecular adsorbate. Can take repeat argument or minimum length/width of precursor slab as an input.

                                                          @@ -2679,7 +2679,7 @@

                                                          Submodules
                                                          -generate_substitution_structures(atom, target_species=None, sub_both_sides=False, range_tol=0.01, dist_from_surf=0)[source]
                                                          +generate_substitution_structures(atom, target_species=None, sub_both_sides=False, range_tol=0.01, dist_from_surf=0)[source]

                                                          Perform substitution-type doping on the surface and returns all possible configurations where one dopant is substituted per surface. Can substitute one surface or both.

                                                          @@ -2689,7 +2689,7 @@

                                                          Submodules
                                                          -get_extended_surface_mesh(repeat=(5, 5, 1))[source]
                                                          +get_extended_surface_mesh(repeat=(5, 5, 1))[source]

                                                          Get an extended surface mesh for to use for adsorption site finding by constructing supercell of surface sites.

                                                          @@ -2713,7 +2713,7 @@

                                                          Submodules
                                                          -near_reduce(coords_set, threshold=0.0001)[source]
                                                          +near_reduce(coords_set, threshold=0.0001)[source]

                                                          Prune coordinate set for coordinates that are within threshold.

                                                          Parameters:
                                                          @@ -2727,19 +2727,19 @@

                                                          Submodules
                                                          -subsurface_sites()[source]
                                                          +subsurface_sites()[source]

                                                          Convenience method to return list of subsurface sites.

                                                          -property surface_sites[source]
                                                          +property surface_sites[source]

                                                          Convenience method to return a list of surface sites.

                                                          -symm_reduce(coords_set, threshold=1e-06)[source]
                                                          +symm_reduce(coords_set, threshold=1e-06)[source]

                                                          Reduce the set of adsorbate sites by finding removing symmetrically equivalent duplicates.

                                                          @@ -2757,20 +2757,20 @@

                                                          Submodules
                                                          -get_mi_vec(slab)[source]
                                                          +get_mi_vec(slab)[source]

                                                          Convenience function which returns the unit vector aligned with the miller index.

                                                          -get_rot(slab: Slab) → SymmOp[source]
                                                          +get_rot(slab: Slab) → SymmOp[source]

                                                          Get the transformation to rotate the z axis into the miller index.

                                                          -plot_slab(slab: Slab, ax: plt.Axes, scale=0.8, repeat=5, window=1.5, draw_unit_cell=True, decay=0.2, adsorption_sites=True, inverse=False)[source]
                                                          +plot_slab(slab: Slab, ax: plt.Axes, scale=0.8, repeat=5, window=1.5, draw_unit_cell=True, decay=0.2, adsorption_sites=True, inverse=False)[source]

                                                          Help visualize the slab in a 2-D plot, for convenient viewing of output of AdsorbateSiteFinder.

                                                          Parameters:
                                                          @@ -2791,13 +2791,13 @@

                                                          Submodules
                                                          -put_coord_inside(lattice, cart_coordinate)[source]
                                                          +put_coord_inside(lattice, cart_coordinate)[source]

                                                          Convert a Cartesian coordinate such that it is inside the unit cell.

                                                          -reorient_z(structure)[source]
                                                          +reorient_z(structure)[source]

                                                          Reorient a structure such that the z axis is concurrent with the normal to the A-B plane.

                                                          @@ -2808,7 +2808,7 @@

                                                          Submodules
                                                          -class BondDissociationEnergies(molecule_entry: dict[str, str | dict[str, str | int]], fragment_entries: list[dict[str, str | dict[str, str | int]]], allow_additional_charge_separation: bool = False, multibreak: bool = False)[source]
                                                          +class BondDissociationEnergies(molecule_entry: dict[str, str | dict[str, str | int]], fragment_entries: list[dict[str, str | dict[str, str | int]]], allow_additional_charge_separation: bool = False, multibreak: bool = False)[source]

                                                          Bases: MSONable

                                                          Standard constructor for bond dissociation energies. All bonds in the principle molecule are looped through and their dissociation energies are calculated given the energies of the resulting @@ -2833,7 +2833,7 @@

                                                          Submodules
                                                          -build_new_entry(frags: list, bonds: list) → list[source]
                                                          +build_new_entry(frags: list, bonds: list) → list[source]

                                                          Build a new entry for bond dissociation that will be returned to the user.

                                                          Parameters:
                                                          @@ -2853,7 +2853,7 @@

                                                          Submodules
                                                          -filter_fragment_entries(fragment_entries: list) → None[source]
                                                          +filter_fragment_entries(fragment_entries: list) → None[source]

                                                          Filter the fragment entries.

                                                          Parameters:
                                                          @@ -2864,7 +2864,7 @@

                                                          Submodules
                                                          -fragment_and_process(bonds)[source]
                                                          +fragment_and_process(bonds)[source]

                                                          Fragment and process bonds.

                                                          Parameters:
                                                          @@ -2875,7 +2875,7 @@

                                                          Submodules
                                                          -search_fragment_entries(frag) → list[source]
                                                          +search_fragment_entries(frag) → list[source]

                                                          Search all fragment entries for those isomorphic to the given fragment. We distinguish between entries where both initial and final MoleculeGraphs are isomorphic to the given fragment (entries) vs those where only the initial MoleculeGraph is isomorphic to the given @@ -2895,7 +2895,7 @@

                                                          Submodules
                                                          -class BVAnalyzer(symm_tol=0.1, max_radius=4, max_permutations=100000, distance_scale_factor=1.015, charge_neutrality_tolerance=1e-05, forbidden_species=None)[source]
                                                          +class BVAnalyzer(symm_tol=0.1, max_radius=4, max_permutations=100000, distance_scale_factor=1.015, charge_neutrality_tolerance=1e-05, forbidden_species=None)[source]

                                                          Bases: object

                                                          This class implements a maximum a posteriori (MAP) estimation method to determine oxidation states in a structure. The algorithm is as follows: @@ -2935,12 +2935,12 @@

                                                          Submodules
                                                          -CHARGE_NEUTRALITY_TOLERANCE = 1e-05[source]
                                                          +CHARGE_NEUTRALITY_TOLERANCE = 1e-05[source]

                                                          -get_oxi_state_decorated_structure(structure: Structure) → Structure[source]
                                                          +get_oxi_state_decorated_structure(structure: Structure) → Structure[source]

                                                          Get an oxidation state decorated structure. This currently works only for ordered structures only.

                                                          @@ -2961,7 +2961,7 @@

                                                          Submodules
                                                          -get_valences(structure: Structure)[source]
                                                          +get_valences(structure: Structure)[source]

                                                          Get a list of valences for each site in the structure.

                                                          Parameters:
                                                          @@ -2983,11 +2983,11 @@

                                                          Submodules
                                                          -add_oxidation_state_by_site_fraction(structure, oxidation_states)[source]
                                                          +add_oxidation_state_by_site_fraction(structure: Structure, oxidation_states: list[list[int]]) → Structure[source]

                                                          Add oxidation states to a structure by fractional site.

                                                          Parameters:
                                                          -

                                                          oxidation_states (list) – List of list of oxidation states for each +

                                                          oxidation_states (list[list[int]]) – List of list of oxidation states for each site fraction for each site. e.g. [[2, 4], [3], [-2], [-2], [-2]]

                                                          @@ -2996,7 +2996,7 @@

                                                          Submodules
                                                          -calculate_bv_sum(site, nn_list, scale_factor=1.0)[source]
                                                          +calculate_bv_sum(site, nn_list, scale_factor=1.0)[source]

                                                          Calculate the BV sum of a site.

                                                          Parameters:
                                                          @@ -3014,7 +3014,7 @@

                                                          Submodules
                                                          -calculate_bv_sum_unordered(site, nn_list, scale_factor=1)[source]
                                                          +calculate_bv_sum_unordered(site, nn_list, scale_factor=1)[source]

                                                          Calculate the BV sum of a site for unordered structures.

                                                          Parameters:
                                                          @@ -3032,7 +3032,7 @@

                                                          Submodules
                                                          -get_z_ordered_elmap(comp)[source]
                                                          +get_z_ordered_elmap(comp)[source]

                                                          Arbitrary ordered element map on the elements/species of a composition of a given site in an unordered structure. Returns a list of tuples ( element_or_specie: occupation) in the arbitrary order.

                                                          @@ -3068,7 +3068,7 @@

                                                          Submodules
                                                          -class ChemicalPotentialDiagram(entries: list[PDEntry], limits: dict[Element, tuple[float, float]] | None = None, default_min_limit: float = -50.0, formal_chempots: bool = True)[source]
                                                          +class ChemicalPotentialDiagram(entries: list[PDEntry], limits: dict[Element, tuple[float, float]] | None = None, default_min_limit: float = -50.0, formal_chempots: bool = True)[source]

                                                          Bases: MSONable

                                                          The chemical potential diagram is the mathematical dual to the compositional phase diagram. To create the diagram, convex minimization is @@ -3106,37 +3106,37 @@

                                                          Submodules
                                                          -property border_hyperplanes: ndarray[source]
                                                          +property border_hyperplanes: ndarray[source]

                                                          Bordering hyperplanes.

                                                          -property chemical_system: str[source]
                                                          +property chemical_system: str[source]

                                                          The chemical system (A-B-C-…) of diagram object.

                                                          -property domains: dict[str, ndarray][source]
                                                          +property domains: dict[str, ndarray][source]

                                                          Mapping of formulas to array of domain boundary points.

                                                          -property el_refs: dict[Element, PDEntry][source]
                                                          +property el_refs: dict[Element, PDEntry][source]

                                                          A dictionary of elements and reference entries.

                                                          -property entry_dict: dict[str, ComputedEntry][source]
                                                          +property entry_dict: dict[str, ComputedEntry][source]

                                                          Mapping between reduced formula and ComputedEntry.

                                                          -get_plot(elements: list[Element | str] | None = None, label_stable: bool | None = True, formulas_to_draw: list[str] | None = None, draw_formula_meshes: bool | None = True, draw_formula_lines: bool | None = True, formula_colors: list[str] = ['rgb(27,158,119)', 'rgb(217,95,2)', 'rgb(117,112,179)', 'rgb(231,41,138)', 'rgb(102,166,30)', 'rgb(230,171,2)', 'rgb(166,118,29)', 'rgb(102,102,102)'], element_padding: float | None = 1.0) → Figure[source]
                                                          +get_plot(elements: list[Element | str] | None = None, label_stable: bool | None = True, formulas_to_draw: list[str] | None = None, draw_formula_meshes: bool | None = True, draw_formula_lines: bool | None = True, formula_colors: list[str] = ['rgb(27,158,119)', 'rgb(217,95,2)', 'rgb(117,112,179)', 'rgb(231,41,138)', 'rgb(102,166,30)', 'rgb(230,171,2)', 'rgb(166,118,29)', 'rgb(102,102,102)'], element_padding: float | None = 1.0) → Figure[source]

                                                          Plot the 2-dimensional or 3-dimensional chemical potential diagram using an interactive Plotly interface.

                                                          Elemental axes can be specified; if none provided, will automatically default @@ -3175,19 +3175,19 @@

                                                          Submodules
                                                          -property hyperplane_entries: list[PDEntry][source]
                                                          +property hyperplane_entries: list[PDEntry][source]

                                                          List of entries corresponding to hyperplanes.

                                                          -property hyperplanes: ndarray[source]
                                                          +property hyperplanes: ndarray[source]

                                                          Array of hyperplane data.

                                                          -property lims: ndarray[source]
                                                          +property lims: ndarray[source]

                                                          Array of limits used in constructing hyperplanes.

                                                          @@ -3195,7 +3195,7 @@

                                                          Submodules
                                                          -get_2d_orthonormal_vector(line_pts: ndarray) → ndarray[source]
                                                          +get_2d_orthonormal_vector(line_pts: ndarray) → ndarray[source]

                                                          Calculates a vector that is orthonormal to a line given by a set of points. Used for determining the location of an annotation on a 2-d chemical potential diagram.

                                                          @@ -3214,7 +3214,7 @@

                                                          Submodules
                                                          -get_centroid_2d(vertices: ndarray) → ndarray[source]
                                                          +get_centroid_2d(vertices: ndarray) → ndarray[source]

                                                          A bare-bones implementation of the formula for calculating the centroid of a 2D polygon. Useful for calculating the location of an annotation on a chemical potential domain within a 3D chemical potential diagram.

                                                          @@ -3228,14 +3228,14 @@

                                                          Submodules

                                                          Giving 2-d centroid coordinates.

                                                          Return type:
                                                          -

                                                          np.array

                                                          +

                                                          np.ndarray

                                                          -simple_pca(data: ndarray, k: int = 2) → tuple[ndarray, ndarray, ndarray][source]
                                                          +simple_pca(data: ndarray, k: int = 2) → tuple[ndarray, ndarray, ndarray][source]

                                                          A bare-bones implementation of principal component analysis (PCA) used in the ChemicalPotentialDiagram class for plotting.

                                                          @@ -3264,7 +3264,7 @@

                                                          Submodules
                                                          -class CostAnalyzer(costdb: CostDB)[source]
                                                          +class CostAnalyzer(costdb: CostDB)[source]

                                                          Bases: object

                                                          Given a CostDB, figures out the minimum cost solutions via convex hull.

                                                          @@ -3274,7 +3274,7 @@

                                                          Submodules
                                                          -get_cost_per_kg(comp)[source]
                                                          +get_cost_per_kg(comp)[source]

                                                          Get best estimate of minimum cost/kg based on known data.

                                                          Parameters:
                                                          @@ -3291,7 +3291,7 @@

                                                          Submodules
                                                          -get_cost_per_mol(comp: CompositionLike) → float[source]
                                                          +get_cost_per_mol(comp: CompositionLike) → float[source]

                                                          Get best estimate of minimum cost/mol based on known data.

                                                          Parameters:
                                                          @@ -3308,7 +3308,7 @@

                                                          Submodules
                                                          -get_lowest_decomposition(composition)[source]
                                                          +get_lowest_decomposition(composition)[source]

                                                          Get the decomposition leading to lowest cost.

                                                          Parameters:
                                                          @@ -3327,13 +3327,13 @@

                                                          Submodules
                                                          -class CostDB[source]
                                                          +class CostDB[source]

                                                          Bases: ABC

                                                          Abstract class for representing a Cost database. Can be extended, e.g. for file-based or REST-based databases.

                                                          -abstract get_entries(chemsys)[source]
                                                          +abstract get_entries(chemsys)[source]

                                                          For a given chemical system, return an array of CostEntries.

                                                          Parameters:
                                                          @@ -3349,7 +3349,7 @@

                                                          Submodules
                                                          -class CostDBCSV(filename)[source]
                                                          +class CostDBCSV(filename)[source]

                                                          Bases: CostDB

                                                          Read a CSV file to get costs. Format is formula,cost_per_kg,name,BibTeX.

                                                          @@ -3359,7 +3359,7 @@

                                                          Submodules
                                                          -get_entries(chemsys)[source]
                                                          +get_entries(chemsys)[source]

                                                          For a given chemical system, return an array of CostEntries.

                                                          Parameters:
                                                          @@ -3375,7 +3375,7 @@

                                                          Submodules
                                                          -class CostEntry(composition, cost, name, reference)[source]
                                                          +class CostEntry(composition, cost, name, reference)[source]

                                                          Bases: PDEntry

                                                          Extends PDEntry to include a BibTeX reference and include language about cost.

                                                          @@ -3419,7 +3419,7 @@

                                                          Submodules
                                                          -calculate_dimensionality_of_site(bonded_structure, site_index, inc_vertices=False)[source]
                                                          +calculate_dimensionality_of_site(bonded_structure, site_index, inc_vertices=False)[source]

                                                          Calculate the dimensionality of the component containing the given site.

                                                          Implements directly the modified breadth-first-search algorithm described in Algorithm 1 of:

                                                          @@ -3454,7 +3454,7 @@

                                                          Submodules
                                                          -find_clusters(struct, connected_matrix)[source]
                                                          +find_clusters(struct, connected_matrix)[source]

                                                          Find bonded clusters of atoms in the structure with periodic boundary conditions.

                                                          If there are atoms that are not bonded to anything, returns [0,1,0]. (For @@ -3483,7 +3483,7 @@

                                                          Submodules
                                                          -find_connected_atoms(struct, tolerance=0.45, ldict=None)[source]
                                                          +find_connected_atoms(struct, tolerance=0.45, ldict=None)[source]

                                                          Find bonded atoms and returns a adjacency matrix of bonded atoms.

                                                          Author: “Gowoon Cheon” Email: “gcheon@stanford.edu”

                                                          @@ -3515,7 +3515,7 @@

                                                          Submodules
                                                          -get_dimensionality_cheon(structure_raw, tolerance=0.45, ldict=None, standardize=True, larger_cell=False)[source]
                                                          +get_dimensionality_cheon(structure_raw, tolerance=0.45, ldict=None, standardize=True, larger_cell=False)[source]

                                                          Algorithm for finding the dimensions of connected subunits in a structure. This method finds the dimensionality of the material even when the material is not layered along low-index planes, or does not have flat @@ -3561,7 +3561,7 @@

                                                          Submodules
                                                          -get_dimensionality_gorai(structure, max_hkl=2, el_radius_updates=None, min_slab_size=5, min_vacuum_size=5, standardize=True, bonds=None)[source]
                                                          +get_dimensionality_gorai(structure, max_hkl=2, el_radius_updates=None, min_slab_size=5, min_vacuum_size=5, standardize=True, bonds=None)[source]

                                                          This method returns whether a structure is 3D, 2D (layered), or 1D (linear chains or molecules) according to the algorithm published in Gorai, P., Toberer, E. & Stevanovic, V. Computational Identification of Promising @@ -3604,7 +3604,7 @@

                                                          Submodules
                                                          -get_dimensionality_larsen(bonded_structure)[source]
                                                          +get_dimensionality_larsen(bonded_structure)[source]

                                                          Gets the dimensionality of a bonded structure.

                                                          The dimensionality of the structure is the highest dimensionality of all structure components. This method is very robust and can handle @@ -3636,7 +3636,7 @@

                                                          Submodules
                                                          -get_structure_components(bonded_structure, inc_orientation=False, inc_site_ids=False, inc_molecule_graph=False)[source]
                                                          +get_structure_components(bonded_structure, inc_orientation=False, inc_site_ids=False, inc_molecule_graph=False)[source]

                                                          Gets information on the components in a bonded structure.

                                                          Correctly determines the dimensionality of all structures, regardless of structure type or improper connections due to periodic boundary conditions.

                                                          @@ -3706,7 +3706,7 @@

                                                          Submodules
                                                          -zero_d_graph_to_molecule_graph(bonded_structure, graph)[source]
                                                          +zero_d_graph_to_molecule_graph(bonded_structure, graph)[source]

                                                          Converts a zero-dimensional networkx Graph object into a MoleculeGraph.

                                                          Implements a similar breadth-first search to that in calculate_dimensionality_of_site().

                                                          @@ -3735,7 +3735,7 @@

                                                          Submodules
                                                          -get_warren_cowley_parameters(structure: Structure, r: float, dr: float) → dict[tuple, float][source]
                                                          +get_warren_cowley_parameters(structure: Structure, r: float, dr: float) → dict[tuple, float][source]

                                                          Warren-Crowley parameters.

                                                          Parameters:
                                                          @@ -3762,12 +3762,12 @@

                                                          Submodules
                                                          -class EnergyModel[source]
                                                          +class EnergyModel[source]

                                                          Bases: MSONable, ABC

                                                          Abstract structure filter class.

                                                          -classmethod from_dict(dct: dict) → Self[source]
                                                          +classmethod from_dict(dct: dict) → Self[source]
                                                          Parameters:

                                                          dct (dict) – Dict representation.

                                                          @@ -3780,7 +3780,7 @@

                                                          Submodules
                                                          -abstract get_energy(structure) → float[source]
                                                          +abstract get_energy(structure) → float[source]
                                                          Parameters:

                                                          structure – Structure.

                                                          @@ -3795,7 +3795,7 @@

                                                          Submodules
                                                          -class EwaldElectrostaticModel(real_space_cut=None, recip_space_cut=None, eta=None, acc_factor=8.0)[source]
                                                          +class EwaldElectrostaticModel(real_space_cut=None, recip_space_cut=None, eta=None, acc_factor=8.0)[source]

                                                          Bases: EnergyModel

                                                          Wrapper around EwaldSum to calculate the electrostatic energy.

                                                          Initialize the model. Args have the same definitions as in @@ -3819,13 +3819,13 @@

                                                          Submodules
                                                          -as_dict()[source]
                                                          +as_dict()[source]

                                                          MSONable dict.

                                                          -get_energy(structure: Structure)[source]
                                                          +get_energy(structure: Structure)[source]
                                                          Parameters:

                                                          structure – Structure.

                                                          @@ -3840,7 +3840,7 @@

                                                          Submodules
                                                          -class IsingModel(j, max_radius)[source]
                                                          +class IsingModel(j, max_radius)[source]

                                                          Bases: EnergyModel

                                                          A very simple Ising model, with r^2 decay.

                                                          @@ -3853,13 +3853,13 @@

                                                          Submodules
                                                          -as_dict()[source]
                                                          +as_dict()[source]

                                                          MSONable dict.

                                                          -get_energy(structure: Structure)[source]
                                                          +get_energy(structure: Structure)[source]
                                                          Parameters:

                                                          structure – Structure.

                                                          @@ -3874,20 +3874,20 @@

                                                          Submodules
                                                          -class NsitesModel[source]
                                                          +class NsitesModel[source]

                                                          Bases: EnergyModel

                                                          Sets the energy to the number of sites. More sites => higher “energy”. Used to rank structures from smallest number of sites to largest number of sites after enumeration.

                                                          -as_dict()[source]
                                                          +as_dict()[source]

                                                          MSONable dict.

                                                          -get_energy(structure: Structure)[source]
                                                          +get_energy(structure: Structure)[source]
                                                          Parameters:

                                                          structure – Structure.

                                                          @@ -3902,7 +3902,7 @@

                                                          Submodules
                                                          -class SymmetryModel(symprec: float = 0.1, angle_tolerance=5)[source]
                                                          +class SymmetryModel(symprec: float = 0.1, angle_tolerance=5)[source]

                                                          Bases: EnergyModel

                                                          Sets the energy to the negative of the spacegroup number. Higher symmetry => lower “energy”.

                                                          @@ -3917,13 +3917,13 @@

                                                          Submodules
                                                          -as_dict()[source]
                                                          +as_dict()[source]

                                                          MSONable dict.

                                                          -get_energy(structure: Structure)[source]
                                                          +get_energy(structure: Structure)[source]
                                                          Parameters:

                                                          structure – Structure.

                                                          @@ -3944,7 +3944,7 @@

                                                          Submodules
                                                          -class Birch(volumes, energies)[source]
                                                          +class Birch(volumes, energies)[source]

                                                          Bases: EOSBase

                                                          Birch EOS.

                                                          @@ -3959,7 +3959,7 @@

                                                          Submodules
                                                          -class BirchMurnaghan(volumes, energies)[source]
                                                          +class BirchMurnaghan(volumes, energies)[source]

                                                          Bases: EOSBase

                                                          BirchMurnaghan EOS.

                                                          @@ -3974,7 +3974,7 @@

                                                          Submodules
                                                          -class DeltaFactor(volumes, energies)[source]
                                                          +class DeltaFactor(volumes, energies)[source]

                                                          Bases: PolynomialEOS

                                                          Fitting a polynomial EOS using delta factor.

                                                          @@ -3987,7 +3987,7 @@

                                                          Submodules
                                                          -fit(order=3)[source]
                                                          +fit(order=3)[source]

                                                          Overridden since this eos works with volume**(2/3) instead of volume.

                                                          @@ -3995,7 +3995,7 @@

                                                          Submodules
                                                          -class EOS(eos_name='murnaghan')[source]
                                                          +class EOS(eos_name='murnaghan')[source]

                                                          Bases: object

                                                          Convenient wrapper. Retained in its original state to ensure backward compatibility.

                                                          @@ -4026,12 +4026,12 @@

                                                          Submodules
                                                          -MODELS: ClassVar = {'birch': <class 'pymatgen.analysis.eos.Birch'>, 'birch_murnaghan': <class 'pymatgen.analysis.eos.BirchMurnaghan'>, 'deltafactor': <class 'pymatgen.analysis.eos.DeltaFactor'>, 'murnaghan': <class 'pymatgen.analysis.eos.Murnaghan'>, 'numerical_eos': <class 'pymatgen.analysis.eos.NumericalEOS'>, 'pourier_tarantola': <class 'pymatgen.analysis.eos.PourierTarantola'>, 'vinet': <class 'pymatgen.analysis.eos.Vinet'>}[source]
                                                          +MODELS: ClassVar = {'birch': <class 'pymatgen.analysis.eos.Birch'>, 'birch_murnaghan': <class 'pymatgen.analysis.eos.BirchMurnaghan'>, 'deltafactor': <class 'pymatgen.analysis.eos.DeltaFactor'>, 'murnaghan': <class 'pymatgen.analysis.eos.Murnaghan'>, 'numerical_eos': <class 'pymatgen.analysis.eos.NumericalEOS'>, 'pourier_tarantola': <class 'pymatgen.analysis.eos.PourierTarantola'>, 'vinet': <class 'pymatgen.analysis.eos.Vinet'>}[source]

                                                          -fit(volumes, energies)[source]
                                                          +fit(volumes, energies)[source]

                                                          Fit energies as function of volumes.

                                                          Parameters:
                                                          @@ -4053,7 +4053,7 @@

                                                          Submodules
                                                          -class EOSBase(volumes, energies)[source]
                                                          +class EOSBase(volumes, energies)[source]

                                                          Bases: ABC

                                                          Abstract class that must be subclassed by all equation of state implementations.

                                                          @@ -4067,38 +4067,38 @@

                                                          Submodules
                                                          -property b0: float[source]
                                                          +property b0: float[source]

                                                          The bulk modulus in units of energy/unit of volume^3.

                                                          -property b0_GPa: FloatWithUnit[source]
                                                          +property b0_GPa: FloatWithUnit[source]

                                                          The bulk modulus in GPa. This assumes the energy and volumes are in eV and Ang^3.

                                                          -property b1[source]
                                                          +property b1[source]

                                                          The derivative of bulk modulus w.r.t. pressure(dimensionless).

                                                          -property e0: float[source]
                                                          +property e0: float[source]

                                                          The min energy.

                                                          -fit()[source]
                                                          +fit()[source]

                                                          Do the fitting. Does least square fitting. If you want to use custom fitting, must override this.

                                                          -func(volume)[source]
                                                          +func(volume)[source]

                                                          The equation of state function with the parameters other than volume set to the ones obtained from fitting.

                                                          @@ -4113,7 +4113,7 @@

                                                          Submodules
                                                          -plot(width=8, height=None, ax: plt.Axes = None, dpi=None, **kwargs)[source]
                                                          +plot(width=8, height=None, ax: plt.Axes = None, dpi=None, **kwargs)[source]

                                                          Plot the equation of state.

                                                          Parameters:
                                                          @@ -4139,7 +4139,7 @@

                                                          Submodules
                                                          -plot_ax(ax: plt.Axes = None, fontsize=12, **kwargs)[source]
                                                          +plot_ax(ax: plt.Axes = None, fontsize=12, **kwargs)[source]

                                                          Plot the equation of state on axis ax.

                                                          Parameters:
                                                          @@ -4199,13 +4199,13 @@

                                                          Submodules
                                                          -property results[source]
                                                          +property results[source]

                                                          A summary dict.

                                                          -property v0[source]
                                                          +property v0[source]

                                                          The minimum or the reference volume in Ang^3.

                                                          @@ -4213,14 +4213,14 @@

                                                          Submodules
                                                          -exception EOSError[source]
                                                          +exception EOSError[source]

                                                          Bases: Exception

                                                          Error class for EOS fitting.

                                                          -class Murnaghan(volumes, energies)[source]
                                                          +class Murnaghan(volumes, energies)[source]

                                                          Bases: EOSBase

                                                          Murnaghan EOS.

                                                          @@ -4235,7 +4235,7 @@

                                                          Submodules
                                                          -class NumericalEOS(volumes, energies)[source]
                                                          +class NumericalEOS(volumes, energies)[source]

                                                          Bases: PolynomialEOS

                                                          A numerical EOS.

                                                          @@ -4248,7 +4248,7 @@

                                                          Submodules
                                                          -fit(min_ndata_factor=3, max_poly_order_factor=5, min_poly_order=2)[source]
                                                          +fit(min_ndata_factor=3, max_poly_order_factor=5, min_poly_order=2)[source]

                                                          Fit the input data to the ‘numerical eos’, the equation of state employed in the quasiharmonic Debye model described in the paper: 10.1103/PhysRevB.90.174107.

                                                          @@ -4274,7 +4274,7 @@

                                                          Submodules
                                                          -class PolynomialEOS(volumes, energies)[source]
                                                          +class PolynomialEOS(volumes, energies)[source]

                                                          Bases: EOSBase

                                                          Derives from EOSBase. Polynomial based equations of states must subclass this.

                                                          @@ -4288,7 +4288,7 @@

                                                          Submodules
                                                          -fit(order)[source]
                                                          +fit(order)[source]

                                                          Do polynomial fitting and set the parameters. Uses numpy polyfit.

                                                          Parameters:
                                                          @@ -4301,7 +4301,7 @@

                                                          Submodules
                                                          -class PourierTarantola(volumes, energies)[source]
                                                          +class PourierTarantola(volumes, energies)[source]

                                                          Bases: EOSBase

                                                          Pourier-Tarantola EOS.

                                                          @@ -4316,7 +4316,7 @@

                                                          Submodules
                                                          -class Vinet(volumes, energies)[source]
                                                          +class Vinet(volumes, energies)[source]

                                                          Bases: EOSBase

                                                          Vinet EOS.

                                                          @@ -4335,7 +4335,7 @@

                                                          Submodules
                                                          -class EwaldMinimizer(matrix, m_list, num_to_return=1, algo=0)[source]
                                                          +class EwaldMinimizer(matrix, m_list, num_to_return=1, algo=0)[source]

                                                          Bases: object

                                                          This class determines the manipulations that will minimize an Ewald matrix, given a list of possible manipulations. This class does not perform the @@ -4370,34 +4370,34 @@

                                                          Submodules
                                                          -ALGO_BEST_FIRST = 2[source]
                                                          +ALGO_BEST_FIRST = 2[source]

                                                          -ALGO_COMPLETE = 1[source]
                                                          +ALGO_COMPLETE = 1[source]
                                                          -ALGO_FAST = 0[source]
                                                          +ALGO_FAST = 0[source]
                                                          -ALGO_TIME_LIMIT = 3[source]
                                                          +ALGO_TIME_LIMIT = 3[source]
                                                          -add_m_list(matrix_sum, m_list)[source]
                                                          +add_m_list(matrix_sum, m_list)[source]

                                                          Add an m_list to the output_lists and updates the current minimum if the list is full.

                                                          -best_case(matrix, m_list, indices_left)[source]
                                                          +best_case(matrix, m_list, indices_left)[source]

                                                          Compute a best case given a matrix and manipulation list.

                                                          Parameters:
                                                          @@ -4415,33 +4415,33 @@

                                                          Submodules
                                                          -property best_m_list[source]
                                                          +property best_m_list[source]

                                                          The best manipulation list found.

                                                          -classmethod get_next_index(matrix, manipulation, indices_left)[source]
                                                          +classmethod get_next_index(matrix, manipulation, indices_left)[source]

                                                          Get an index that should have the most negative effect on the matrix sum.

                                                          -minimize_matrix()[source]
                                                          +minimize_matrix()[source]

                                                          Get the permutations that produce the lowest Ewald sum calls recursive function to iterate through permutations.

                                                          -property minimized_sum[source]
                                                          +property minimized_sum[source]

                                                          The minimized Ewald sum.

                                                          -property output_lists[source]
                                                          +property output_lists[source]

                                                          Output lists.

                                                          @@ -4449,7 +4449,7 @@

                                                          Submodules
                                                          -class EwaldSummation(structure, real_space_cut=None, recip_space_cut=None, eta=None, acc_factor=12.0, w=0.7071067811865475, compute_forces=False)[source]
                                                          +class EwaldSummation(structure, real_space_cut=None, recip_space_cut=None, eta=None, acc_factor=12.0, w=0.7071067811865475, compute_forces=False)[source]

                                                          Bases: MSONable

                                                          Calculates the electrostatic energy of a periodic array of charges using the Ewald technique.

                                                          @@ -4497,12 +4497,12 @@

                                                          Submodules
                                                          -CONV_FACT = 14.39964547842567[source]
                                                          +CONV_FACT = 14.39964547842567[source]

                                                          -as_dict(verbosity: int = 0) → dict[source]
                                                          +as_dict(verbosity: int = 0) → dict[source]

                                                          JSON-serialization dict representation of EwaldSummation.

                                                          Parameters:
                                                          @@ -4514,13 +4514,13 @@

                                                          Submodules
                                                          -compute_partial_energy(removed_indices)[source]
                                                          +compute_partial_energy(removed_indices)[source]

                                                          Get total Ewald energy for certain sites being removed, i.e. zeroed out.

                                                          -compute_sub_structure(sub_structure, tol: float = 0.001)[source]
                                                          +compute_sub_structure(sub_structure, tol: float = 0.001)[source]

                                                          Get total Ewald energy for an sub structure in the same lattice. The sub_structure must be a subset of the original structure, with possible different charges.

                                                          @@ -4539,19 +4539,19 @@

                                                          Submodules
                                                          -property eta[source]
                                                          +property eta[source]

                                                          Eta value used in Ewald summation.

                                                          -property forces[source]
                                                          +property forces[source]

                                                          The forces on each site as a Nx3 matrix. Each row corresponds to a site.

                                                          -classmethod from_dict(dct: dict[str, Any], fmt: str | None = None, **kwargs) → Self[source]
                                                          +classmethod from_dict(dct: dict[str, Any], fmt: str | None = None, **kwargs) → Self[source]

                                                          Create an EwaldSummation instance from JSON-serialized dictionary.

                                                          Parameters:
                                                          @@ -4571,7 +4571,7 @@

                                                          Submodules
                                                          -get_site_energy(site_index)[source]
                                                          +get_site_energy(site_index)[source]

                                                          Compute the energy for a single site in the structure.

                                                          Parameters:
                                                          @@ -4588,39 +4588,39 @@

                                                          Submodules
                                                          -property point_energy[source]
                                                          +property point_energy[source]

                                                          The point energy.

                                                          -property point_energy_matrix[source]
                                                          +property point_energy_matrix[source]

                                                          The point space matrix. A diagonal matrix with the point terms for each site in the diagonal elements.

                                                          -property real_space_energy[source]
                                                          +property real_space_energy[source]

                                                          The real space energy.

                                                          -property real_space_energy_matrix[source]
                                                          +property real_space_energy_matrix[source]

                                                          The real space energy matrix. Each matrix element (i, j) corresponds to the interaction energy between site i and site j in real space.

                                                          -property reciprocal_space_energy[source]
                                                          +property reciprocal_space_energy[source]

                                                          The reciprocal space energy.

                                                          -property reciprocal_space_energy_matrix[source]
                                                          +property reciprocal_space_energy_matrix[source]

                                                          The reciprocal space energy matrix. Each matrix element (i, j) corresponds to the interaction energy between site i and site j in reciprocal space.

                                                          @@ -4628,13 +4628,13 @@

                                                          Submodules
                                                          -property total_energy[source]
                                                          +property total_energy[source]

                                                          The total energy.

                                                          -property total_energy_matrix[source]
                                                          +property total_energy_matrix[source]

                                                          The total energy matrix. Each matrix element (i, j) corresponds to the total interaction energy between site i and site j.

                                                          Note that this does not include the charged-cell energy, which is only important @@ -4645,7 +4645,7 @@

                                                          Submodules
                                                          -compute_average_oxidation_state(site)[source]
                                                          +compute_average_oxidation_state(site)[source]

                                                          Calculates the average oxidation state of a site.

                                                          Parameters:
                                                          @@ -4663,12 +4663,12 @@

                                                          Submodules
                                                          -class ExcitationSpectrum(x, y)[source]
                                                          +class ExcitationSpectrum(x, y)[source]

                                                          Bases: Spectrum

                                                          Basic excitation spectrum object.

                                                          -x[source]
                                                          +x[source]

                                                          The sequence of energies.

                                                          Type:
                                                          @@ -4679,7 +4679,7 @@

                                                          Submodules
                                                          -y[source]
                                                          +y[source]

                                                          The sequence of mu(E).

                                                          Type:
                                                          @@ -4698,12 +4698,12 @@

                                                          Submodules
                                                          -XLABEL = 'Energy (eV)'[source]
                                                          +XLABEL = 'Energy (eV)'[source]

                                                          -YLABEL = 'Intensity'[source]
                                                          +YLABEL = 'Intensity'[source]

                                                          @@ -4714,7 +4714,7 @@

                                                          Submodules
                                                          -class Fragmenter(molecule: Molecule, edges: list | None = None, depth: int = 1, open_rings: bool = False, use_metal_edge_extender: bool = False, opt_steps: int = 10000, prev_unique_frag_dict: dict | None = None, assume_previous_thoroughness: bool = True)[source]
                                                          +class Fragmenter(molecule: Molecule, edges: list | None = None, depth: int = 1, open_rings: bool = False, use_metal_edge_extender: bool = False, opt_steps: int = 10000, prev_unique_frag_dict: dict | None = None, assume_previous_thoroughness: bool = True)[source]

                                                          Bases: MSONable

                                                          Molecule fragmenter class.

                                                          Standard constructor for molecule fragmentation.

                                                          @@ -4758,7 +4758,7 @@

                                                          Submodules
                                                          -open_ring(mol_graph: MoleculeGraph, bond: list, opt_steps: int) → MoleculeGraph[source]
                                                          +open_ring(mol_graph: MoleculeGraph, bond: list, opt_steps: int) → MoleculeGraph[source]

                                                          Open a ring using OpenBabel’s local opt. Given a molecule graph and a bond, convert the molecule graph into an OpenBabel molecule, remove the given bond, perform the local opt with the number of steps determined by @@ -4772,7 +4772,7 @@

                                                          Submodules
                                                          -class FunctionalGroupExtractor(molecule, optimize=False)[source]
                                                          +class FunctionalGroupExtractor(molecule, optimize=False)[source]

                                                          Bases: object

                                                          This class is used to algorithmically parse a molecule (represented by an instance of pymatgen.analysis.graphs.MoleculeGraph) and determine arbitrary @@ -4790,7 +4790,7 @@

                                                          Submodules
                                                          -categorize_functional_groups(groups)[source]
                                                          +categorize_functional_groups(groups)[source]

                                                          Determine classes of functional groups present in a set.

                                                          Parameters:
                                                          @@ -4806,7 +4806,7 @@

                                                          Submodules
                                                          -get_all_functional_groups(elements=None, func_groups=None, catch_basic=True)[source]
                                                          +get_all_functional_groups(elements=None, func_groups=None, catch_basic=True)[source]

                                                          Identify all functional groups (or all within a certain subset) in the molecule, combining the methods described above.

                                                          @@ -4830,7 +4830,7 @@

                                                          Submodules
                                                          -get_basic_functional_groups(func_groups=None)[source]
                                                          +get_basic_functional_groups(func_groups=None)[source]

                                                          Identify functional groups that cannot be identified by the Ertl method of get_special_carbon and get_heteroatoms, such as benzene rings, methyl groups, and ethyl groups.

                                                          @@ -4850,7 +4850,7 @@

                                                          Submodules
                                                          -get_heteroatoms(elements=None)[source]
                                                          +get_heteroatoms(elements=None)[source]

                                                          Identify non-H, non-C atoms in the MoleculeGraph, returning a list of their node indices.

                                                          @@ -4868,7 +4868,7 @@

                                                          Submodules
                                                          -get_special_carbon(elements=None)[source]
                                                          +get_special_carbon(elements=None)[source]

                                                          Identify Carbon atoms in the MoleculeGraph that fit the characteristics defined Ertl (2017), returning a list of their node indices.

                                                          @@ -4894,7 +4894,7 @@

                                                          Submodules +link_marked_atoms(atoms)[source]

                                                          Take a list of marked “interesting” atoms (heteroatoms, special carbons) and attempt to connect them, returning a list of disjoint groups of special atoms (and their connected hydrogens).

                                                          @@ -4917,36 +4917,36 @@

                                                          Submodules
                                                          -class ConnectedSite(site, jimage, index, weight, dist)[source]
                                                          +class ConnectedSite(site, jimage, index, weight, dist)[source]

                                                          Bases: NamedTuple

                                                          Create new instance of ConnectedSite(site, jimage, index, weight, dist)

                                                          -dist: float[source]
                                                          +dist: float[source]

                                                          Alias for field number 4

                                                          -index: Any[source]
                                                          +index: Any[source]

                                                          Alias for field number 2

                                                          -jimage: Tuple3Ints[source]
                                                          +jimage: Tuple3Ints[source]

                                                          Alias for field number 1

                                                          -site: PeriodicSite[source]
                                                          +site: PeriodicSite[source]

                                                          Alias for field number 0

                                                          -weight: float[source]
                                                          +weight: float[source]

                                                          Alias for field number 3

                                                          @@ -4954,7 +4954,7 @@

                                                          Submodules
                                                          -exception MolGraphSplitError[source]
                                                          +exception MolGraphSplitError[source]

                                                          Bases: Exception

                                                          Raised when a molecule graph is failed to split into two disconnected subgraphs.

                                                          @@ -4962,7 +4962,7 @@

                                                          Submodules
                                                          -class MoleculeGraph(molecule, graph_data=None)[source]
                                                          +class MoleculeGraph(molecule, graph_data=None)[source]

                                                          Bases: MSONable

                                                          This is a class for annotating a Molecule with bond information, stored in the form of a graph. A “bond” does @@ -4991,7 +4991,7 @@

                                                          Submodules
                                                          -add_edge(from_index, to_index, weight=None, warn_duplicates=True, edge_properties=None)[source]
                                                          +add_edge(from_index, to_index, weight=None, warn_duplicates=True, edge_properties=None)[source]

                                                          Add edge to graph.

                                                          Since physically a ‘bond’ (or other connection between sites) doesn’t have a direction, from_index, @@ -5016,7 +5016,7 @@

                                                          Submodules
                                                          -alter_edge(from_index, to_index, new_weight=None, new_edge_properties=None)[source]
                                                          +alter_edge(from_index, to_index, new_weight=None, new_edge_properties=None)[source]

                                                          Alters either the weight or the edge_properties of an edge in the MoleculeGraph.

                                                          @@ -5039,7 +5039,7 @@

                                                          Submodules
                                                          -as_dict()[source]
                                                          +as_dict()[source]

                                                          As in pymatgen.core.Molecule except with using to_dict_of_dicts from NetworkX to store graph information.

                                                          @@ -5047,7 +5047,7 @@

                                                          Submodules
                                                          -break_edge(from_index, to_index, allow_reverse=False)[source]
                                                          +break_edge(from_index, to_index, allow_reverse=False)[source]

                                                          Remove an edge from the MoleculeGraph.

                                                          Parameters:
                                                          @@ -5064,14 +5064,14 @@

                                                          Submodules
                                                          -build_unique_fragments()[source]
                                                          +build_unique_fragments()[source]

                                                          Find all possible fragment combinations of the MoleculeGraphs (in other words, all connected induced subgraphs).

                                                          -diff(other, strict=True)[source]
                                                          +diff(other, strict=True)[source]

                                                          Compares two MoleculeGraphs. Returns dict with keys ‘self’, ‘other’, ‘both’ with edges that are present in only one MoleculeGraph (‘self’ and @@ -5101,7 +5101,7 @@

                                                          Submodules
                                                          -draw_graph_to_file(filename='graph', diff=None, hide_unconnected_nodes=False, hide_image_edges=True, edge_colors=False, node_labels=False, weight_labels=False, image_labels=False, color_scheme='VESTA', keep_dot=False, algo='fdp')[source]
                                                          +draw_graph_to_file(filename='graph', diff=None, hide_unconnected_nodes=False, hide_image_edges=True, edge_colors=False, node_labels=False, weight_labels=False, image_labels=False, color_scheme='VESTA', keep_dot=False, algo='fdp')[source]

                                                          Draws graph using GraphViz.

                                                          The networkx graph object itself can also be drawn with networkx’s in-built graph drawing methods, but @@ -5141,19 +5141,19 @@

                                                          Submodules
                                                          -property edge_weight_name[source]
                                                          +property edge_weight_name[source]

                                                          Name of the edge weight property of graph.

                                                          -property edge_weight_unit[source]
                                                          +property edge_weight_unit[source]

                                                          Units of the edge weight property of graph.

                                                          -find_rings(including=None) → list[list[tuple[int, int]]][source]
                                                          +find_rings(including=None) → list[list[tuple[int, int]]][source]

                                                          Find ring structures in the MoleculeGraph.

                                                          Parameters:
                                                          @@ -5181,7 +5181,7 @@

                                                          Submodules
                                                          -classmethod from_dict(dct: dict) → Self[source]
                                                          +classmethod from_dict(dct: dict) → Self[source]

                                                          As in pymatgen.core.Molecule except restoring graphs using from_dict_of_dicts from NetworkX to restore graph information.

                                                          @@ -5189,7 +5189,7 @@

                                                          Submodules
                                                          -classmethod from_edges(molecule: Molecule, edges: dict[tuple[int, int], None | dict]) → Self[source]
                                                          +classmethod from_edges(molecule: Molecule, edges: dict[tuple[int, int], None | dict]) → Self[source]

                                                          Constructor for MoleculeGraph, using pre-existing or pre-defined edges with optional edge parameters.

                                                          @@ -5210,7 +5210,7 @@

                                                          Submodules
                                                          -classmethod from_empty_graph(molecule, name='bonds', edge_weight_name=None, edge_weight_units=None) → Self[source]
                                                          +classmethod from_empty_graph(molecule, name='bonds', edge_weight_name=None, edge_weight_units=None) → Self[source]

                                                          Constructor for MoleculeGraph, returns a MoleculeGraph object with an empty graph (no edges, only nodes defined that correspond to Sites in Molecule).

                                                          @@ -5233,7 +5233,7 @@

                                                          Submodules
                                                          -classmethod from_local_env_strategy(molecule, strategy) → Self[source]
                                                          +classmethod from_local_env_strategy(molecule, strategy) → Self[source]

                                                          Constructor for MoleculeGraph, using a strategy from pymatgen.analysis.local_env.

                                                          @@ -5252,7 +5252,7 @@

                                                          Submodules
                                                          -get_connected_sites(n)[source]
                                                          +get_connected_sites(n)[source]

                                                          Get a named tuple of neighbors of site n: periodic_site, jimage, index, weight. Index is the index of the corresponding site @@ -5274,7 +5274,7 @@

                                                          Submodules
                                                          -get_coordination_of_site(n) → int[source]
                                                          +get_coordination_of_site(n) → int[source]

                                                          Get the number of neighbors of site n. In graph terms, simply returns degree of node corresponding to site n.

                                                          @@ -5293,7 +5293,7 @@

                                                          Submodules
                                                          -get_disconnected_fragments(return_index_map: bool = False)[source]
                                                          +get_disconnected_fragments(return_index_map: bool = False)[source]

                                                          Determine if the MoleculeGraph is connected. If it is not, separate the MoleculeGraph into different MoleculeGraphs, where each resulting MoleculeGraph is a disconnected subgraph of the original. Currently, this function naively assigns @@ -5319,7 +5319,7 @@

                                                          Submodules
                                                          -insert_node(idx, species, coords, validate_proximity=False, site_properties=None, edges=None)[source]
                                                          +insert_node(idx, species, coords, validate_proximity=False, site_properties=None, edges=None)[source]

                                                          A wrapper around Molecule.insert(), which also incorporates the new site into the MoleculeGraph.

                                                          @@ -5345,7 +5345,7 @@

                                                          Submodules
                                                          -isomorphic_to(other: MoleculeGraph) → bool[source]
                                                          +isomorphic_to(other: MoleculeGraph) → bool[source]

                                                          Checks if the graphs of two MoleculeGraphs are isomorphic to one another. In order to prevent problems with misdirected edges, both graphs are converted into undirected nx.Graph objects.

                                                          @@ -5361,13 +5361,13 @@

                                                          Submodules
                                                          -property name[source]
                                                          +property name[source]

                                                          Name of graph.

                                                          -remove_nodes(indices: list[int]) → None[source]
                                                          +remove_nodes(indices: list[int]) → None[source]

                                                          A wrapper for Molecule.remove_sites().

                                                          Parameters:
                                                          @@ -5378,7 +5378,7 @@

                                                          Submodules
                                                          -replace_group(index, func_grp, strategy, bond_order=1, graph_dict=None, strategy_params=None)[source]
                                                          +replace_group(index, func_grp, strategy, bond_order=1, graph_dict=None, strategy_params=None)[source]

                                                          Builds off of Molecule.substitute and MoleculeGraph.substitute_group to replace a functional group in self.molecule with a functional group. This method also amends self.graph to incorporate the new functional @@ -5419,14 +5419,14 @@

                                                          Submodules
                                                          -set_node_attributes()[source]
                                                          +set_node_attributes()[source]

                                                          Replicates molecule site properties (specie, coords, etc.) in the MoleculeGraph.

                                                          -sort(key: Callable[[Molecule], float] | None = None, reverse: bool = False) → None[source]
                                                          +sort(key: Callable[[Molecule], float] | None = None, reverse: bool = False) → None[source]

                                                          Same as Molecule.sort(). Also remaps nodes in graph.

                                                          Parameters:
                                                          @@ -5440,7 +5440,7 @@

                                                          Submodules
                                                          -split_molecule_subgraphs(bonds, allow_reverse=False, alterations=None)[source]
                                                          +split_molecule_subgraphs(bonds, allow_reverse=False, alterations=None)[source]

                                                          Split MoleculeGraph into two or more MoleculeGraphs by breaking a set of bonds. This function uses MoleculeGraph.break_edge repeatedly to create @@ -5479,7 +5479,7 @@

                                                          Submodules
                                                          -substitute_group(index, func_grp, strategy, bond_order=1, graph_dict=None, strategy_params=None)[source]
                                                          +substitute_group(index, func_grp, strategy, bond_order=1, graph_dict=None, strategy_params=None)[source]

                                                          Builds off of Molecule.substitute to replace an atom in self.molecule with a functional group. This method also amends self.graph to incorporate the new functional group.

                                                          @@ -5528,24 +5528,24 @@

                                                          Submodules
                                                          -classmethod with_edges(*args, **kwargs)[source]
                                                          +classmethod with_edges(*args, **kwargs)[source]

                                                          -classmethod with_empty_graph(*args, **kwargs)[source]
                                                          +classmethod with_empty_graph(*args, **kwargs)[source]
                                                          -classmethod with_local_env_strategy(*args, **kwargs)[source]
                                                          +classmethod with_local_env_strategy(*args, **kwargs)[source]
                                                          -class StructureGraph(structure: Structure, graph_data: dict | None = None)[source]
                                                          +class StructureGraph(structure: Structure, graph_data: dict | None = None)[source]

                                                          Bases: MSONable

                                                          This is a class for annotating a Structure with bond information, stored in the form of a graph. A “bond” does not necessarily have to be a chemical bond, but can store @@ -5573,7 +5573,7 @@

                                                          Submodules
                                                          -add_edge(from_index: int, to_index: int, from_jimage: Tuple3Ints = (0, 0, 0), to_jimage: Tuple3Ints | None = None, weight: float | None = None, warn_duplicates: bool = True, edge_properties: dict | None = None) → None[source]
                                                          +add_edge(from_index: int, to_index: int, from_jimage: Tuple3Ints = (0, 0, 0), to_jimage: Tuple3Ints | None = None, weight: float | None = None, warn_duplicates: bool = True, edge_properties: dict | None = None) → None[source]

                                                          Add edge to graph.

                                                          Since physically a ‘bond’ (or other connection between sites) doesn’t have a direction, from_index, @@ -5601,7 +5601,7 @@

                                                          Submodules
                                                          -alter_edge(from_index: int, to_index: int, to_jimage: tuple | None = None, new_weight: float | None = None, new_edge_properties: dict | None = None)[source]
                                                          +alter_edge(from_index: int, to_index: int, to_jimage: tuple | None = None, new_weight: float | None = None, new_edge_properties: dict | None = None)[source]

                                                          Alters either the weight or the edge_properties of an edge in the StructureGraph.

                                                          @@ -5625,7 +5625,7 @@

                                                          Submodules
                                                          -as_dict() → dict[source]
                                                          +as_dict() → dict[source]

                                                          As in pymatgen.core.Structure except with using to_dict_of_dicts from NetworkX to store graph information.

                                                          @@ -5633,7 +5633,7 @@

                                                          Submodules
                                                          -break_edge(from_index: int, to_index: int, to_jimage: tuple | None = None, allow_reverse: bool = False) → None[source]
                                                          +break_edge(from_index: int, to_index: int, to_jimage: tuple | None = None, allow_reverse: bool = False) → None[source]

                                                          Remove an edge from the StructureGraph. If no image is given, this method will fail.

                                                          Parameters:
                                                          @@ -5651,7 +5651,7 @@

                                                          Submodules
                                                          -diff(other: StructureGraph, strict: bool = True) → dict[source]
                                                          +diff(other: StructureGraph, strict: bool = True) → dict[source]

                                                          Compares two StructureGraphs. Returns dict with keys ‘self’, ‘other’, ‘both’ with edges that are present in only one StructureGraph (‘self’ and @@ -5682,7 +5682,7 @@

                                                          Submodules
                                                          -draw_graph_to_file(filename: str = 'graph', diff: StructureGraph = None, hide_unconnected_nodes: bool = False, hide_image_edges: bool = True, edge_colors: bool = False, node_labels: bool = False, weight_labels: bool = False, image_labels: bool = False, color_scheme: str = 'VESTA', keep_dot: bool = False, algo: str = 'fdp')[source]
                                                          +draw_graph_to_file(filename: str = 'graph', diff: StructureGraph = None, hide_unconnected_nodes: bool = False, hide_image_edges: bool = True, edge_colors: bool = False, node_labels: bool = False, weight_labels: bool = False, image_labels: bool = False, color_scheme: str = 'VESTA', keep_dot: bool = False, algo: str = 'fdp')[source]

                                                          Draws graph using GraphViz.

                                                          The networkx graph object itself can also be drawn with networkx’s in-built graph drawing methods, but @@ -5721,26 +5721,26 @@

                                                          Submodules
                                                          -property edge_weight_name: str[source]
                                                          +property edge_weight_name: str[source]

                                                          Name of the edge weight property of graph.

                                                          -property edge_weight_unit[source]
                                                          +property edge_weight_unit[source]

                                                          Units of the edge weight property of graph.

                                                          -classmethod from_dict(dct: dict) → Self[source]
                                                          +classmethod from_dict(dct: dict) → Self[source]

                                                          As in pymatgen.core.Structure except restoring graphs using from_dict_of_dicts from NetworkX to restore graph information.

                                                          -classmethod from_edges(structure: Structure, edges: dict) → Self[source]
                                                          +classmethod from_edges(structure: Structure, edges: dict) → Self[source]

                                                          Constructor for MoleculeGraph, using pre-existing or pre-defined edges with optional edge parameters.

                                                          @@ -5762,7 +5762,7 @@

                                                          Submodules
                                                          -classmethod from_empty_graph(structure: Structure, name: str = 'bonds', edge_weight_name: str | None = None, edge_weight_units: str | None = None) → Self[source]
                                                          +classmethod from_empty_graph(structure: Structure, name: str = 'bonds', edge_weight_name: str | None = None, edge_weight_units: str | None = None) → Self[source]

                                                          Constructor for an empty StructureGraph, i.e. no edges, containing only nodes corresponding to sites in Structure.

                                                          @@ -5789,7 +5789,7 @@

                                                          Submodules
                                                          -classmethod from_local_env_strategy(structure: Structure, strategy: NearNeighbors, weights: bool = False, edge_properties: bool = False) → Self[source]
                                                          +classmethod from_local_env_strategy(structure: Structure, strategy: NearNeighbors, weights: bool = False, edge_properties: bool = False) → Self[source]

                                                          Constructor for StructureGraph, using a strategy from pymatgen.analysis.local_env.

                                                          @@ -5806,7 +5806,7 @@

                                                          Submodules
                                                          -get_connected_sites(n: int, jimage: Tuple3Ints = (0, 0, 0)) → list[ConnectedSite][source]
                                                          +get_connected_sites(n: int, jimage: Tuple3Ints = (0, 0, 0)) → list[ConnectedSite][source]

                                                          Get a named tuple of neighbors of site n: periodic_site, jimage, index, weight. Index is the index of the corresponding site @@ -5828,7 +5828,7 @@

                                                          Submodules
                                                          -get_coordination_of_site(n: int) → int[source]
                                                          +get_coordination_of_site(n: int) → int[source]

                                                          Get the number of neighbors of site n. In graph terms, simply returns degree of node corresponding to site n.

                                                          @@ -5846,7 +5846,7 @@

                                                          Submodules
                                                          -get_subgraphs_as_molecules(use_weights: bool = False) → list[Molecule][source]
                                                          +get_subgraphs_as_molecules(use_weights: bool = False) → list[Molecule][source]

                                                          Retrieve subgraphs as molecules, useful for extracting molecules from periodic crystals.

                                                          Will only return unique molecules, not any duplicates @@ -5869,7 +5869,7 @@

                                                          Submodules
                                                          -insert_node(idx: int, species: Species, coords: ArrayLike, coords_are_cartesian: bool = False, validate_proximity: bool = False, site_properties: dict | None = None, edges: list | dict | None = None) → None[source]
                                                          +insert_node(idx: int, species: Species, coords: ArrayLike, coords_are_cartesian: bool = False, validate_proximity: bool = False, site_properties: dict | None = None, edges: list | dict | None = None) → None[source]

                                                          A wrapper around Molecule.insert(), which also incorporates the new site into the MoleculeGraph.

                                                          @@ -5900,13 +5900,13 @@

                                                          Submodules
                                                          -property name: str[source]
                                                          +property name: str[source]

                                                          Name of graph.

                                                          -remove_nodes(indices: Sequence[int | None]) → None[source]
                                                          +remove_nodes(indices: Sequence[int | None]) → None[source]

                                                          A wrapper for Molecule.remove_sites().

                                                          Parameters:
                                                          @@ -5918,14 +5918,14 @@

                                                          Submodules
                                                          -set_node_attributes() → None[source]
                                                          +set_node_attributes() → None[source]

                                                          Get each node a “specie” and a “coords” attribute, updated with the current species and coordinates.

                                                          -sort(key=None, reverse: bool = False) → None[source]
                                                          +sort(key=None, reverse: bool = False) → None[source]

                                                          Same as Structure.sort(). Also remaps nodes in graph.

                                                          Parameters:
                                                          @@ -5939,7 +5939,7 @@

                                                          Submodules
                                                          -substitute_group(index: int, func_grp: Molecule | str, strategy: Any, bond_order: int = 1, graph_dict: dict | None = None, strategy_params: dict | None = None)[source]
                                                          +substitute_group(index: int, func_grp: Molecule | str, strategy: Any, bond_order: int = 1, graph_dict: dict | None = None, strategy_params: dict | None = None)[source]

                                                          Builds off of Structure.substitute to replace an atom in self.structure with a functional group. This method also amends self.graph to incorporate the new functional group.

                                                          @@ -5988,7 +5988,7 @@

                                                          Submodules
                                                          -property types_and_weights_of_connections: dict[source]
                                                          +property types_and_weights_of_connections: dict[source]

                                                          Extract a dictionary summarizing the types and weights of edges in the graph.

                                                          @@ -6003,7 +6003,7 @@

                                                          Submodules
                                                          -types_of_coordination_environments(anonymous: bool = False) → list[str][source]
                                                          +types_of_coordination_environments(anonymous: bool = False) → list[str][source]

                                                          Extract information on the different co-ordination environments present in the graph.

                                                          @@ -6018,7 +6018,7 @@

                                                          Submodules
                                                          -property weight_statistics: dict[source]
                                                          +property weight_statistics: dict[source]

                                                          Extract a statistical summary of edge weights present in the graph.

                                                          @@ -6031,17 +6031,17 @@

                                                          Submodules
                                                          -classmethod with_edges(*args, **kwargs)[source]
                                                          +classmethod with_edges(*args, **kwargs)[source]

                                                          -classmethod with_empty_graph(*args, **kwargs)[source]
                                                          +classmethod with_empty_graph(*args, **kwargs)[source]
                                                          -classmethod with_local_env_strategy(*args, **kwargs)[source]
                                                          +classmethod with_local_env_strategy(*args, **kwargs)[source]

                                                          @@ -6063,7 +6063,7 @@

                                                          Submodules
                                                          -class GrandPotentialInterfacialReactivity(c1: Composition, c2: Composition, grand_pd: GrandPotentialPhaseDiagram, pd_non_grand: PhaseDiagram, include_no_mixing_energy: bool = False, norm: bool = True, use_hull_energy: bool = True)[source]
                                                          +class GrandPotentialInterfacialReactivity(c1: Composition, c2: Composition, grand_pd: GrandPotentialPhaseDiagram, pd_non_grand: PhaseDiagram, include_no_mixing_energy: bool = False, norm: bool = True, use_hull_energy: bool = True)[source]

                                                          Bases: InterfacialReactivity

                                                          Extends upon InterfacialReactivity to allow for modelling possible reactions at the interface between two solids in the presence of an open element. The @@ -6097,7 +6097,7 @@

                                                          Submodules
                                                          -get_no_mixing_energy()[source]
                                                          +get_no_mixing_energy()[source]

                                                          Generate the opposite number of energy above grand potential convex hull for both reactants.

                                                          @@ -6111,7 +6111,7 @@

                                                          Submodules
                                                          -class InterfacialReactivity(c1: Composition, c2: Composition, pd: PhaseDiagram, norm: bool = True, use_hull_energy: bool = False, **kwargs)[source]
                                                          +class InterfacialReactivity(c1: Composition, c2: Composition, pd: PhaseDiagram, norm: bool = True, use_hull_energy: bool = False, **kwargs)[source]

                                                          Bases: MSONable

                                                          Model an interface between two solids and its possible reactions. The two reactants are provided as Composition objects (c1 and c2), along with the @@ -6147,12 +6147,12 @@

                                                          Submodules
                                                          -EV_TO_KJ_PER_MOL = 96.4853[source]
                                                          +EV_TO_KJ_PER_MOL = 96.4853[source]

                                                          -classmethod get_chempot_correction(element: str, temp: float, pres: float)[source]
                                                          +classmethod get_chempot_correction(element: str, temp: float, pres: float)[source]

                                                          Get the normalized correction term Δμ for chemical potential of a gas phase consisting of element at given temperature and pressure, referenced to that in the standard state (T_std = 298.15 K, @@ -6176,7 +6176,7 @@

                                                          Submodules
                                                          -get_critical_original_kink_ratio()[source]
                                                          +get_critical_original_kink_ratio()[source]

                                                          Get a list of molar mixing ratio for each kink between ORIGINAL (instead of processed) reactant compositions. This is the same list as mixing ratio obtained from get_kinks method @@ -6191,14 +6191,14 @@

                                                          Submodules
                                                          -get_dataframe() → DataFrame[source]
                                                          +get_dataframe() → DataFrame[source]

                                                          Get a pandas DataFrame representation of the data produced by the get_kinks() method.

                                                          -get_kinks() → list[tuple[int, float, float, Reaction, float]][source]
                                                          +get_kinks() → list[tuple[int, float, float, Reaction, float]][source]

                                                          Find all the kinks in mixing ratio where reaction products changes along the tie-line of composition self.c1 and composition self.c2.

                                                          @@ -6214,7 +6214,7 @@

                                                          Submodules
                                                          -property labels[source]
                                                          +property labels[source]

                                                          A dictionary containing kink information: {index: ‘x= mixing_ratio energy= reaction_energy reaction_equation’}. e.g. {1: ‘x= 0 energy = 0 Mn -> Mn’,

                                                          @@ -6226,14 +6226,14 @@

                                                          Submodules
                                                          -property minimum[source]
                                                          +property minimum[source]

                                                          The minimum reaction energy E_min and corresponding mixing ratio x_min as tuple[float, float]: (x_min, E_min).

                                                          -plot(backend: Literal['plotly', 'matplotlib'] = 'plotly') → Figure | plt.Figure[source]
                                                          +plot(backend: Literal['plotly', 'matplotlib'] = 'plotly') → Figure | plt.Figure[source]

                                                          Plots reaction energy as a function of mixing ratio x in self.c1 - self.c2 tie line.

                                                          Parameters:
                                                          @@ -6248,7 +6248,7 @@

                                                          Submodules
                                                          -property products[source]
                                                          +property products[source]

                                                          List of formulas of potential products. e.g. [‘Li’,’O2’,’Mn’].

                                                          @@ -6262,7 +6262,7 @@

                                                          Submodules
                                                          -class BrunnerNNReal(tol: float = 0.0001, cutoff=8.0)[source]
                                                          +class BrunnerNNReal(tol: float = 0.0001, cutoff=8.0)[source]

                                                          Bases: NearNeighbors

                                                          Determine coordination number using Brunner’s algorithm which counts the atoms that are within the largest gap in differences in real space @@ -6280,7 +6280,7 @@

                                                          Submodules
                                                          -get_nn_info(structure: Structure, n: int)[source]
                                                          +get_nn_info(structure: Structure, n: int)[source]

                                                          Get all near-neighbor sites as well as the associated image locations and weights of the site with index n in structure.

                                                          @@ -6306,7 +6306,7 @@

                                                          Submodules
                                                          -property molecules_allowed: bool[source]
                                                          +property molecules_allowed: bool[source]

                                                          can this NearNeighbors class be used with Molecule objects?

                                                          @@ -6318,7 +6318,7 @@

                                                          Submodules
                                                          -property structures_allowed: bool[source]
                                                          +property structures_allowed: bool[source]

                                                          can this NearNeighbors class be used with Structure objects?

                                                          @@ -6332,7 +6332,7 @@

                                                          Submodules
                                                          -class BrunnerNNReciprocal(tol: float = 0.0001, cutoff=8.0)[source]
                                                          +class BrunnerNNReciprocal(tol: float = 0.0001, cutoff=8.0)[source]

                                                          Bases: NearNeighbors

                                                          Determine coordination number using Brunner’s algorithm which counts the atoms that are within the largest gap in differences in real space @@ -6350,7 +6350,7 @@

                                                          Submodules
                                                          -get_nn_info(structure: Structure, n: int)[source]
                                                          +get_nn_info(structure: Structure, n: int)[source]

                                                          Get all near-neighbor sites as well as the associated image locations and weights of the site with index n in structure.

                                                          @@ -6375,7 +6375,7 @@

                                                          Submodules
                                                          -property molecules_allowed: bool[source]
                                                          +property molecules_allowed: bool[source]

                                                          can this NearNeighbors class be used with Molecule objects?

                                                          @@ -6387,7 +6387,7 @@

                                                          Submodules
                                                          -property structures_allowed: bool[source]
                                                          +property structures_allowed: bool[source]

                                                          can this NearNeighbors class be used with Structure objects?

                                                          @@ -6401,7 +6401,7 @@

                                                          Submodules
                                                          -class BrunnerNNRelative(tol: float = 0.0001, cutoff=8.0)[source]
                                                          +class BrunnerNNRelative(tol: float = 0.0001, cutoff=8.0)[source]

                                                          Bases: NearNeighbors

                                                          Determine coordination number using Brunner’s algorithm which counts the atoms that are within the largest gap in differences in real space @@ -6419,7 +6419,7 @@

                                                          Submodules
                                                          -get_nn_info(structure: Structure, n: int)[source]
                                                          +get_nn_info(structure: Structure, n: int)[source]

                                                          Get all near-neighbor sites as well as the associated image locations and weights of the site with index n in structure.

                                                          @@ -6445,7 +6445,7 @@

                                                          Submodules
                                                          -property molecules_allowed: bool[source]
                                                          +property molecules_allowed: bool[source]

                                                          can this NearNeighbors class be used with Molecule objects?

                                                          @@ -6457,7 +6457,7 @@

                                                          Submodules
                                                          -property structures_allowed: bool[source]
                                                          +property structures_allowed: bool[source]

                                                          can this NearNeighbors class be used with Structure objects?

                                                          @@ -6471,7 +6471,7 @@

                                                          Submodules
                                                          -class BrunnerNN_real(tol: float = 0.0001, cutoff=8.0)[source]
                                                          +class BrunnerNN_real(tol: float = 0.0001, cutoff=8.0)[source]

                                                          Bases: BrunnerNNReal

                                                          Parameters:
                                                          @@ -6487,7 +6487,7 @@

                                                          Submodules
                                                          -class BrunnerNN_reciprocal(tol: float = 0.0001, cutoff=8.0)[source]
                                                          +class BrunnerNN_reciprocal(tol: float = 0.0001, cutoff=8.0)[source]

                                                          Bases: BrunnerNNReciprocal

                                                          Parameters:
                                                          @@ -6503,7 +6503,7 @@

                                                          Submodules
                                                          -class BrunnerNN_relative(tol: float = 0.0001, cutoff=8.0)[source]
                                                          +class BrunnerNN_relative(tol: float = 0.0001, cutoff=8.0)[source]

                                                          Bases: BrunnerNNRelative

                                                          Parameters:
                                                          @@ -6519,7 +6519,7 @@

                                                          Submodules
                                                          -class CovalentBondNN(tol: float = 0.2, order=True)[source]
                                                          +class CovalentBondNN(tol: float = 0.2, order=True)[source]

                                                          Bases: NearNeighbors

                                                          Determine near-neighbor sites and bond orders using built-in pymatgen.Molecule CovalentBond functionality.

                                                          @@ -6536,7 +6536,7 @@

                                                          Submodules
                                                          -property extend_structure_molecules: bool[source]
                                                          +property extend_structure_molecules: bool[source]

                                                          Do Molecules need to be converted to Structures to use this NearNeighbors class? Note: this property is not defined for classes for which molecules_allowed is False.

                                                          @@ -6549,7 +6549,7 @@

                                                          Submodules
                                                          -get_bonded_structure(structure: Structure, decorate: bool = False) → MoleculeGraph[source]
                                                          +get_bonded_structure(structure: Structure, decorate: bool = False) → MoleculeGraph[source]

                                                          Obtain a MoleculeGraph object using this NearNeighbor class.

                                                          Parameters:
                                                          @@ -6571,7 +6571,7 @@

                                                          Submodules
                                                          -get_nn_info(structure: Structure, n: int)[source]
                                                          +get_nn_info(structure: Structure, n: int)[source]

                                                          Get all near-neighbor sites and weights (orders) of bonds for a given atom.

                                                          @@ -6590,7 +6590,7 @@

                                                          Submodules
                                                          -get_nn_shell_info(structure: Structure, site_idx, shell)[source]
                                                          +get_nn_shell_info(structure: Structure, site_idx, shell)[source]

                                                          Get a certain nearest neighbor shell for a certain site.

                                                          Determines all non-backtracking paths through the neighbor network computed by get_nn_info. The weight is determined by multiplying @@ -6625,7 +6625,7 @@

                                                          Submodules
                                                          -property molecules_allowed: bool[source]
                                                          +property molecules_allowed: bool[source]

                                                          can this NearNeighbors class be used with Molecule objects?

                                                          @@ -6637,7 +6637,7 @@

                                                          Submodules
                                                          -property structures_allowed: bool[source]
                                                          +property structures_allowed: bool[source]

                                                          can this NearNeighbors class be used with Structure objects?

                                                          @@ -6651,7 +6651,7 @@

                                                          Submodules
                                                          -class Critic2NN[source]
                                                          +class Critic2NN[source]

                                                          Bases: NearNeighbors

                                                          Performs a topological analysis using critic2 to obtain neighbor information, using a sum of atomic charge densities. If an actual charge density is available (e.g. from a @@ -6659,7 +6659,7 @@

                                                          Submodules
                                                          -property extend_structure_molecules: bool[source]
                                                          +property extend_structure_molecules: bool[source]

                                                          Do Molecules need to be converted to Structures to use this NearNeighbors class? Note: this property is not defined for classes for which molecules_allowed is False.

                                                          @@ -6672,7 +6672,7 @@

                                                          Submodules
                                                          -get_bonded_structure(structure: Structure, decorate: bool = False) → StructureGraph[source]
                                                          +get_bonded_structure(structure: Structure, decorate: bool = False) → StructureGraph[source]
                                                          Parameters:
                                                            @@ -6691,7 +6691,7 @@

                                                            Submodules
                                                            -get_nn_info(structure: Structure, n: int) → list[dict][source]
                                                            +get_nn_info(structure: Structure, n: int) → list[dict][source]

                                                            Get all near-neighbor sites as well as the associated image locations and weights of the site with index n in structure.

                                                            @@ -6716,7 +6716,7 @@

                                                            Submodules
                                                            -property molecules_allowed: bool[source]
                                                            +property molecules_allowed: bool[source]

                                                            can this NearNeighbors class be used with Molecule objects?

                                                            @@ -6728,7 +6728,7 @@

                                                            Submodules
                                                            -property structures_allowed: bool[source]
                                                            +property structures_allowed: bool[source]

                                                            can this NearNeighbors class be used with Structure objects?

                                                            @@ -6742,7 +6742,7 @@

                                                            Submodules
                                                            -class CrystalNN(weighted_cn=False, cation_anion=False, distance_cutoffs=(0.5, 1), x_diff_weight=3.0, porous_adjustment=True, search_cutoff=7, fingerprint_length=None)[source]
                                                            +class CrystalNN(weighted_cn=False, cation_anion=False, distance_cutoffs=(0.5, 1), x_diff_weight=3.0, porous_adjustment=True, search_cutoff=7, fingerprint_length=None)[source]

                                                            Bases: NearNeighbors

                                                            This is a custom near-neighbor method intended for use in all kinds of periodic structures (metals, minerals, porous structures, etc). It is based on a Voronoi algorithm and uses the @@ -6795,24 +6795,24 @@

                                                            Submodules
                                                            -class NNData(all_nninfo, cn_weights, cn_nninfo)[source]
                                                            +class NNData(all_nninfo, cn_weights, cn_nninfo)[source]

                                                            Bases: NamedTuple

                                                            Create new instance of NNData(all_nninfo, cn_weights, cn_nninfo)

                                                            -all_nninfo: list[source]
                                                            +all_nninfo: list[source]

                                                            Alias for field number 0

                                                            -cn_nninfo: dict[source]
                                                            +cn_nninfo: dict[source]

                                                            Alias for field number 2

                                                            -cn_weights: dict[source]
                                                            +cn_weights: dict[source]

                                                            Alias for field number 1

                                                            @@ -6820,7 +6820,7 @@

                                                            Submodules
                                                            -get_cn(structure: Structure, n: int, **kwargs) → float[source]
                                                            +get_cn(structure: Structure, n: int, **kwargs) → float[source]

                                                            Get coordination number, CN, of site with index n in structure.

                                                            Parameters:
                                                            @@ -6850,7 +6850,7 @@

                                                            Submodules
                                                            -get_cn_dict(structure: Structure, n: int, use_weights: bool = False, **kwargs)[source]
                                                            +get_cn_dict(structure: Structure, n: int, use_weights: bool = False, **kwargs)[source]

                                                            Get coordination number, CN, of each element bonded to site with index n in structure.

                                                            Parameters:
                                                            @@ -6874,7 +6874,7 @@

                                                            Submodules
                                                            -get_nn_data(structure: Structure, n: int, length=None)[source]
                                                            +get_nn_data(structure: Structure, n: int, length=None)[source]

                                                            The main logic of the method to compute near neighbor.

                                                            Parameters:
                                                            @@ -6900,7 +6900,7 @@

                                                            Submodules
                                                            -get_nn_info(structure: Structure, n: int) → list[dict][source]
                                                            +get_nn_info(structure: Structure, n: int) → list[dict][source]

                                                            Get all near-neighbor information.

                                                            Parameters:
                                                            @@ -6928,7 +6928,7 @@

                                                            Submodules
                                                            -property molecules_allowed: bool[source]
                                                            +property molecules_allowed: bool[source]

                                                            can this NearNeighbors class be used with Molecule objects?

                                                            @@ -6940,7 +6940,7 @@

                                                            Submodules
                                                            -property structures_allowed: bool[source]
                                                            +property structures_allowed: bool[source]

                                                            can this NearNeighbors class be used with Structure objects?

                                                            @@ -6952,7 +6952,7 @@

                                                            Submodules
                                                            -static transform_to_length(nn_data, length)[source]
                                                            +static transform_to_length(nn_data, length)[source]

                                                            Given NNData, transforms data to the specified fingerprint length.

                                                            Parameters:
                                                            @@ -6968,7 +6968,7 @@

                                                            Submodules
                                                            -class CutOffDictNN(cut_off_dict: dict | None = None)[source]
                                                            +class CutOffDictNN(cut_off_dict: dict | None = None)[source]

                                                            Bases: NearNeighbors

                                                            A basic NN class using a dictionary of fixed cut-off distances. Only pairs of elements listed in the cut-off dictionary are considered @@ -6995,7 +6995,7 @@

                                                            Submodules
                                                            -property extend_structure_molecules: bool[source]
                                                            +property extend_structure_molecules: bool[source]

                                                            Do Molecules need to be converted to Structures to use this NearNeighbors class? Note: this property is not defined for classes for which molecules_allowed is False.

                                                            @@ -7008,7 +7008,7 @@

                                                            Submodules
                                                            -classmethod from_preset(preset) → Self[source]
                                                            +classmethod from_preset(preset) → Self[source]

                                                            Initialize a CutOffDictNN according to a preset set of cutoffs.

                                                            Parameters:
                                                            @@ -7023,7 +7023,7 @@

                                                            Submodules
                                                            -get_nn_info(structure: Structure, n: int) → list[dict][source]
                                                            +get_nn_info(structure: Structure, n: int) → list[dict][source]

                                                            Get all near-neighbor sites as well as the associated image locations and weights of the site with index n in structure.

                                                            @@ -7048,7 +7048,7 @@

                                                            Submodules
                                                            -property molecules_allowed: bool[source]
                                                            +property molecules_allowed: bool[source]

                                                            can this NearNeighbors class be used with Molecule objects?

                                                            @@ -7060,7 +7060,7 @@

                                                            Submodules
                                                            -property structures_allowed: bool[source]
                                                            +property structures_allowed: bool[source]

                                                            can this NearNeighbors class be used with Structure objects?

                                                            @@ -7074,7 +7074,7 @@

                                                            Submodules
                                                            -class EconNN(tol: float = 0.2, cutoff: float = 10.0, cation_anion: bool = False, use_fictive_radius: bool = False)[source]
                                                            +class EconNN(tol: float = 0.2, cutoff: float = 10.0, cation_anion: bool = False, use_fictive_radius: bool = False)[source]

                                                            Bases: NearNeighbors

                                                            Determines the average effective coordination number for each cation in a given structure using Hoppe’s algorithm.

                                                            @@ -7097,7 +7097,7 @@

                                                            Submodules
                                                            -property extend_structure_molecules: bool[source]
                                                            +property extend_structure_molecules: bool[source]

                                                            Do Molecules need to be converted to Structures to use this NearNeighbors class? Note: this property is not defined for classes for which molecules_allowed is False.

                                                            @@ -7110,7 +7110,7 @@

                                                            Submodules
                                                            -get_nn_info(structure: Structure, n: int)[source]
                                                            +get_nn_info(structure: Structure, n: int)[source]

                                                            Get all near-neighbor sites as well as the associated image locations and weights of the site with index n in structure.

                                                            @@ -7136,7 +7136,7 @@

                                                            Submodules
                                                            -property molecules_allowed: bool[source]
                                                            +property molecules_allowed: bool[source]

                                                            can this NearNeighbors class be used with Molecule objects?

                                                            @@ -7148,7 +7148,7 @@

                                                            Submodules
                                                            -property structures_allowed: bool[source]
                                                            +property structures_allowed: bool[source]

                                                            can this NearNeighbors class be used with Structure objects?

                                                            @@ -7162,7 +7162,7 @@

                                                            Submodules
                                                            -class IsayevNN(tol: float = 0.25, targets: Element | list[Element] | None = None, cutoff: float = 13.0, allow_pathological: bool = False, extra_nn_info: bool = True, compute_adj_neighbors: bool = True)[source]
                                                            +class IsayevNN(tol: float = 0.25, targets: Element | list[Element] | None = None, cutoff: float = 13.0, allow_pathological: bool = False, extra_nn_info: bool = True, compute_adj_neighbors: bool = True)[source]

                                                            Bases: VoronoiNN

                                                            Uses the algorithm defined in 10.1038/ncomms15679.

                                                            Sites are considered neighbors if (i) they share a Voronoi facet and (ii) the @@ -7183,7 +7183,7 @@

                                                            Submodules
                                                            -get_all_nn_info(structure: Structure) → list[list[dict[str, Any]]][source]
                                                            +get_all_nn_info(structure: Structure) → list[list[dict[str, Any]]][source]
                                                            Parameters:

                                                            structure (Structure) – input structure.

                                                            @@ -7197,7 +7197,7 @@

                                                            Submodules
                                                            -get_nn_info(structure: Structure, n: int) → list[dict[str, Any]][source]
                                                            +get_nn_info(structure: Structure, n: int) → list[dict[str, Any]][source]

                                                            Get all near-neighbor site information.

                                                            Gets the associated image locations and weights of the site with index n in structure using Voronoi decomposition and distance cutoff.

                                                            @@ -7227,7 +7227,7 @@

                                                            Submodules
                                                            -class JmolNN(tol: float = 0.45, min_bond_distance: float = 0.4, el_radius_updates: dict[SpeciesLike, float] | None = None)[source]
                                                            +class JmolNN(tol: float = 0.45, min_bond_distance: float = 0.4, el_radius_updates: dict[SpeciesLike, float] | None = None)[source]

                                                            Bases: NearNeighbors

                                                            Determine near-neighbor sites and coordination number using an emulation of Jmol’s default autoBond() algorithm. This version of the algorithm @@ -7247,7 +7247,7 @@

                                                            Submodules
                                                            -property extend_structure_molecules: bool[source]
                                                            +property extend_structure_molecules: bool[source]

                                                            Do Molecules need to be converted to Structures to use this NearNeighbors class? Note: this property is not defined for classes for which molecules_allowed is False.

                                                            @@ -7260,7 +7260,7 @@

                                                            Submodules
                                                            -get_max_bond_distance(el1_sym, el2_sym)[source]
                                                            +get_max_bond_distance(el1_sym, el2_sym)[source]

                                                            Use Jmol algorithm to determine bond length from atomic parameters.

                                                            Parameters:
                                                            @@ -7280,7 +7280,7 @@

                                                            Submodules
                                                            -get_nn_info(structure: Structure, n: int)[source]
                                                            +get_nn_info(structure: Structure, n: int)[source]

                                                            Get all near-neighbor sites as well as the associated image locations and weights of the site with index n using the bond identification algorithm underlying Jmol.

                                                            @@ -7308,7 +7308,7 @@

                                                            Submodules
                                                            -property molecules_allowed: bool[source]
                                                            +property molecules_allowed: bool[source]

                                                            can this NearNeighbors class be used with Molecule objects?

                                                            @@ -7320,7 +7320,7 @@

                                                            Submodules
                                                            -property structures_allowed: bool[source]
                                                            +property structures_allowed: bool[source]

                                                            can this NearNeighbors class be used with Structure objects?

                                                            @@ -7334,7 +7334,7 @@

                                                            Submodules
                                                            -class LocalStructOrderParams(types, parameters=None, cutoff=-10.0)[source]
                                                            +class LocalStructOrderParams(types, parameters=None, cutoff=-10.0)[source]

                                                            Bases: object

                                                            This class permits the calculation of various types of local structure order parameters.

                                                            @@ -7471,7 +7471,7 @@

                                                            Submodules
                                                            -compute_trigonometric_terms(thetas, phis)[source]
                                                            +compute_trigonometric_terms(thetas, phis)[source]

                                                            Compute trigonometric terms that are required to calculate bond orientational order parameters using internal variables.

                                                            @@ -7495,7 +7495,7 @@

                                                            Submodules
                                                            -get_order_parameters(structure: Structure, n: int, indices_neighs: list[int] | None = None, tol: float = 0.0, target_spec=None)[source]
                                                            +get_order_parameters(structure: Structure, n: int, indices_neighs: list[int] | None = None, tol: float = 0.0, target_spec=None)[source]

                                                            Compute all order parameters of site n.

                                                            Parameters:
                                                            @@ -7551,7 +7551,7 @@

                                                            Submodules
                                                            -get_parameters(index: int) → list[float][source]
                                                            +get_parameters(index: int) → list[float][source]

                                                            Get list of floats that represents the parameters associated with calculation of the order @@ -7573,7 +7573,7 @@

                                                            Submodules
                                                            -get_q2(thetas=None, phis=None)[source]
                                                            +get_q2(thetas=None, phis=None)[source]

                                                            Calculates the value of the bond orientational order parameter of weight l=2. If the function is called with non-empty lists of polar and azimuthal angles the corresponding trigonometric terms @@ -7601,7 +7601,7 @@

                                                            Submodules
                                                            -get_q4(thetas=None, phis=None)[source]
                                                            +get_q4(thetas=None, phis=None)[source]

                                                            Calculates the value of the bond orientational order parameter of weight l=4. If the function is called with non-empty lists of polar and azimuthal angles the corresponding trigonometric terms @@ -7629,7 +7629,7 @@

                                                            Submodules
                                                            -get_q6(thetas=None, phis=None)[source]
                                                            +get_q6(thetas=None, phis=None)[source]

                                                            Calculates the value of the bond orientational order parameter of weight l=6. If the function is called with non-empty lists of polar and azimuthal angles the corresponding trigonometric terms @@ -7657,7 +7657,7 @@

                                                            Submodules
                                                            -get_type(index)[source]
                                                            +get_type(index)[source]

                                                            Get type of order parameter at the index provided and represented by a short string.

                                                            @@ -7676,14 +7676,14 @@

                                                            Submodules
                                                            -property last_nneigh[source]
                                                            +property last_nneigh[source]

                                                            Number of neighbors encountered during the most recent order parameter calculation. A value of -1 indicates that no such calculation has yet been performed for this instance.

                                                            -property num_ops: int[source]
                                                            +property num_ops: int[source]

                                                            Number of different order parameters that are targeted to be calculated.

                                                            @@ -7691,7 +7691,7 @@

                                                            Submodules
                                                            -class MinimumDistanceNN(tol: float = 0.1, cutoff=10, get_all_sites=False)[source]
                                                            +class MinimumDistanceNN(tol: float = 0.1, cutoff=10, get_all_sites=False)[source]

                                                            Bases: NearNeighbors

                                                            Determine near-neighbor sites and coordination number using the nearest neighbor(s) at distance, d_min, plus all neighbors @@ -7711,7 +7711,7 @@

                                                            Submodules
                                                            -property extend_structure_molecules: bool[source]
                                                            +property extend_structure_molecules: bool[source]

                                                            Do Molecules need to be converted to Structures to use this NearNeighbors class? Note: this property is not defined for classes for which molecules_allowed is False.

                                                            @@ -7724,7 +7724,7 @@

                                                            Submodules
                                                            -get_nn_info(structure: Structure, n: int) → list[dict[str, Any]][source]
                                                            +get_nn_info(structure: Structure, n: int) → list[dict[str, Any]][source]

                                                            Get all near-neighbor sites as well as the associated image locations and weights of the site with index n using the closest neighbor distance-based method.

                                                            @@ -7751,7 +7751,7 @@

                                                            Submodules
                                                            -property molecules_allowed: bool[source]
                                                            +property molecules_allowed: bool[source]

                                                            can this NearNeighbors class be used with Molecule objects?

                                                            @@ -7763,7 +7763,7 @@

                                                            Submodules
                                                            -property structures_allowed: bool[source]
                                                            +property structures_allowed: bool[source]

                                                            can this NearNeighbors class be used with Structure objects?

                                                            @@ -7777,7 +7777,7 @@

                                                            Submodules
                                                            -class MinimumOKeeffeNN(tol: float = 0.1, cutoff=10)[source]
                                                            +class MinimumOKeeffeNN(tol: float = 0.1, cutoff=10)[source]

                                                            Bases: NearNeighbors

                                                            Determine near-neighbor sites and coordination number using the neighbor(s) at closest relative distance, d_min_OKeffee, plus some @@ -7796,7 +7796,7 @@

                                                            Submodules
                                                            -property extend_structure_molecules: bool[source]
                                                            +property extend_structure_molecules: bool[source]

                                                            Do Molecules need to be converted to Structures to use this NearNeighbors class? Note: this property is not defined for classes for which molecules_allowed is False.

                                                            @@ -7809,7 +7809,7 @@

                                                            Submodules
                                                            -get_nn_info(structure: Structure, n: int)[source]
                                                            +get_nn_info(structure: Structure, n: int)[source]

                                                            Get all near-neighbor sites as well as the associated image locations and weights of the site with index n using the closest relative neighbor distance-based method with O’Keeffe parameters.

                                                            @@ -7837,7 +7837,7 @@

                                                            Submodules
                                                            -property molecules_allowed: bool[source]
                                                            +property molecules_allowed: bool[source]

                                                            can this NearNeighbors class be used with Molecule objects?

                                                            @@ -7849,7 +7849,7 @@

                                                            Submodules
                                                            -property structures_allowed: bool[source]
                                                            +property structures_allowed: bool[source]

                                                            can this NearNeighbors class be used with Structure objects?

                                                            @@ -7863,7 +7863,7 @@

                                                            Submodules
                                                            -class MinimumVIRENN(tol: float = 0.1, cutoff=10)[source]
                                                            +class MinimumVIRENN(tol: float = 0.1, cutoff=10)[source]

                                                            Bases: NearNeighbors

                                                            Determine near-neighbor sites and coordination number using the neighbor(s) at closest relative distance, d_min_VIRE, plus some @@ -7882,7 +7882,7 @@

                                                            Submodules
                                                            -get_nn_info(structure: Structure, n: int)[source]
                                                            +get_nn_info(structure: Structure, n: int)[source]

                                                            Get all near-neighbor sites as well as the associated image locations and weights of the site with index n using the closest relative neighbor distance-based method with VIRE atomic/ionic radii.

                                                            @@ -7910,7 +7910,7 @@

                                                            Submodules
                                                            -property molecules_allowed: bool[source]
                                                            +property molecules_allowed: bool[source]

                                                            can this NearNeighbors class be used with Molecule objects?

                                                            @@ -7922,7 +7922,7 @@

                                                            Submodules
                                                            -property structures_allowed: bool[source]
                                                            +property structures_allowed: bool[source]

                                                            can this NearNeighbors class be used with Structure objects?

                                                            @@ -7936,13 +7936,13 @@

                                                            Submodules
                                                            -class NearNeighbors[source]
                                                            +class NearNeighbors[source]

                                                            Bases: object

                                                            Base class to determine near neighbors that typically include nearest neighbors and others that are within some tolerable distance.

                                                            -property extend_structure_molecules: bool[source]
                                                            +property extend_structure_molecules: bool[source]

                                                            Do Molecules need to be converted to Structures to use this NearNeighbors class? Note: this property is not defined for classes for which molecules_allowed is False.

                                                            @@ -7955,7 +7955,7 @@

                                                            Submodules
                                                            -get_all_nn_info(structure: Structure)[source]
                                                            +get_all_nn_info(structure: Structure)[source]

                                                            Get a listing of all neighbors for all sites in a structure.

                                                            Parameters:
                                                            @@ -7973,7 +7973,7 @@

                                                            Submodules
                                                            -get_bonded_structure(structure: Structure, decorate: bool = False, weights: bool = True, edge_properties: bool = False, on_disorder: Literal['take_majority_strict', 'take_majority_drop', 'take_max_species', 'error'] = 'take_majority_strict') → StructureGraph | MoleculeGraph[source]
                                                            +get_bonded_structure(structure: Structure, decorate: bool = False, weights: bool = True, edge_properties: bool = False, on_disorder: Literal['take_majority_strict', 'take_majority_drop', 'take_max_species', 'error'] = 'take_majority_strict') → StructureGraph | MoleculeGraph[source]

                                                            Obtain a StructureGraph object using this NearNeighbor class. Requires pip install networkx.

                                                            NOTE: The StructureGraph will not contain sites or bonds that are equivalent under lattice vector translations. For more details please see the following discussion: @@ -8005,7 +8005,7 @@

                                                            Submodules
                                                            -get_cn(structure: Structure, n: int, use_weights: bool = False, on_disorder: Literal['take_majority_strict', 'take_majority_drop', 'take_max_species', 'error'] = 'take_majority_strict') → float[source]
                                                            +get_cn(structure: Structure, n: int, use_weights: bool = False, on_disorder: Literal['take_majority_strict', 'take_majority_drop', 'take_max_species', 'error'] = 'take_majority_strict') → float[source]

                                                            Get coordination number, CN, of site with index n in structure.

                                                            Parameters:
                                                            @@ -8033,7 +8033,7 @@

                                                            Submodules
                                                            -get_cn_dict(structure: Structure, n: int, use_weights: bool = False)[source]
                                                            +get_cn_dict(structure: Structure, n: int, use_weights: bool = False)[source]

                                                            Get coordination number, CN, of each element bonded to site with index n in structure.

                                                            Parameters:
                                                            @@ -8057,7 +8057,7 @@

                                                            Submodules
                                                            -get_local_order_parameters(structure: Structure, n: int)[source]
                                                            +get_local_order_parameters(structure: Structure, n: int)[source]

                                                            Calculate those local structure order parameters for the given site whose ideal CN corresponds to the underlying motif (e.g., CN=4, then calculate the @@ -8085,7 +8085,7 @@

                                                            Submodules
                                                            -get_nn(structure: Structure, n: int)[source]
                                                            +get_nn(structure: Structure, n: int)[source]

                                                            Get near neighbors of site with index n in structure.

                                                            Parameters:
                                                            @@ -8106,7 +8106,7 @@

                                                            Submodules
                                                            -get_nn_images(structure: Structure, n: int)[source]
                                                            +get_nn_images(structure: Structure, n: int)[source]

                                                            Get image location of all near neighbors of site with index n in structure.

                                                            @@ -8132,7 +8132,7 @@

                                                            Submodules
                                                            -get_nn_info(structure: Structure, n: int) → list[dict][source]
                                                            +get_nn_info(structure: Structure, n: int) → list[dict][source]

                                                            Get all near-neighbor sites as well as the associated image locations and weights of the site with index n.

                                                            @@ -8162,7 +8162,7 @@

                                                            Submodules
                                                            -get_nn_shell_info(structure: Structure, site_idx, shell)[source]
                                                            +get_nn_shell_info(structure: Structure, site_idx, shell)[source]

                                                            Get a certain nearest neighbor shell for a certain site.

                                                            Determines all non-backtracking paths through the neighbor network computed by get_nn_info. The weight is determined by multiplying @@ -8197,7 +8197,7 @@

                                                            Submodules
                                                            -get_weights_of_nn_sites(structure: Structure, n: int)[source]
                                                            +get_weights_of_nn_sites(structure: Structure, n: int)[source]

                                                            Get weight associated with each near neighbor of site with index n in structure.

                                                            @@ -8218,7 +8218,7 @@

                                                            Submodules
                                                            -property molecules_allowed: bool[source]
                                                            +property molecules_allowed: bool[source]

                                                            can this NearNeighbors class be used with Molecule objects?

                                                            @@ -8230,7 +8230,7 @@

                                                            Submodules
                                                            -property structures_allowed: bool[source]
                                                            +property structures_allowed: bool[source]

                                                            can this NearNeighbors class be used with Structure objects?

                                                            @@ -8244,7 +8244,7 @@

                                                            Submodules
                                                            -class OpenBabelNN(order=True)[source]
                                                            +class OpenBabelNN(order=True)[source]

                                                            Bases: NearNeighbors

                                                            Determine near-neighbor sites and bond orders using OpenBabel API.

                                                            NOTE: This strategy is only appropriate for molecules, and not for @@ -8259,7 +8259,7 @@

                                                            Submodules
                                                            -property extend_structure_molecules: bool[source]
                                                            +property extend_structure_molecules: bool[source]

                                                            Do Molecules need to be converted to Structures to use this NearNeighbors class? Note: this property is not defined for classes for which molecules_allowed is False.

                                                            @@ -8272,7 +8272,7 @@

                                                            Submodules
                                                            -get_bonded_structure(structure: Structure, decorate: bool = False) → StructureGraph[source]
                                                            +get_bonded_structure(structure: Structure, decorate: bool = False) → StructureGraph[source]

                                                            Obtain a MoleculeGraph object using this NearNeighbor class. Requires the optional dependency networkx (pip install networkx).

                                                            @@ -8296,7 +8296,7 @@

                                                            Submodules
                                                            -get_nn_info(structure: Structure, n: int)[source]
                                                            +get_nn_info(structure: Structure, n: int)[source]

                                                            Get all near-neighbor sites and weights (orders) of bonds for a given atom.

                                                            @@ -8318,7 +8318,7 @@

                                                            Submodules
                                                            -get_nn_shell_info(structure: Structure, site_idx, shell)[source]
                                                            +get_nn_shell_info(structure: Structure, site_idx, shell)[source]

                                                            Get a certain nearest neighbor shell for a certain site.

                                                            Determines all non-backtracking paths through the neighbor network computed by get_nn_info. The weight is determined by multiplying @@ -8353,7 +8353,7 @@

                                                            Submodules
                                                            -property molecules_allowed: bool[source]
                                                            +property molecules_allowed: bool[source]

                                                            can this NearNeighbors class be used with Molecule objects?

                                                            @@ -8365,7 +8365,7 @@

                                                            Submodules
                                                            -property structures_allowed: bool[source]
                                                            +property structures_allowed: bool[source]

                                                            can this NearNeighbors class be used with Structure objects?

                                                            @@ -8379,7 +8379,7 @@

                                                            Submodules
                                                            -class ValenceIonicRadiusEvaluator(structure: Structure)[source]
                                                            +class ValenceIonicRadiusEvaluator(structure: Structure)[source]

                                                            Bases: object

                                                            Computes site valences and ionic radii for a structure using bond valence analyzer.

                                                            @@ -8390,19 +8390,19 @@

                                                            Submodules
                                                            -property radii[source]
                                                            +property radii[source]

                                                            List of ionic radii of elements in the order of sites.

                                                            -property structure[source]
                                                            +property structure[source]

                                                            Oxidation state decorated structure.

                                                            -property valences[source]
                                                            +property valences[source]

                                                            List of oxidation states of elements in the order of sites.

                                                            @@ -8410,7 +8410,7 @@

                                                            Submodules
                                                            -class VoronoiNN(tol=0, targets=None, cutoff=13.0, allow_pathological=False, weight='solid_angle', extra_nn_info=True, compute_adj_neighbors=True)[source]
                                                            +class VoronoiNN(tol=0, targets=None, cutoff=13.0, allow_pathological=False, weight='solid_angle', extra_nn_info=True, compute_adj_neighbors=True)[source]

                                                            Bases: NearNeighbors

                                                            Uses a Voronoi algorithm to determine near neighbors for each site in a structure.

                                                            @@ -8433,7 +8433,7 @@

                                                            Submodules
                                                            -get_all_nn_info(structure: Structure)[source]
                                                            +get_all_nn_info(structure: Structure)[source]
                                                            Parameters:

                                                            structure (Structure) – input structure.

                                                            @@ -8446,7 +8446,7 @@

                                                            Submodules
                                                            -get_all_voronoi_polyhedra(structure: Structure)[source]
                                                            +get_all_voronoi_polyhedra(structure: Structure)[source]

                                                            Get the Voronoi polyhedra for all site in a simulation cell.

                                                            Parameters:
                                                            @@ -8476,7 +8476,7 @@

                                                            Submodules
                                                            -get_nn_info(structure: Structure, n: int)[source]
                                                            +get_nn_info(structure: Structure, n: int)[source]

                                                            Get all near-neighbor sites as well as the associated image locations and weights of the site with index n in structure using Voronoi decomposition.

                                                            @@ -8503,7 +8503,7 @@

                                                            Submodules
                                                            -get_voronoi_polyhedra(structure: Structure, n: int)[source]
                                                            +get_voronoi_polyhedra(structure: Structure, n: int)[source]

                                                            Get a weighted polyhedra around a site.

                                                            See ref: A Proposed Rigorous Definition of Coordination Number, M. O’Keeffe, Acta Cryst. (1979). A35, 772-775

                                                            @@ -8539,7 +8539,7 @@

                                                            Submodules
                                                            -property molecules_allowed: bool[source]
                                                            +property molecules_allowed: bool[source]

                                                            can this NearNeighbors class be used with Molecule objects?

                                                            @@ -8551,7 +8551,7 @@

                                                            Submodules
                                                            -property structures_allowed: bool[source]
                                                            +property structures_allowed: bool[source]

                                                            can this NearNeighbors class be used with Structure objects?

                                                            @@ -8565,7 +8565,7 @@

                                                            Submodules
                                                            -get_neighbors_of_site_with_index(struct, n, approach='min_dist', delta=0.1, cutoff=10)[source]
                                                            +get_neighbors_of_site_with_index(struct, n, approach='min_dist', delta=0.1, cutoff=10)[source]

                                                            Get the neighbors of a given site using a specific neighbor-finding method.

                                                            Parameters:
                                                            @@ -8589,7 +8589,7 @@

                                                            Submodules
                                                            -get_okeeffe_distance_prediction(el1, el2)[source]
                                                            +get_okeeffe_distance_prediction(el1, el2)[source]

                                                            Get an estimate of the bond valence parameter (bond length) using the derived parameters from ‘Atoms Sizes and Bond Lengths in Molecules and Crystals’ (O’Keeffe & Brese, 1991). The estimate is based on two @@ -8612,7 +8612,7 @@

                                                            Submodules
                                                            -get_okeeffe_params(el_symbol)[source]
                                                            +get_okeeffe_params(el_symbol)[source]

                                                            Get the elemental parameters related to atom size and electronegativity which are used for estimating bond-valence parameters (bond length) of pairs of atoms on the basis of data provided in ‘Atoms Sizes and Bond Lengths in Molecules and Crystals’ @@ -8632,7 +8632,7 @@

                                                            Submodules
                                                            -gramschmidt(vin, uin)[source]
                                                            +gramschmidt(vin, uin)[source]

                                                            Get that part of the first input vector that is orthogonal to the second input vector. The output vector is not normalized.

                                                            @@ -8648,7 +8648,7 @@

                                                            Submodules
                                                            -metal_edge_extender(mol_graph, cutoff: float = 2.5, metals: list | tuple | None = ('Li', 'Mg', 'Ca', 'Zn', 'B', 'Al'), coordinators: list | tuple = ('O', 'N', 'F', 'S', 'Cl'))[source]
                                                            +metal_edge_extender(mol_graph, cutoff: float = 2.5, metals: list | tuple | None = ('Li', 'Mg', 'Ca', 'Zn', 'B', 'Al'), coordinators: list | tuple = ('O', 'N', 'F', 'S', 'Cl'))[source]

                                                            Identify and add missed coordinate bond edges for metals.

                                                            Parameters:
                                                            @@ -8684,7 +8684,7 @@

                                                            Submodules
                                                            -oxygen_edge_extender(mol_graph: MoleculeGraph) → MoleculeGraph[source]
                                                            +oxygen_edge_extender(mol_graph: MoleculeGraph) → MoleculeGraph[source]

                                                            Identify and add missed O-C or O-H bonds. This is particularly important when oxygen is forming three bonds, e.g. in H3O+ or XOH2+. See https://github.com/materialsproject/pymatgen/pull/2903 for details.

                                                            @@ -8703,7 +8703,7 @@

                                                            Submodules
                                                            -site_is_of_motif_type(struct, n, approach='min_dist', delta=0.1, cutoff=10, thresh=None)[source]
                                                            +site_is_of_motif_type(struct, n, approach='min_dist', delta=0.1, cutoff=10, thresh=None)[source]

                                                            Get the motif type of the site with index n in structure struct; currently featuring “tetrahedral”, “octahedral”, “bcc”, and “cp” (close-packed: fcc and hcp) as well as “square pyramidal” and @@ -8738,7 +8738,7 @@

                                                            Submodules
                                                            -solid_angle(center, coords)[source]
                                                            +solid_angle(center, coords)[source]

                                                            Helper method to calculate the solid angle of a set of coords from the center.

                                                            @@ -8756,7 +8756,7 @@

                                                            Submodules
                                                            -vol_tetra(vt1, vt2, vt3, vt4)[source]
                                                            +vol_tetra(vt1, vt2, vt3, vt4)[source]

                                                            Calculate the volume of a tetrahedron, given the four vertices of vt1, vt2, vt3 and vt4.

                                                            @@ -8789,14 +8789,14 @@

                                                            Submoduleshttps://github.com/charnley/rmsd.

                                                            -class AbstractMolAtomMapper[source]
                                                            +class AbstractMolAtomMapper[source]

                                                            Bases: MSONable, ABC

                                                            Abstract molecular atom order mapping class. A mapping will be able to find the uniform atom order of two molecules that can pair the geometrically equivalent atoms.

                                                            -classmethod from_dict(dct: dict) → Self[source]
                                                            +classmethod from_dict(dct: dict) → Self[source]
                                                            Parameters:

                                                            dct (dict) – Dict representation.

                                                            @@ -8809,7 +8809,7 @@

                                                            Submodules
                                                            -abstract get_molecule_hash(mol)[source]
                                                            +abstract get_molecule_hash(mol)[source]

                                                            Defines a hash for molecules. This allows molecules to be grouped efficiently for comparison.

                                                            @@ -8824,7 +8824,7 @@

                                                            Submodules
                                                            -abstract uniform_labels(mol1, mol2)[source]
                                                            +abstract uniform_labels(mol1, mol2)[source]

                                                            Pair the geometrically equivalent atoms of the molecules.

                                                            Parameters:
                                                            @@ -8854,7 +8854,7 @@

                                                            Submodules
                                                            -class BruteForceOrderMatcher(target: Molecule)[source]
                                                            +class BruteForceOrderMatcher(target: Molecule)[source]

                                                            Bases: KabschMatcher

                                                            Finding the best match between molecules by selecting molecule order with the smallest RMSD from all the possible order combinations.

                                                            @@ -8869,7 +8869,7 @@

                                                            Submodules
                                                            -fit(p: Molecule, ignore_warning=False)[source]
                                                            +fit(p: Molecule, ignore_warning=False)[source]

                                                            Order, rotate and transform p molecule according to the best match.

                                                            A ValueError will be raised when the total number of possible combinations become unfeasible (more than a million combinations).

                                                            @@ -8892,7 +8892,7 @@

                                                            Submodules
                                                            -match(mol: Molecule, ignore_warning: bool = False) → tuple[ndarray, ndarray, ndarray, float][source]
                                                            +match(mol: Molecule, ignore_warning: bool = False) → tuple[ndarray, ndarray, ndarray, float][source]

                                                            Similar as KabschMatcher.match but this method also finds the order of atoms which belongs to the best match.

                                                            A ValueError will be raised when the total number of possible combinations @@ -8918,7 +8918,7 @@

                                                            Submodules
                                                            -static permutations(atoms)[source]
                                                            +static permutations(atoms)[source]

                                                            Generate all the possible permutations of atom order. To achieve better performance all the cases where the atoms are different has been ignored.

                                                            @@ -8927,7 +8927,7 @@

                                                            Submodules
                                                            -class GeneticOrderMatcher(target: Molecule, threshold: float)[source]
                                                            +class GeneticOrderMatcher(target: Molecule, threshold: float)[source]

                                                            Bases: KabschMatcher

                                                            This method was inspired by genetic algorithms and tries to match molecules based on their already matched fragments.

                                                            @@ -8956,7 +8956,7 @@

                                                            Submodules
                                                            -fit(p: Molecule)[source]
                                                            +fit(p: Molecule)[source]

                                                            Order, rotate and transform all of the matched p molecule according to the given threshold.

                                                            @@ -8979,7 +8979,7 @@

                                                            Submodules
                                                            -match(p: Molecule)[source]
                                                            +match(p: Molecule)[source]

                                                            Similar as KabschMatcher.match but this method also finds all of the possible atomic orders according to the threshold.

                                                            @@ -9000,7 +9000,7 @@

                                                            Submodules
                                                            -permutations(p: Molecule)[source]
                                                            +permutations(p: Molecule)[source]

                                                            Generate all of possible permutations of atom order according the threshold.

                                                            Parameters:
                                                            @@ -9016,7 +9016,7 @@

                                                            Submodules
                                                            -class HungarianOrderMatcher(target: Molecule)[source]
                                                            +class HungarianOrderMatcher(target: Molecule)[source]

                                                            Bases: KabschMatcher

                                                            Pre-align the molecules based on their principal inertia axis and then re-orders the input atom list using the Hungarian method.

                                                            @@ -9032,7 +9032,7 @@

                                                            Submodules
                                                            -fit(p: Molecule)[source]
                                                            +fit(p: Molecule)[source]

                                                            Order, rotate and transform p molecule according to the best match.

                                                            Parameters:
                                                            @@ -9050,7 +9050,7 @@

                                                            Submodules
                                                            -static get_principal_axis(coords, weights)[source]
                                                            +static get_principal_axis(coords, weights)[source]

                                                            Get the molecule’s principal axis.

                                                            Parameters:
                                                            @@ -9067,7 +9067,7 @@

                                                            Submodules
                                                            -match(p: Molecule)[source]
                                                            +match(p: Molecule)[source]

                                                            Similar as KabschMatcher.match but this method also finds the order of atoms which belongs to the best match.

                                                            @@ -9088,7 +9088,7 @@

                                                            Submodules
                                                            -static permutations(p_atoms, p_centroid, p_weights, q_atoms, q_centroid, q_weights)[source]
                                                            +static permutations(p_atoms, p_centroid, p_weights, q_atoms, q_centroid, q_weights)[source]

                                                            Generate two possible permutations of atom order. This method uses the principle component of the inertia tensor to pre-align the molecules and hungarian method to determine the order. There are always two possible permutation depending on the way to pre-aligning the molecules.

                                                            @@ -9111,7 +9111,7 @@

                                                            Submodules
                                                            -static rotation_matrix_vectors(v1, v2)[source]
                                                            +static rotation_matrix_vectors(v1, v2)[source]

                                                            Get the rotation matrix that rotates v1 onto v2 using Rodrigues’ rotation formula.

                                                            See more: https://math.stackexchange.com/a/476311

                                                            @@ -9132,7 +9132,7 @@

                                                            Submodules
                                                            -class InchiMolAtomMapper(angle_tolerance=10.0)[source]
                                                            +class InchiMolAtomMapper(angle_tolerance=10.0)[source]

                                                            Bases: AbstractMolAtomMapper

                                                            Pair atoms by inchi labels.

                                                            @@ -9142,13 +9142,13 @@

                                                            Submodules
                                                            -as_dict()[source]
                                                            +as_dict()[source]

                                                            Get MSONable dict.

                                                            -classmethod from_dict(dct: dict) → Self[source]
                                                            +classmethod from_dict(dct: dict) → Self[source]
                                                            Parameters:

                                                            dct (dict) – Dict Representation.

                                                            @@ -9161,13 +9161,13 @@

                                                            Submodules
                                                            -get_molecule_hash(mol)[source]
                                                            +get_molecule_hash(mol)[source]

                                                            Return inchi as molecular hash.

                                                            -uniform_labels(mol1, mol2)[source]
                                                            +uniform_labels(mol1, mol2)[source]
                                                            Parameters:
                                                              @@ -9185,18 +9185,18 @@

                                                              Submodules
                                                              -class IsomorphismMolAtomMapper[source]
                                                              +class IsomorphismMolAtomMapper[source]

                                                              Bases: AbstractMolAtomMapper

                                                              Pair atoms by isomorphism permutations in the OpenBabel::OBAlign class.

                                                              -as_dict()[source]
                                                              +as_dict()[source]

                                                              Get MSONable dict.

                                                              -classmethod from_dict(dct: dict) → Self[source]
                                                              +classmethod from_dict(dct: dict) → Self[source]
                                                              Parameters:

                                                              dct (dict) – Dict representation.

                                                              @@ -9209,13 +9209,13 @@

                                                              Submodules
                                                              -get_molecule_hash(mol)[source]
                                                              +get_molecule_hash(mol)[source]

                                                              Return inchi as molecular hash.

                                                              -uniform_labels(mol1, mol2)[source]
                                                              +uniform_labels(mol1, mol2)[source]

                                                              Pair the geometrically equivalent atoms of the molecules. Calculate RMSD on all possible isomorphism mappings and return mapping with the least RMSD.

                                                              @@ -9247,7 +9247,7 @@

                                                              Submodules
                                                              -class KabschMatcher(target: Molecule)[source]
                                                              +class KabschMatcher(target: Molecule)[source]

                                                              Bases: MSONable

                                                              Molecule matcher using Kabsch algorithm.

                                                              The Kabsch algorithm capable aligning two molecules by finding the parameters @@ -9264,7 +9264,7 @@

                                                              Submodules
                                                              -fit(p: Molecule)[source]
                                                              +fit(p: Molecule)[source]

                                                              Rotate and transform p molecule according to the best match.

                                                              Parameters:
                                                              @@ -9282,7 +9282,7 @@

                                                              Submodules
                                                              -static kabsch(P: ndarray, Q: ndarray)[source]
                                                              +static kabsch(P: ndarray, Q: ndarray)[source]

                                                              The Kabsch algorithm is a method for calculating the optimal rotation matrix that minimizes the root mean squared deviation (RMSD) between two paired sets of points P and Q, centered around the their centroid.

                                                              @@ -9307,7 +9307,7 @@

                                                              Submodules
                                                              -match(p: Molecule)[source]
                                                              +match(p: Molecule)[source]

                                                              Using the Kabsch algorithm the alignment of two molecules (P, Q) happens in three steps: - translate the P and Q into their centroid @@ -9337,7 +9337,7 @@

                                                              Submodules
                                                              -class MoleculeMatcher(tolerance: float = 0.01, mapper=None)[source]
                                                              +class MoleculeMatcher(tolerance: float = 0.01, mapper=None)[source]

                                                              Bases: MSONable

                                                              Match molecules and identify whether molecules are the same.

                                                              @@ -9352,13 +9352,13 @@

                                                              Submodules
                                                              -as_dict()[source]
                                                              +as_dict()[source]

                                                              Get MSONable dict.

                                                              -fit(mol1, mol2)[source]
                                                              +fit(mol1, mol2)[source]

                                                              Fit two molecules.

                                                              Parameters:
                                                              @@ -9378,7 +9378,7 @@

                                                              Submodules
                                                              -classmethod from_dict(dct: dict) → Self[source]
                                                              +classmethod from_dict(dct: dict) → Self[source]
                                                              Parameters:

                                                              dct (dict) – Dict representation.

                                                              @@ -9391,7 +9391,7 @@

                                                              Submodules
                                                              -get_rmsd(mol1, mol2)[source]
                                                              +get_rmsd(mol1, mol2)[source]

                                                              Get RMSD between two molecule with arbitrary atom order.

                                                              Returns:
                                                              @@ -9403,7 +9403,7 @@

                                                              Submodules
                                                              -group_molecules(mol_list)[source]
                                                              +group_molecules(mol_list)[source]

                                                              Group molecules by structural equality.

                                                              Parameters:
                                                              @@ -9431,20 +9431,20 @@

                                                              Submodules
                                                              -class CovalentRadius[source]
                                                              +class CovalentRadius[source]

                                                              Bases: object

                                                              Covalent radius of the elements.

                                                              Beatriz C. et al. Dalton Trans. 2008, 2832-2838. https://doi.org/10.1039/b801115j

                                                              -radius: ClassVar = {'Ac': 2.15, 'Ag': 1.45, 'Al': 1.21, 'Am': 1.8, 'Ar': 1.06, 'As': 1.19, 'At': 1.5, 'Au': 1.36, 'B': 0.84, 'Ba': 2.15, 'Be': 0.96, 'Bi': 1.48, 'Br': 1.2, 'C': 0.73, 'Ca': 1.76, 'Cd': 1.44, 'Ce': 2.04, 'Cl': 1.02, 'Cm': 1.69, 'Co': 1.38, 'Cr': 1.39, 'Cs': 2.44, 'Cu': 1.32, 'Dy': 1.92, 'Er': 1.89, 'Eu': 1.98, 'F': 0.57, 'Fe': 1.42, 'Fr': 2.6, 'Ga': 1.22, 'Gd': 1.96, 'Ge': 1.2, 'H': 0.31, 'He': 0.28, 'Hf': 1.75, 'Hg': 1.32, 'Ho': 1.92, 'I': 1.39, 'In': 1.42, 'Ir': 1.41, 'K': 2.03, 'Kr': 1.16, 'La': 2.07, 'Li': 1.28, 'Lu': 1.87, 'Mg': 1.41, 'Mn': 1.5, 'Mo': 1.54, 'N': 0.71, 'Na': 1.66, 'Nb': 1.64, 'Nd': 2.01, 'Ne': 0.58, 'Ni': 1.24, 'Np': 1.9, 'O': 0.66, 'Os': 1.44, 'P': 1.07, 'Pa': 2, 'Pb': 1.46, 'Pd': 1.39, 'Pm': 1.99, 'Po': 1.4, 'Pr': 2.03, 'Pt': 1.36, 'Pu': 1.87, 'Ra': 2.21, 'Rb': 2.2, 'Re': 1.51, 'Rh': 1.42, 'Rn': 1.5, 'Ru': 1.46, 'S': 1.05, 'Sb': 1.39, 'Sc': 1.7, 'Se': 1.2, 'Si': 1.11, 'Sm': 1.98, 'Sn': 1.39, 'Sr': 1.95, 'Ta': 1.7, 'Tb': 1.94, 'Tc': 1.47, 'Te': 1.38, 'Th': 2.06, 'Ti': 1.6, 'Tl': 1.45, 'Tm': 1.9, 'U': 1.96, 'V': 1.53, 'W': 1.62, 'Xe': 1.4, 'Y': 1.9, 'Yb': 1.87, 'Zn': 1.22, 'Zr': 1.75}[source]
                                                              +radius: ClassVar = {'Ac': 2.15, 'Ag': 1.45, 'Al': 1.21, 'Am': 1.8, 'Ar': 1.06, 'As': 1.19, 'At': 1.5, 'Au': 1.36, 'B': 0.84, 'Ba': 2.15, 'Be': 0.96, 'Bi': 1.48, 'Br': 1.2, 'C': 0.73, 'Ca': 1.76, 'Cd': 1.44, 'Ce': 2.04, 'Cl': 1.02, 'Cm': 1.69, 'Co': 1.38, 'Cr': 1.39, 'Cs': 2.44, 'Cu': 1.32, 'Dy': 1.92, 'Er': 1.89, 'Eu': 1.98, 'F': 0.57, 'Fe': 1.42, 'Fr': 2.6, 'Ga': 1.22, 'Gd': 1.96, 'Ge': 1.2, 'H': 0.31, 'He': 0.28, 'Hf': 1.75, 'Hg': 1.32, 'Ho': 1.92, 'I': 1.39, 'In': 1.42, 'Ir': 1.41, 'K': 2.03, 'Kr': 1.16, 'La': 2.07, 'Li': 1.28, 'Lu': 1.87, 'Mg': 1.41, 'Mn': 1.5, 'Mo': 1.54, 'N': 0.71, 'Na': 1.66, 'Nb': 1.64, 'Nd': 2.01, 'Ne': 0.58, 'Ni': 1.24, 'Np': 1.9, 'O': 0.66, 'Os': 1.44, 'P': 1.07, 'Pa': 2, 'Pb': 1.46, 'Pd': 1.39, 'Pm': 1.99, 'Po': 1.4, 'Pr': 2.03, 'Pt': 1.36, 'Pu': 1.87, 'Ra': 2.21, 'Rb': 2.2, 'Re': 1.51, 'Rh': 1.42, 'Rn': 1.5, 'Ru': 1.46, 'S': 1.05, 'Sb': 1.39, 'Sc': 1.7, 'Se': 1.2, 'Si': 1.11, 'Sm': 1.98, 'Sn': 1.39, 'Sr': 1.95, 'Ta': 1.7, 'Tb': 1.94, 'Tc': 1.47, 'Te': 1.38, 'Th': 2.06, 'Ti': 1.6, 'Tl': 1.45, 'Tm': 1.9, 'U': 1.96, 'V': 1.53, 'W': 1.62, 'Xe': 1.4, 'Y': 1.9, 'Yb': 1.87, 'Zn': 1.22, 'Zr': 1.75}[source]

                                                              -class MoleculeStructureComparator(bond_length_cap=0.3, covalent_radius={'Ac': 2.15, 'Ag': 1.45, 'Al': 1.21, 'Am': 1.8, 'Ar': 1.06, 'As': 1.19, 'At': 1.5, 'Au': 1.36, 'B': 0.84, 'Ba': 2.15, 'Be': 0.96, 'Bi': 1.48, 'Br': 1.2, 'C': 0.73, 'Ca': 1.76, 'Cd': 1.44, 'Ce': 2.04, 'Cl': 1.02, 'Cm': 1.69, 'Co': 1.38, 'Cr': 1.39, 'Cs': 2.44, 'Cu': 1.32, 'Dy': 1.92, 'Er': 1.89, 'Eu': 1.98, 'F': 0.57, 'Fe': 1.42, 'Fr': 2.6, 'Ga': 1.22, 'Gd': 1.96, 'Ge': 1.2, 'H': 0.31, 'He': 0.28, 'Hf': 1.75, 'Hg': 1.32, 'Ho': 1.92, 'I': 1.39, 'In': 1.42, 'Ir': 1.41, 'K': 2.03, 'Kr': 1.16, 'La': 2.07, 'Li': 1.28, 'Lu': 1.87, 'Mg': 1.41, 'Mn': 1.5, 'Mo': 1.54, 'N': 0.71, 'Na': 1.66, 'Nb': 1.64, 'Nd': 2.01, 'Ne': 0.58, 'Ni': 1.24, 'Np': 1.9, 'O': 0.66, 'Os': 1.44, 'P': 1.07, 'Pa': 2, 'Pb': 1.46, 'Pd': 1.39, 'Pm': 1.99, 'Po': 1.4, 'Pr': 2.03, 'Pt': 1.36, 'Pu': 1.87, 'Ra': 2.21, 'Rb': 2.2, 'Re': 1.51, 'Rh': 1.42, 'Rn': 1.5, 'Ru': 1.46, 'S': 1.05, 'Sb': 1.39, 'Sc': 1.7, 'Se': 1.2, 'Si': 1.11, 'Sm': 1.98, 'Sn': 1.39, 'Sr': 1.95, 'Ta': 1.7, 'Tb': 1.94, 'Tc': 1.47, 'Te': 1.38, 'Th': 2.06, 'Ti': 1.6, 'Tl': 1.45, 'Tm': 1.9, 'U': 1.96, 'V': 1.53, 'W': 1.62, 'Xe': 1.4, 'Y': 1.9, 'Yb': 1.87, 'Zn': 1.22, 'Zr': 1.75}, priority_bonds=(), priority_cap=0.8, ignore_ionic_bond=True, bond_13_cap=0.05)[source]
                                                              +class MoleculeStructureComparator(bond_length_cap=0.3, covalent_radius={'Ac': 2.15, 'Ag': 1.45, 'Al': 1.21, 'Am': 1.8, 'Ar': 1.06, 'As': 1.19, 'At': 1.5, 'Au': 1.36, 'B': 0.84, 'Ba': 2.15, 'Be': 0.96, 'Bi': 1.48, 'Br': 1.2, 'C': 0.73, 'Ca': 1.76, 'Cd': 1.44, 'Ce': 2.04, 'Cl': 1.02, 'Cm': 1.69, 'Co': 1.38, 'Cr': 1.39, 'Cs': 2.44, 'Cu': 1.32, 'Dy': 1.92, 'Er': 1.89, 'Eu': 1.98, 'F': 0.57, 'Fe': 1.42, 'Fr': 2.6, 'Ga': 1.22, 'Gd': 1.96, 'Ge': 1.2, 'H': 0.31, 'He': 0.28, 'Hf': 1.75, 'Hg': 1.32, 'Ho': 1.92, 'I': 1.39, 'In': 1.42, 'Ir': 1.41, 'K': 2.03, 'Kr': 1.16, 'La': 2.07, 'Li': 1.28, 'Lu': 1.87, 'Mg': 1.41, 'Mn': 1.5, 'Mo': 1.54, 'N': 0.71, 'Na': 1.66, 'Nb': 1.64, 'Nd': 2.01, 'Ne': 0.58, 'Ni': 1.24, 'Np': 1.9, 'O': 0.66, 'Os': 1.44, 'P': 1.07, 'Pa': 2, 'Pb': 1.46, 'Pd': 1.39, 'Pm': 1.99, 'Po': 1.4, 'Pr': 2.03, 'Pt': 1.36, 'Pu': 1.87, 'Ra': 2.21, 'Rb': 2.2, 'Re': 1.51, 'Rh': 1.42, 'Rn': 1.5, 'Ru': 1.46, 'S': 1.05, 'Sb': 1.39, 'Sc': 1.7, 'Se': 1.2, 'Si': 1.11, 'Sm': 1.98, 'Sn': 1.39, 'Sr': 1.95, 'Ta': 1.7, 'Tb': 1.94, 'Tc': 1.47, 'Te': 1.38, 'Th': 2.06, 'Ti': 1.6, 'Tl': 1.45, 'Tm': 1.9, 'U': 1.96, 'V': 1.53, 'W': 1.62, 'Xe': 1.4, 'Y': 1.9, 'Yb': 1.87, 'Zn': 1.22, 'Zr': 1.75}, priority_bonds=(), priority_cap=0.8, ignore_ionic_bond=True, bond_13_cap=0.05)[source]

                                                              Bases: MSONable

                                                              Check whether the connection tables of the two molecules are the same. The atom in the two molecule must be paired accordingly.

                                                              @@ -9467,7 +9467,7 @@

                                                              Submodules
                                                              -are_equal(mol1, mol2) → bool[source]
                                                              +are_equal(mol1, mol2) → bool[source]

                                                              Compare the bond table of the two molecules.

                                                              Parameters:
                                                              @@ -9481,13 +9481,13 @@

                                                              Submodules
                                                              -as_dict()[source]
                                                              +as_dict()[source]

                                                              Get MSONable dict.

                                                              -classmethod from_dict(dct: dict) → Self[source]
                                                              +classmethod from_dict(dct: dict) → Self[source]
                                                              Parameters:

                                                              dct (dict) – Dict representation.

                                                              @@ -9500,7 +9500,7 @@

                                                              Submodules
                                                              -static get_13_bonds(priority_bonds)[source]
                                                              +static get_13_bonds(priority_bonds)[source]
                                                              Parameters:

                                                              priority_bonds (list[tuple]) – 12 bonds

                                                              @@ -9516,12 +9516,12 @@

                                                              Submodules
                                                              -halogen_list = ('F', 'Cl', 'Br', 'I')[source]
                                                              +halogen_list = ('F', 'Cl', 'Br', 'I')[source]

                                                              -ionic_element_list = ('Na', 'Mg', 'Al', 'Sc', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Rb', 'Sr')[source]
                                                              +ionic_element_list = ('Na', 'Mg', 'Al', 'Sc', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Rb', 'Sr')[source]

                                                              @@ -9532,7 +9532,7 @@

                                                              Submodules
                                                              -class ChemicalShielding(cs_matrix, vscale=None)[source]
                                                              +class ChemicalShielding(cs_matrix, vscale=None)[source]

                                                              Bases: SquareTensor

                                                              This class extends the SquareTensor to perform extra analysis unique to NMR Chemical shielding tensors.

                                                              @@ -9557,30 +9557,30 @@

                                                              Submodules
                                                              -class HaeberlenNotation(sigma_iso, delta_sigma_iso, zeta, eta)[source]
                                                              +class HaeberlenNotation(sigma_iso, delta_sigma_iso, zeta, eta)[source]

                                                              Bases: NamedTuple

                                                              Create new instance of HaeberlenNotation(sigma_iso, delta_sigma_iso, zeta, eta)

                                                              -delta_sigma_iso: Any[source]
                                                              +delta_sigma_iso: Any[source]

                                                              Alias for field number 1

                                                              -eta: Any[source]
                                                              +eta: Any[source]

                                                              Alias for field number 3

                                                              -sigma_iso: Any[source]
                                                              +sigma_iso: Any[source]

                                                              Alias for field number 0

                                                              -zeta: Any[source]
                                                              +zeta: Any[source]

                                                              Alias for field number 2

                                                              @@ -9588,24 +9588,24 @@

                                                              Submodules
                                                              -class MarylandNotation(sigma_iso, omega, kappa)[source]
                                                              +class MarylandNotation(sigma_iso, omega, kappa)[source]

                                                              Bases: NamedTuple

                                                              Create new instance of MarylandNotation(sigma_iso, omega, kappa)

                                                              -kappa: Any[source]
                                                              +kappa: Any[source]

                                                              Alias for field number 2

                                                              -omega: Any[source]
                                                              +omega: Any[source]

                                                              Alias for field number 1

                                                              -sigma_iso: Any[source]
                                                              +sigma_iso: Any[source]

                                                              Alias for field number 0

                                                              @@ -9613,30 +9613,30 @@

                                                              Submodules
                                                              -class MehringNotation(sigma_iso, sigma_11, sigma_22, sigma_33)[source]
                                                              +class MehringNotation(sigma_iso, sigma_11, sigma_22, sigma_33)[source]

                                                              Bases: NamedTuple

                                                              Create new instance of MehringNotation(sigma_iso, sigma_11, sigma_22, sigma_33)

                                                              -sigma_11: Any[source]
                                                              +sigma_11: Any[source]

                                                              Alias for field number 1

                                                              -sigma_22: Any[source]
                                                              +sigma_22: Any[source]

                                                              Alias for field number 2

                                                              -sigma_33: Any[source]
                                                              +sigma_33: Any[source]

                                                              Alias for field number 3

                                                              -sigma_iso: Any[source]
                                                              +sigma_iso: Any[source]

                                                              Alias for field number 0

                                                              @@ -9644,7 +9644,7 @@

                                                              Submodules
                                                              -classmethod from_maryland_notation(sigma_iso, omega, kappa) → Self[source]
                                                              +classmethod from_maryland_notation(sigma_iso, omega, kappa) → Self[source]

                                                              Initialize from Maryland notation.

                                                              Parameters:
                                                              @@ -9662,25 +9662,25 @@

                                                              Submodules
                                                              -property haeberlen_values[source]
                                                              +property haeberlen_values[source]

                                                              The Chemical shielding tensor in Haeberlen Notation.

                                                              -property maryland_values[source]
                                                              +property maryland_values[source]

                                                              The Chemical shielding tensor in Maryland Notation.

                                                              -property mehring_values[source]
                                                              +property mehring_values[source]

                                                              The Chemical shielding tensor in Mehring Notation.

                                                              -property principal_axis_system[source]
                                                              +property principal_axis_system[source]

                                                              A chemical shielding tensor aligned to the principle axis system so that only the 3 diagonal components are non-zero.

                                                              @@ -9689,7 +9689,7 @@

                                                              Submodules
                                                              -class ElectricFieldGradient(efg_matrix, vscale=None)[source]
                                                              +class ElectricFieldGradient(efg_matrix, vscale=None)[source]

                                                              Bases: SquareTensor

                                                              This class extends the SquareTensor to perform extra analysis unique to NMR Electric Field Gradient tensors in units of V/Angstrom^2.

                                                              @@ -9712,31 +9712,31 @@

                                                              Submodules
                                                              -property V_xx[source]
                                                              +property V_xx[source]

                                                              First diagonal element.

                                                              -property V_yy[source]
                                                              +property V_yy[source]

                                                              Second diagonal element.

                                                              -property V_zz[source]
                                                              +property V_zz[source]

                                                              Third diagonal element.

                                                              -property asymmetry[source]
                                                              +property asymmetry[source]

                                                              Asymmetry of the electric field tensor defined as (V_yy - V_xx)/V_zz.

                                                              -coupling_constant(specie)[source]
                                                              +coupling_constant(specie)[source]

                                                              Compute the coupling constant C_q as defined in:

                                                              Wasylishen R E, Ashbrook S E, Wimperis S. NMR of quadrupolar nuclei @@ -9765,7 +9765,7 @@

                                                              Submodules
                                                              -property principal_axis_system[source]
                                                              +property principal_axis_system[source]

                                                              An electric field gradient tensor aligned to the principle axis system so that only the 3 diagonal components are non-zero.

                                                              @@ -9778,7 +9778,7 @@

                                                              Submodules
                                                              -class CompoundPhaseDiagram(entries, terminal_compositions, normalize_terminal_compositions=True)[source]
                                                              +class CompoundPhaseDiagram(entries, terminal_compositions, normalize_terminal_compositions=True)[source]

                                                              Bases: PhaseDiagram

                                                              Generates phase diagrams from compounds as terminations instead of elements.

                                                              @@ -9802,18 +9802,18 @@

                                                              Submodules
                                                              -amount_tol = 1e-05[source]
                                                              +amount_tol = 1e-05[source]

                                                              -as_dict()[source]
                                                              +as_dict()[source]

                                                              Get MSONable dict representation of CompoundPhaseDiagram.

                                                              -classmethod from_dict(dct: dict) → Self[source]
                                                              +classmethod from_dict(dct: dict) → Self[source]
                                                              Parameters:

                                                              dct (dict) – dictionary representation of CompoundPhaseDiagram.

                                                              @@ -9826,7 +9826,7 @@

                                                              Submodules
                                                              -transform_entries(entries, terminal_compositions)[source]
                                                              +transform_entries(entries, terminal_compositions)[source]

                                                              Method to transform all entries to the composition coordinate in the terminal compositions. If the entry does not fall within the space defined by the terminal compositions, they are excluded. For example, @@ -9849,7 +9849,7 @@

                                                              Submodules
                                                              -class GrandPotPDEntry(entry, chempots, name=None)[source]
                                                              +class GrandPotPDEntry(entry, chempots, name=None)[source]

                                                              Bases: PDEntry

                                                              A grand potential pd entry object encompassing all relevant data for phase diagrams. Chemical potentials are given as a element-chemical potential @@ -9866,13 +9866,13 @@

                                                              Submodules
                                                              -as_dict()[source]
                                                              +as_dict()[source]

                                                              Get MSONable dict representation of GrandPotPDEntry.

                                                              -property chemical_energy[source]
                                                              +property chemical_energy[source]

                                                              The chemical energy term mu*N in the grand potential.

                                                              Returns:
                                                              @@ -9883,7 +9883,7 @@

                                                              Submodules
                                                              -property composition: Composition[source]
                                                              +property composition: Composition[source]

                                                              The composition after removing free species.

                                                              Returns:
                                                              @@ -9894,13 +9894,13 @@

                                                              Submodules
                                                              -property energy: float[source]
                                                              +property energy: float[source]

                                                              Grand potential energy.

                                                              -classmethod from_dict(dct: dict) → Self[source]
                                                              +classmethod from_dict(dct: dict) → Self[source]
                                                              Parameters:

                                                              dct (dict) – dictionary representation of GrandPotPDEntry.

                                                              @@ -9915,7 +9915,7 @@

                                                              Submodules
                                                              -class GrandPotentialPhaseDiagram(entries, chempots, elements=None, *, computed_data=None)[source]
                                                              +class GrandPotentialPhaseDiagram(entries, chempots, elements=None, *, computed_data=None)[source]

                                                              Bases: PhaseDiagram

                                                              A class representing a Grand potential phase diagram. Grand potential phase diagrams are essentially phase diagrams that are open to one or more @@ -9954,13 +9954,13 @@

                                                              Submodules
                                                              -as_dict()[source]
                                                              +as_dict()[source]

                                                              Get MSONable dict representation of GrandPotentialPhaseDiagram.

                                                              -classmethod from_dict(dct: dict) → Self[source]
                                                              +classmethod from_dict(dct: dict) → Self[source]
                                                              Parameters:

                                                              dct (dict) – dictionary representation of GrandPotentialPhaseDiagram.

                                                              @@ -9975,12 +9975,12 @@

                                                              Submodules
                                                              -class PDEntry(composition: Composition, energy: float, name: str | None = None, attribute: object = None)[source]
                                                              +class PDEntry(composition: Composition, energy: float, name: str | None = None, attribute: object = None)[source]

                                                              Bases: Entry

                                                              An object encompassing all relevant data for phase diagrams.

                                                              -composition[source]
                                                              +composition[source]

                                                              The composition associated with the PDEntry.

                                                              Type:
                                                              @@ -9991,7 +9991,7 @@

                                                              Submodules
                                                              -energy[source]
                                                              +energy[source]

                                                              The energy associated with the entry.

                                                              Type:
                                                              @@ -10002,7 +10002,7 @@

                                                              Submodules
                                                              -name[source]
                                                              +name[source]

                                                              A name for the entry. This is the string shown in the phase diagrams. By default, this is the reduced formula for the composition, but can be set to some other string for display purposes.

                                                              @@ -10015,7 +10015,7 @@

                                                              Submodules
                                                              -attribute[source]
                                                              +attribute[source]

                                                              A arbitrary attribute. Can be used to specify that the entry is a newly found compound, or to specify a particular label for the entry, etc. An attribute can be anything but must be MSONable.

                                                              @@ -10039,19 +10039,19 @@

                                                              Submodules
                                                              -as_dict()[source]
                                                              +as_dict()[source]

                                                              Get MSONable dict representation of PDEntry.

                                                              -property energy: float[source]
                                                              +property energy: float[source]

                                                              The entry’s energy.

                                                              -classmethod from_dict(dct: dict) → Self[source]
                                                              +classmethod from_dict(dct: dict) → Self[source]
                                                              Parameters:

                                                              dct (dict) – dictionary representation of PDEntry.

                                                              @@ -10066,7 +10066,7 @@

                                                              Submodules
                                                              -class PDPlotter(phasediagram: PhaseDiagram, show_unstable: float = 0.2, backend: Literal['plotly', 'matplotlib'] = 'plotly', ternary_style: Literal['2d', '3d'] = '2d', **plotkwargs)[source]
                                                              +class PDPlotter(phasediagram: PhaseDiagram, show_unstable: float = 0.2, backend: Literal['plotly', 'matplotlib'] = 'plotly', ternary_style: Literal['2d', '3d'] = '2d', **plotkwargs)[source]

                                                              Bases: object

                                                              A plotting class for compositional phase diagrams.

                                                              To use, initialize this class with a PhaseDiagram object containing 1-4 components @@ -10102,7 +10102,7 @@

                                                              Submodules
                                                              -get_chempot_range_map_plot(elements, referenced=True)[source]
                                                              +get_chempot_range_map_plot(elements, referenced=True)[source]

                                                              Get a plot of the chemical potential range _map. Currently works only for 3-component PDs.

                                                              Note: this functionality is now included in the ChemicalPotentialDiagram @@ -10129,7 +10129,7 @@

                                                              Submodules
                                                              -get_contour_pd_plot()[source]
                                                              +get_contour_pd_plot()[source]

                                                              Plot a contour phase diagram plot, where phase triangles are colored according to degree of instability by interpolation. Currently only works for 3-component phase diagrams.

                                                              @@ -10142,7 +10142,7 @@

                                                              Submodules
                                                              -get_plot(label_stable: bool = True, label_unstable: bool = True, ordering: Sequence[str] | None = None, energy_colormap=None, process_attributes: bool = False, ax: plt.Axes = None, label_uncertainties: bool = False, fill: bool = True, highlight_entries: Collection[PDEntry] | None = None) → go.Figure | plt.Axes[source]
                                                              +get_plot(label_stable: bool = True, label_unstable: bool = True, ordering: Sequence[str] | None = None, energy_colormap=None, process_attributes: bool = False, ax: plt.Axes = None, label_uncertainties: bool = False, fill: bool = True, highlight_entries: Collection[PDEntry] | None = None) → go.Figure | plt.Axes[source]
                                                              Parameters:
                                                                @@ -10175,7 +10175,7 @@

                                                                Submodules
                                                                -property pd_plot_data[source]
                                                                +property pd_plot_data[source]

                                                                Plotting data for phase diagram. Cached for repetitive calls.

                                                                2-comp - Full hull with energies 3/4-comp - Projection into 2D or 3D Gibbs triangles

                                                                @@ -10205,7 +10205,7 @@

                                                                Submodules
                                                                -plot_chempot_range_map(elements, referenced=True) → None[source]
                                                                +plot_chempot_range_map(elements, referenced=True) → None[source]

                                                                Plot the chemical potential range _map using matplotlib. Currently works only for 3-component PDs. This shows the plot but does not return it.

                                                                Note: this functionality is now included in the ChemicalPotentialDiagram @@ -10226,7 +10226,7 @@

                                                                Submodules
                                                                -plot_element_profile(element, comp, show_label_index=None, xlim=5)[source]
                                                                +plot_element_profile(element, comp, show_label_index=None, xlim=5)[source]

                                                                Draw the element profile plot for a composition varying different chemical potential of an element.

                                                                X value is the negative value of the chemical potential reference to @@ -10260,7 +10260,7 @@

                                                                Submodules
                                                                -show(*args, **kwargs) → None[source]
                                                                +show(*args, **kwargs) → None[source]

                                                                Draw the phase diagram with the provided arguments and display it. This shows the figure but does not return it.

                                                                @@ -10275,7 +10275,7 @@

                                                                Submodules
                                                                -write_image(stream: str | StringIO, image_format: str = 'svg', **kwargs) → None[source]
                                                                +write_image(stream: str | StringIO, image_format: str = 'svg', **kwargs) → None[source]

                                                                Directly save the plot to a file. This is a wrapper for calling plt.savefig() or fig.write_image(), depending on the backend. For more customization, it is recommended to call those methods directly.

                                                                @@ -10295,7 +10295,7 @@

                                                                Submodules
                                                                -class PatchedPhaseDiagram(entries: Sequence[PDEntry] | set[PDEntry], elements: Sequence[Element] | None = None, keep_all_spaces: bool = False, verbose: bool = False)[source]
                                                                +class PatchedPhaseDiagram(entries: Sequence[PDEntry] | set[PDEntry], elements: Sequence[Element] | None = None, keep_all_spaces: bool = False, verbose: bool = False)[source]

                                                                Bases: PhaseDiagram

                                                                Computing the Convex Hull of a large set of data in multiple dimensions is highly expensive. This class acts to breakdown large chemical spaces into @@ -10317,7 +10317,7 @@

                                                                Submodules
                                                                -all_entries[source]
                                                                +all_entries[source]

                                                                All entries provided for Phase Diagram construction. Note that this does not mean that all these entries are actually used in the phase diagram. For example, this includes the positive formation energy @@ -10331,7 +10331,7 @@

                                                                Submodules
                                                                -min_entries[source]
                                                                +min_entries[source]

                                                                List of the lowest energy entries for each composition in the data provided for Phase Diagram construction.

                                                                @@ -10343,7 +10343,7 @@

                                                                Submodules
                                                                -el_refs[source]
                                                                +el_refs[source]

                                                                List of elemental references for the phase diagrams. These are entries corresponding to the lowest energy element entries for simple compositional phase diagrams.

                                                                @@ -10356,7 +10356,7 @@

                                                                Submodules
                                                                -elements[source]
                                                                +elements[source]

                                                                List of elements in the phase diagram.

                                                                Type:
                                                                @@ -10383,11 +10383,11 @@

                                                                Submodules
                                                                -as_dict() → dict[str, Any][source]
                                                                +as_dict() → dict[str, Any][source]

                                                                Write the entries and elements used to construct the PatchedPhaseDiagram to a dictionary.

                                                                NOTE unlike PhaseDiagram the computation involved in constructing the -PatchedPhaseDiagram is not saved on serialisation. This is done because +PatchedPhaseDiagram is not saved on serialization. This is done because hierarchically calling the PhaseDiagram.as_dict() method would break the link in memory between entries in overlapping patches leading to a ballooning of the amount of memory used.

                                                                @@ -10406,10 +10406,10 @@

                                                                Submodules
                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                -

                                                                Reconstruct PatchedPhaseDiagram from dictionary serialisation.

                                                                +classmethod from_dict(dct: dict) → Self[source] +

                                                                Reconstruct PatchedPhaseDiagram from dictionary serialization.

                                                                NOTE unlike PhaseDiagram the computation involved in constructing the -PatchedPhaseDiagram is not saved on serialisation. This is done because +PatchedPhaseDiagram is not saved on serialization. This is done because hierarchically calling the PhaseDiagram.as_dict() method would break the link in memory between entries in overlapping patches leading to a ballooning of the amount of memory used.

                                                                @@ -10428,44 +10428,44 @@

                                                                Submodules
                                                                -get_all_chempots()[source]
                                                                +get_all_chempots()[source]

                                                                Not Implemented - See PhaseDiagram.

                                                                -get_chempot_range_map()[source]
                                                                +get_chempot_range_map()[source]

                                                                Not Implemented - See PhaseDiagram.

                                                                -get_chempot_range_stability_phase()[source]
                                                                +get_chempot_range_stability_phase()[source]

                                                                Not Implemented - See PhaseDiagram.

                                                                -get_composition_chempots()[source]
                                                                +get_composition_chempots()[source]

                                                                Not Implemented - See PhaseDiagram.

                                                                -get_critical_compositions()[source]
                                                                +get_critical_compositions()[source]

                                                                Not Implemented - See PhaseDiagram.

                                                                -get_decomp_and_e_above_hull(entry: PDEntry, allow_negative: bool = False, check_stable: bool = False, on_error: Literal['raise', 'warn', 'ignore'] = 'raise') → tuple[dict[PDEntry, float], float] | tuple[None, None][source]
                                                                +get_decomp_and_e_above_hull(entry: PDEntry, allow_negative: bool = False, check_stable: bool = False, on_error: Literal['raise', 'warn', 'ignore'] = 'raise') → tuple[dict[PDEntry, float], float] | tuple[None, None][source]

                                                                Same as method on parent class PhaseDiagram except check_stable defaults to False for speed. See https://github.com/materialsproject/pymatgen/issues/2840 for details.

                                                                -get_decomposition(comp: Composition) → dict[PDEntry, float][source]
                                                                +get_decomposition(comp: Composition) → dict[PDEntry, float][source]

                                                                See PhaseDiagram.

                                                                Parameters:
                                                                @@ -10483,13 +10483,13 @@

                                                                Submodules
                                                                -get_element_profile()[source]
                                                                +get_element_profile()[source]

                                                                Not Implemented - See PhaseDiagram.

                                                                -get_equilibrium_reaction_energy(entry: Entry) → float[source]
                                                                +get_equilibrium_reaction_energy(entry: Entry) → float[source]

                                                                See PhaseDiagram.

                                                                NOTE this is only approximately the same as the what we would get from PhaseDiagram as we make use of the slsqp approach inside @@ -10507,7 +10507,7 @@

                                                                Submodules
                                                                -get_pd_for_entry(entry: Entry | Composition) → PhaseDiagram[source]
                                                                +get_pd_for_entry(entry: Entry | Composition) → PhaseDiagram[source]

                                                                Get the possible phase diagrams for an entry.

                                                                Parameters:
                                                                @@ -10527,26 +10527,26 @@

                                                                Submodules
                                                                -get_transition_chempots()[source]
                                                                +get_transition_chempots()[source]

                                                                Not Implemented - See PhaseDiagram.

                                                                -getmu_vertices_stability_phase()[source]
                                                                +getmu_vertices_stability_phase()[source]

                                                                Not Implemented - See PhaseDiagram.

                                                                -static remove_redundant_spaces(spaces, keep_all_spaces=False)[source]
                                                                +static remove_redundant_spaces(spaces, keep_all_spaces=False)[source]

                                                                -class PhaseDiagram(entries: Sequence[PDEntry] | set[PDEntry], elements: Sequence[Element] = (), *, computed_data: dict[str, Any] | None = None)[source]
                                                                +class PhaseDiagram(entries: Sequence[PDEntry] | set[PDEntry], elements: Sequence[Element] = (), *, computed_data: dict[str, Any] | None = None)[source]

                                                                Bases: MSONable

                                                                Simple phase diagram class taking in elements and entries as inputs. The algorithm is based on the work in the following papers:

                                                                @@ -10577,7 +10577,7 @@

                                                                Submodules
                                                                -dim[source]
                                                                +dim[source]

                                                                The dimensionality of the phase diagram.

                                                                Type:
                                                                @@ -10588,13 +10588,13 @@

                                                                Submodules
                                                                -elements[source]
                                                                +elements[source]

                                                                Elements in the phase diagram.

                                                                -el_refs[source]
                                                                +el_refs[source]

                                                                List of elemental references for the phase diagrams. These are entries corresponding to the lowest energy element entries for simple compositional phase diagrams.

                                                                @@ -10602,7 +10602,7 @@

                                                                Submodules
                                                                -all_entries[source]
                                                                +all_entries[source]

                                                                All entries provided for Phase Diagram construction. Note that this does not mean that all these entries are actually used in the phase diagram. For example, this includes the positive formation energy @@ -10611,21 +10611,21 @@

                                                                Submodules
                                                                -qhull_entries[source]
                                                                +qhull_entries[source]

                                                                Actual entries used in convex hull. Excludes all positive formation energy entries.

                                                                -qhull_data[source]
                                                                +qhull_data[source]

                                                                Data used in the convex hull operation. This is essentially a matrix of composition data and energy per atom values created from qhull_entries.

                                                                -facets[source]
                                                                +facets[source]

                                                                Facets of the phase diagram in the form of [[1,2,3],[4,5,6]…]. For a ternary, it is the indices (references to qhull_entries and qhull_data) for the vertices of the phase triangles. Similarly @@ -10634,7 +10634,7 @@

                                                                Submodules
                                                                -simplices[source]
                                                                +simplices[source]

                                                                The simplices of the phase diagram as a list of np.ndarray, i.e., the list of stable compositional coordinates in the phase diagram.

                                                                @@ -10659,24 +10659,24 @@

                                                                Submodules
                                                                -property all_entries_hulldata[source]
                                                                +property all_entries_hulldata[source]

                                                                The ndarray used to construct the convex hull.

                                                                -as_dict()[source]
                                                                +as_dict()[source]

                                                                Get MSONable dict representation of PhaseDiagram.

                                                                -formation_energy_tol = 1e-11[source]
                                                                +formation_energy_tol = 1e-11[source]
                                                                -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                +classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                Parameters:

                                                                dct (dict) – dictionary representation of PhaseDiagram.

                                                                @@ -10689,7 +10689,7 @@

                                                                Submodules
                                                                -get_all_chempots(comp)[source]
                                                                +get_all_chempots(comp)[source]

                                                                Get chemical potentials at a given composition.

                                                                Parameters:
                                                                @@ -10703,7 +10703,7 @@

                                                                Submodules
                                                                -get_chempot_range_map(elements: Sequence[Element], referenced: bool = True, joggle: bool = True) → dict[Element, list[Simplex]][source]
                                                                +get_chempot_range_map(elements: Sequence[Element], referenced: bool = True, joggle: bool = True) → dict[Element, list[Simplex]][source]

                                                                Get a chemical potential range map for each stable entry.

                                                                Parameters:
                                                                @@ -10731,7 +10731,7 @@

                                                                Submodules
                                                                -get_chempot_range_stability_phase(target_comp, open_elt)[source]
                                                                +get_chempot_range_stability_phase(target_comp, open_elt)[source]

                                                                Get a set of chemical potentials corresponding to the max and min chemical potential of the open element for a given composition. It is quite common to have for instance a ternary oxide (e.g., ABO3) for @@ -10758,7 +10758,7 @@

                                                                Submodules
                                                                -get_composition_chempots(comp)[source]
                                                                +get_composition_chempots(comp)[source]

                                                                Get the chemical potentials for all elements at a given composition.

                                                                Parameters:
                                                                @@ -10772,7 +10772,7 @@

                                                                Submodules
                                                                -get_critical_compositions(comp1, comp2)[source]
                                                                +get_critical_compositions(comp1, comp2)[source]

                                                                Get the critical compositions along the tieline between two compositions. I.e. where the decomposition products change. The endpoints are also returned.

                                                                @@ -10798,7 +10798,7 @@

                                                                Submodules
                                                                -get_decomp_and_e_above_hull(entry: PDEntry, allow_negative: bool = False, check_stable: bool = True, on_error: Literal['raise', 'warn', 'ignore'] = 'raise') → tuple[dict[PDEntry, float], float] | tuple[None, None][source]
                                                                +get_decomp_and_e_above_hull(entry: PDEntry, allow_negative: bool = False, check_stable: bool = True, on_error: Literal['raise', 'warn', 'ignore'] = 'raise') → tuple[dict[PDEntry, float], float] | tuple[None, None][source]

                                                                Provides the decomposition and energy above convex hull for an entry. Due to caching, can be much faster if entries with the same composition are processed together.

                                                                @@ -10839,7 +10839,7 @@

                                                                Submodules
                                                                -get_decomp_and_hull_energy_per_atom(comp: Composition) → tuple[dict[PDEntry, float], float][source]
                                                                +get_decomp_and_hull_energy_per_atom(comp: Composition) → tuple[dict[PDEntry, float], float][source]
                                                                Parameters:

                                                                comp (Composition) – Input composition.

                                                                @@ -10852,7 +10852,7 @@

                                                                Submodules
                                                                -get_decomp_and_phase_separation_energy(entry: PDEntry, space_limit: int = 200, stable_only: bool = False, tols: Sequence[float] = (1e-08,), maxiter: int = 1000, **kwargs: Any) → tuple[dict[PDEntry, float], float] | tuple[None, None][source]
                                                                +get_decomp_and_phase_separation_energy(entry: PDEntry, space_limit: int = 200, stable_only: bool = False, tols: Sequence[float] = (1e-08,), maxiter: int = 1000, **kwargs: Any) → tuple[dict[PDEntry, float], float] | tuple[None, None][source]

                                                                Provides the combination of entries in the PhaseDiagram that gives the lowest formation enthalpy with the same composition as the given entry excluding entries with the same composition and the energy difference @@ -10908,7 +10908,7 @@

                                                                Submodules
                                                                -get_decomposition(comp: Composition) → dict[PDEntry, float][source]
                                                                +get_decomposition(comp: Composition) → dict[PDEntry, float][source]

                                                                Provides the decomposition at a particular composition.

                                                                Parameters:
                                                                @@ -10926,7 +10926,7 @@

                                                                Submodules
                                                                -get_e_above_hull(entry: PDEntry, **kwargs: Any) → float | None[source]
                                                                +get_e_above_hull(entry: PDEntry, **kwargs: Any) → float | None[source]

                                                                Provides the energy above convex hull for an entry.

                                                                Parameters:
                                                                @@ -10950,7 +10950,7 @@

                                                                Submodules
                                                                -get_element_profile(element, comp, comp_tol=1e-05)[source]
                                                                +get_element_profile(element, comp, comp_tol=1e-05)[source]

                                                                Provides the element evolution data for a composition. For example, can be used to analyze Li conversion voltages by varying mu_Li and looking at the phases formed. Also can be used to analyze O2 evolution by varying mu_O2.

                                                                @@ -10976,7 +10976,7 @@

                                                                Submodules
                                                                -get_equilibrium_reaction_energy(entry: PDEntry) → float | None[source]
                                                                +get_equilibrium_reaction_energy(entry: PDEntry) → float | None[source]

                                                                Provides the reaction energy of a stable entry from the neighboring equilibrium stable entries (also known as the inverse distance to hull).

                                                                @@ -10999,7 +10999,7 @@

                                                                Submodules
                                                                -get_form_energy(entry: PDEntry) → float[source]
                                                                +get_form_energy(entry: PDEntry) → float[source]

                                                                Get the formation energy for an entry (NOT normalized) from the elemental references.

                                                                @@ -11017,7 +11017,7 @@

                                                                Submodules
                                                                -get_form_energy_per_atom(entry: PDEntry) → float[source]
                                                                +get_form_energy_per_atom(entry: PDEntry) → float[source]

                                                                Get the formation energy per atom for an entry from the elemental references.

                                                                @@ -11032,7 +11032,7 @@

                                                                Submodules
                                                                -get_hull_energy(comp: Composition) → float[source]
                                                                +get_hull_energy(comp: Composition) → float[source]
                                                                Parameters:

                                                                comp (Composition) – Input composition.

                                                                @@ -11049,7 +11049,7 @@

                                                                Submodules
                                                                -get_hull_energy_per_atom(comp: Composition, **kwargs) → float[source]
                                                                +get_hull_energy_per_atom(comp: Composition, **kwargs) → float[source]
                                                                Parameters:

                                                                comp (Composition) – Input composition.

                                                                @@ -11062,7 +11062,7 @@

                                                                Submodules
                                                                -get_phase_separation_energy(entry, **kwargs)[source]
                                                                +get_phase_separation_energy(entry, **kwargs)[source]

                                                                Provides the energy to the convex hull for the given entry. For stable entries already in the phase diagram the algorithm provides the phase separation energy which is referred to as the decomposition enthalpy in:

                                                                @@ -11104,7 +11104,7 @@

                                                                Submodules
                                                                -get_plot(show_unstable: float = 0.2, backend: Literal['plotly', 'matplotlib'] = 'plotly', ternary_style: Literal['2d', '3d'] = '2d', label_stable: bool = True, label_unstable: bool = True, ordering: Sequence[str] | None = None, energy_colormap=None, process_attributes: bool = False, ax: plt.Axes = None, label_uncertainties: bool = False, fill: bool = True, **kwargs)[source]
                                                                +get_plot(show_unstable: float = 0.2, backend: Literal['plotly', 'matplotlib'] = 'plotly', ternary_style: Literal['2d', '3d'] = '2d', label_stable: bool = True, label_unstable: bool = True, ordering: Sequence[str] | None = None, energy_colormap=None, process_attributes: bool = False, ax: plt.Axes = None, label_uncertainties: bool = False, fill: bool = True, **kwargs)[source]

                                                                Convenient wrapper for PDPlotter. Initializes a PDPlotter object and calls get_plot() with provided combined arguments.

                                                                Plotting is only supported for phase diagrams with <=4 elements (unary, @@ -11143,7 +11143,7 @@

                                                                Submodules
                                                                -get_reference_energy(comp: Composition) → float[source]
                                                                +get_reference_energy(comp: Composition) → float[source]

                                                                Sum of elemental reference energies over all elements in a composition.

                                                                Parameters:
                                                                @@ -11160,7 +11160,7 @@

                                                                Submodules
                                                                -get_reference_energy_per_atom(comp: Composition) → float[source]
                                                                +get_reference_energy_per_atom(comp: Composition) → float[source]

                                                                Sum of elemental reference energies over all elements in a composition.

                                                                Parameters:
                                                                @@ -11177,7 +11177,7 @@

                                                                Submodules
                                                                -get_transition_chempots(element)[source]
                                                                +get_transition_chempots(element)[source]

                                                                Get the critical chemical potentials for an element in the Phase Diagram.

                                                                @@ -11193,7 +11193,7 @@

                                                                Submodules
                                                                -getmu_vertices_stability_phase(target_comp, dep_elt, tol_en=0.01)[source]
                                                                +getmu_vertices_stability_phase(target_comp, dep_elt, tol_en=0.01)[source]

                                                                Get a set of chemical potentials corresponding to the vertices of the simplex in the chemical potential phase diagram. The simplex is built using all elements in the target_composition @@ -11224,12 +11224,12 @@

                                                                Submodules
                                                                -numerical_tol = 1e-08[source]
                                                                +numerical_tol = 1e-08[source]

                                                                -pd_coords(comp: Composition) → ndarray[source]
                                                                +pd_coords(comp: Composition) → ndarray[source]

                                                                The phase diagram is generated in a reduced dimensional space (n_elements - 1). This function returns the coordinates in that space. These coordinates are compatible with the stored simplex objects.

                                                                @@ -11245,14 +11245,14 @@

                                                                Submodules
                                                                -property stable_entries: set[Entry][source]
                                                                +property stable_entries: set[Entry][source]

                                                                Returns: set[Entry]: of stable entries in the phase diagram.

                                                                -property unstable_entries: set[Entry][source]
                                                                +property unstable_entries: set[Entry][source]

                                                                Returns: set[Entry]: unstable entries in the phase diagram. Includes positive formation energy entries.

                                                                @@ -11261,14 +11261,14 @@

                                                                Submodules
                                                                -exception PhaseDiagramError[source]
                                                                +exception PhaseDiagramError[source]

                                                                Bases: Exception

                                                                An exception class for Phase Diagram generation.

                                                                -class ReactionDiagram(entry1, entry2, all_entries, tol: float = 0.0001, float_fmt='%.4f')[source]
                                                                +class ReactionDiagram(entry1, entry2, all_entries, tol: float = 0.0001, float_fmt='%.4f')[source]

                                                                Bases: object

                                                                Analyzes the possible reactions between a pair of compounds, e.g. an electrolyte and an electrode.

                                                                @@ -11296,7 +11296,7 @@

                                                                Submodules
                                                                -get_compound_pd()[source]
                                                                +get_compound_pd()[source]

                                                                Get the CompoundPhaseDiagram object, which can then be used for plotting.

                                                                @@ -11310,7 +11310,7 @@

                                                                Submodules
                                                                -class TransformedPDEntry(entry, sp_mapping, name=None)[source]
                                                                +class TransformedPDEntry(entry, sp_mapping, name=None)[source]

                                                                Bases: PDEntry

                                                                This class represents a TransformedPDEntry, which allows for a PDEntry to be transformed to a different composition coordinate space. It is used in the @@ -11326,18 +11326,18 @@

                                                                Submodules
                                                                -amount_tol = 1e-05[source]
                                                                +amount_tol = 1e-05[source]

                                                                -as_dict()[source]
                                                                +as_dict()[source]

                                                                Get MSONable dict representation of TransformedPDEntry.

                                                                -property composition: Composition[source]
                                                                +property composition: Composition[source]

                                                                The composition in the dummy species space.

                                                                Returns:
                                                                @@ -11348,7 +11348,7 @@

                                                                Submodules
                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                +classmethod from_dict(dct: dict) → Self[source]
                                                                Parameters:

                                                                dct (dict) – dictionary representation of TransformedPDEntry.

                                                                @@ -11363,14 +11363,14 @@

                                                                Submodules
                                                                -exception TransformedPDEntryError[source]
                                                                +exception TransformedPDEntryError[source]

                                                                Bases: Exception

                                                                An exception class for TransformedPDEntry.

                                                                -get_facets(qhull_data: ArrayLike, joggle: bool = False) → ConvexHull[source]
                                                                +get_facets(qhull_data: ArrayLike, joggle: bool = False) → ConvexHull[source]

                                                                Get the simplex facets for the Convex hull.

                                                                Parameters:
                                                                @@ -11393,7 +11393,7 @@

                                                                Submodules
                                                                -order_phase_diagram(lines, stable_entries, unstable_entries, ordering)[source]
                                                                +order_phase_diagram(lines, stable_entries, unstable_entries, ordering)[source]

                                                                Orders the entries (their coordinates) in a phase diagram plot according to the user specified ordering. Ordering should be given as [‘Up’, ‘Left’, ‘Right’], where Up, @@ -11430,7 +11430,7 @@

                                                                Submodules
                                                                -tet_coord(coord)[source]
                                                                +tet_coord(coord)[source]

                                                                Convert a 3D coordinate into a tetrahedron based coordinate system for a prettier phase diagram.

                                                                @@ -11445,7 +11445,7 @@

                                                                Submodules
                                                                -triangular_coord(coord)[source]
                                                                +triangular_coord(coord)[source]

                                                                Convert a 2D coordinate into a triangle-based coordinate system for a prettier phase diagram.

                                                                @@ -11460,7 +11460,7 @@

                                                                Submodules
                                                                -uniquelines(q)[source]
                                                                +uniquelines(q)[source]

                                                                Given all the facets, convert it into a set of unique lines. Specifically used for converting convex hull facets into line pairs of coordinates.

                                                                @@ -11483,7 +11483,7 @@

                                                                Submodules
                                                                -class PiezoTensor(input_array: ArrayLike, tol: float = 0.001)[source]
                                                                +class PiezoTensor(input_array: ArrayLike, tol: float = 0.001)[source]

                                                                Bases: Tensor

                                                                This class describes the 3x6 piezo tensor in Voigt notation.

                                                                Create an PiezoTensor object. The constructor throws an error if @@ -11499,7 +11499,7 @@

                                                                Submodules
                                                                -classmethod from_vasp_voigt(input_vasp_array: ArrayLike) → Self[source]
                                                                +classmethod from_vasp_voigt(input_vasp_array: ArrayLike) → Self[source]
                                                                Parameters:

                                                                input_vasp_array (nd.array) – Voigt form of tensor.

                                                                @@ -11518,7 +11518,7 @@

                                                                Submodules
                                                                -class BornEffectiveCharge(structure: Structure, bec, pointops, tol: float = 0.001)[source]
                                                                +class BornEffectiveCharge(structure: Structure, bec, pointops, tol: float = 0.001)[source]

                                                                Bases: object

                                                                This class describes the Nx3x3 born effective charge tensor.

                                                                Create an BornEffectiveChargeTensor object defined by a @@ -11533,7 +11533,7 @@

                                                                Submodules
                                                                -get_BEC_operations(eigtol=1e-05, opstol=0.001)[source]
                                                                +get_BEC_operations(eigtol=1e-05, opstol=0.001)[source]

                                                                Get the symmetry operations which maps the tensors belonging to equivalent sites onto each other in the form [site index 1, site index 2, [Symmops mapping from site @@ -11556,7 +11556,7 @@

                                                                Submodules
                                                                -get_rand_BEC(max_charge=1)[source]
                                                                +get_rand_BEC(max_charge=1)[source]

                                                                Generate a random born effective charge tensor which obeys a structure’s symmetry and the acoustic sum rule.

                                                                @@ -11573,7 +11573,7 @@

                                                                Submodules
                                                                -class ForceConstantMatrix(structure: Structure, fcm, pointops, sharedops, tol: float = 0.001)[source]
                                                                +class ForceConstantMatrix(structure: Structure, fcm, pointops, sharedops, tol: float = 0.001)[source]

                                                                Bases: object

                                                                This class describes the NxNx3x3 force constant matrix defined by a structure, point operations of the structure’s atomic sites, and the @@ -11587,7 +11587,7 @@

                                                                Submodules
                                                                -get_FCM_operations(eigtol=1e-05, opstol=1e-05)[source]
                                                                +get_FCM_operations(eigtol=1e-05, opstol=1e-05)[source]

                                                                Get the symmetry operations which maps the tensors belonging to equivalent sites onto each other in the form [site index 1a, site index 1b, site index 2a, site index 2b, @@ -11610,7 +11610,7 @@

                                                                Submodules
                                                                -get_asum_FCM(fcm: ndarray, numiter: int = 15)[source]
                                                                +get_asum_FCM(fcm: ndarray, numiter: int = 15)[source]

                                                                Generate a symmetrized force constant matrix that obeys the objects symmetry constraints and obeys the acoustic sum rule through an iterative procedure.

                                                                @@ -11629,7 +11629,7 @@

                                                                Submodules
                                                                -get_rand_FCM(asum=15, force=10)[source]
                                                                +get_rand_FCM(asum=15, force=10)[source]

                                                                Generate a symmetrized force constant matrix from an unsymmetrized matrix that has no unstable modes and also obeys the acoustic sum rule through an iterative procedure.

                                                                @@ -11649,7 +11649,7 @@

                                                                Submodules
                                                                -get_stable_FCM(fcm, fcmasum=10)[source]
                                                                +get_stable_FCM(fcm, fcmasum=10)[source]

                                                                Generate a symmetrized force constant matrix that obeys the objects symmetry constraints, has no unstable modes and also obeys the acoustic sum rule through an iterative procedure.

                                                                @@ -11669,7 +11669,7 @@

                                                                Submodules
                                                                -get_symmetrized_FCM(unsymmetrized_fcm, max_force=1)[source]
                                                                +get_symmetrized_FCM(unsymmetrized_fcm, max_force=1)[source]

                                                                Generate a symmetrized force constant matrix from an unsymmetrized matrix.

                                                                Parameters:
                                                                @@ -11686,7 +11686,7 @@

                                                                Submodules
                                                                -get_unstable_FCM(max_force=1)[source]
                                                                +get_unstable_FCM(max_force=1)[source]

                                                                Generate an unsymmetrized force constant matrix.

                                                                Parameters:
                                                                @@ -11702,7 +11702,7 @@

                                                                Submodules
                                                                -class InternalStrainTensor(structure: Structure, ist, pointops, tol: float = 0.001)[source]
                                                                +class InternalStrainTensor(structure: Structure, ist, pointops, tol: float = 0.001)[source]

                                                                Bases: object

                                                                This class describes the Nx3x3x3 internal tensor defined by a structure, point operations of the structure’s atomic sites.

                                                                @@ -11715,10 +11715,10 @@

                                                                Submodules
                                                                -get_IST_operations(opstol=0.001)[source]
                                                                +get_IST_operations(opstol=0.001) → list[list[list]][source]

                                                                Get the symmetry operations which maps the tensors belonging to equivalent sites onto each other in the form -[site index 1, site index 2, [Symmops mapping from site +[site index 1, site index 2, [SymmOps mapping from site index 1 to site index 2]].

                                                                Parameters:
                                                                @@ -11728,15 +11728,17 @@

                                                                SubmodulesReturns: -

                                                                list of symmetry operations mapping equivalent sites and -the indexes of those sites.

                                                                +

                                                                symmetry operations mapping equivalent sites and the indexes of those sites.

                                                                +
                                                                +
                                                                Return type:
                                                                +

                                                                list[list[list]]

                                                                -get_rand_IST(max_force=1)[source]
                                                                +get_rand_IST(max_force=1)[source]

                                                                Generate a random internal strain tensor which obeys a structure’s symmetry and the acoustic sum rule.

                                                                @@ -11753,7 +11755,7 @@

                                                                Submodules
                                                                -get_piezo(BEC, IST, FCM, rcond=0.0001)[source]
                                                                +get_piezo(BEC, IST, FCM, rcond=0.0001)[source]

                                                                Generate a random piezoelectric tensor based on a structure and corresponding symmetry.

                                                                @@ -11773,7 +11775,7 @@

                                                                Submodules
                                                                -rand_piezo(struct, pointops, sharedops, BEC, IST, FCM, anumiter=10)[source]
                                                                +rand_piezo(struct, pointops, sharedops, BEC, IST, FCM, anumiter=10)[source]

                                                                Generate a random piezoelectric tensor based on a structure and corresponding symmetry.

                                                                @@ -11802,13 +11804,13 @@

                                                                Submodules
                                                                -class IonEntry(ion: Ion, energy: float, name: str | None = None, attribute=None)[source]
                                                                +class IonEntry(ion: Ion, energy: float, name: str | None = None, attribute=None)[source]

                                                                Bases: PDEntry

                                                                Object similar to PDEntry, but contains an Ion object instead of a Composition object.

                                                                -name[source]
                                                                +name[source]

                                                                A name for the entry. This is the string shown in the phase diagrams. By default, this is the reduced formula for the composition, but can be set to some other string for display purposes.

                                                                @@ -11832,13 +11834,13 @@

                                                                Submodules
                                                                -as_dict()[source]
                                                                +as_dict()[source]

                                                                Create a dict of composition, energy, and ion name.

                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                +classmethod from_dict(dct: dict) → Self[source]

                                                                Get an IonEntry object from a dict.

                                                                @@ -11846,7 +11848,7 @@

                                                                Submodules
                                                                -class MultiEntry(entry_list, weights=None)[source]
                                                                +class MultiEntry(entry_list, weights=None)[source]

                                                                Bases: PourbaixEntry

                                                                PourbaixEntry-like object for constructing multi-elemental Pourbaix diagrams.

                                                                Initialize a MultiEntry.

                                                                @@ -11860,13 +11862,13 @@

                                                                Submodules
                                                                -as_dict()[source]
                                                                +as_dict()[source]

                                                                Get MSONable dict.

                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                +classmethod from_dict(dct: dict) → Self[source]
                                                                Parameters:

                                                                dct (dict) – Dict representation.

                                                                @@ -11879,7 +11881,7 @@

                                                                Submodules
                                                                -property name[source]
                                                                +property name[source]

                                                                MultiEntry name, i.e. the name of each entry joined by ‘ + ‘.

                                                                @@ -11887,7 +11889,7 @@

                                                                Submodules
                                                                -class PourbaixDiagram(entries: list[PourbaixEntry] | list[MultiEntry], comp_dict: dict[str, float] | None = None, conc_dict: dict[str, float] | None = None, filter_solids: bool = True, nproc: int | None = None)[source]
                                                                +class PourbaixDiagram(entries: list[PourbaixEntry] | list[MultiEntry], comp_dict: dict[str, float] | None = None, conc_dict: dict[str, float] | None = None, filter_solids: bool = True, nproc: int | None = None)[source]

                                                                Bases: MSONable

                                                                Create a Pourbaix diagram from entries.

                                                                @@ -11915,19 +11917,19 @@

                                                                Submodules
                                                                -property all_entries[source]
                                                                +property all_entries[source]

                                                                All entries used to generate the Pourbaix diagram.

                                                                -as_dict()[source]
                                                                +as_dict()[source]

                                                                Get MSONable dict.

                                                                -find_stable_entry(pH, V)[source]
                                                                +find_stable_entry(pH, V)[source]

                                                                Find stable entry at a pH,V condition.

                                                                Parameters:
                                                                @@ -11947,7 +11949,7 @@

                                                                Submodules
                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                +classmethod from_dict(dct: dict) → Self[source]
                                                                Parameters:

                                                                dct (dict) – Dict representation.

                                                                @@ -11960,7 +11962,7 @@

                                                                Submodules
                                                                -get_decomposition_energy(entry, pH, V)[source]
                                                                +get_decomposition_energy(entry, pH, V)[source]

                                                                Find decomposition to most stable entries in eV/atom, supports vectorized inputs for pH and V.

                                                                @@ -11984,7 +11986,7 @@

                                                                Submodules
                                                                -get_hull_energy(pH: float | list[float], V: float | list[float]) → ndarray[source]
                                                                +get_hull_energy(pH: float | list[float], V: float | list[float]) → ndarray[source]

                                                                Get the minimum energy of the Pourbaix “basin” that is formed from the stable Pourbaix planes. Vectorized.

                                                                @@ -12005,7 +12007,7 @@

                                                                Submodules
                                                                -static get_pourbaix_domains(pourbaix_entries, limits=None)[source]
                                                                +static get_pourbaix_domains(pourbaix_entries, limits=None)[source]

                                                                Get a set of Pourbaix stable domains (i.e. polygons) in pH-V space from a list of pourbaix_entries.

                                                                This function works by using scipy’s HalfspaceIntersection @@ -12038,7 +12040,7 @@

                                                                Submodules
                                                                -get_stable_entry(pH, V)[source]
                                                                +get_stable_entry(pH, V)[source]

                                                                Get the stable entry at a given pH, V condition.

                                                                Parameters:
                                                                @@ -12062,7 +12064,7 @@

                                                                Submodules
                                                                -static process_multientry(entry_list, prod_comp, coeff_threshold=0.0001)[source]
                                                                +static process_multientry(entry_list, prod_comp, coeff_threshold=0.0001)[source]

                                                                Static method for finding a multientry based on a list of entries and a product composition. Essentially checks to see if a valid aqueous @@ -12086,19 +12088,19 @@

                                                                Submodules
                                                                -property stable_entries[source]
                                                                +property stable_entries[source]

                                                                The stable entries in the Pourbaix diagram.

                                                                -property unprocessed_entries[source]
                                                                +property unprocessed_entries[source]

                                                                Unprocessed entries.

                                                                -property unstable_entries[source]
                                                                +property unstable_entries[source]

                                                                All unstable entries in the Pourbaix diagram.

                                                                @@ -12106,7 +12108,7 @@

                                                                Submodules
                                                                -class PourbaixEntry(entry, entry_id=None, concentration=1e-06)[source]
                                                                +class PourbaixEntry(entry, entry_id=None, concentration=1e-06)[source]

                                                                Bases: MSONable, Stringify

                                                                An object encompassing all data relevant to a solid or ion in a Pourbaix diagram. Each bulk solid/ion has an energy @@ -12127,7 +12129,7 @@

                                                                Submodules
                                                                -as_dict()[source]
                                                                +as_dict()[source]

                                                                Get dict which contains Pourbaix Entry data. Note that the pH, voltage, H2O factors are always calculated when constructing a PourbaixEntry object.

                                                                @@ -12135,32 +12137,32 @@

                                                                Submodules
                                                                -property composition[source]
                                                                +property composition[source]

                                                                Composition.

                                                                -property conc_term[source]
                                                                +property conc_term[source]

                                                                The concentration contribution to the free energy. Should only be present when there are ions in the entry.

                                                                -property elements[source]
                                                                +property elements[source]

                                                                Elements in the entry.

                                                                -property energy[source]
                                                                +property energy[source]

                                                                Total energy of the Pourbaix entry (at pH, V = 0 vs. SHE).

                                                                -energy_at_conditions(pH, V)[source]
                                                                +energy_at_conditions(pH, V)[source]

                                                                Get free energy for a given pH and V.

                                                                Parameters:
                                                                @@ -12177,19 +12179,19 @@

                                                                Submodules
                                                                -property energy_per_atom[source]
                                                                +property energy_per_atom[source]

                                                                Energy per atom of the Pourbaix entry.

                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                +classmethod from_dict(dct: dict) → Self[source]

                                                                Invokes a PourbaixEntry from a dictionary.

                                                                -get_element_fraction(element)[source]
                                                                +get_element_fraction(element)[source]

                                                                Get the elemental fraction of a given non-OH element.

                                                                Parameters:
                                                                @@ -12204,38 +12206,38 @@

                                                                Submodules
                                                                -property nH2O[source]
                                                                +property nH2O[source]

                                                                The number of H2O.

                                                                -property nPhi[source]
                                                                +property nPhi[source]

                                                                The number of electrons.

                                                                -property name[source]
                                                                +property name[source]

                                                                The entry’s name.

                                                                -property normalization_factor[source]
                                                                +property normalization_factor[source]

                                                                Sum of number of atoms minus the number of H and O in composition.

                                                                -property normalized_energy[source]
                                                                +property normalized_energy[source]

                                                                Energy normalized by number of non H or O atoms, e.g. for Zn2O6, energy / 2 or for AgTe3(OH)3, energy / 4.

                                                                -normalized_energy_at_conditions(pH, V)[source]
                                                                +normalized_energy_at_conditions(pH, V)[source]

                                                                Energy at an electrochemical condition, compatible with numpy arrays for pH/V input.

                                                                @@ -12253,19 +12255,19 @@

                                                                Submodules
                                                                -property npH[source]
                                                                +property npH[source]

                                                                The number of H.

                                                                -property num_atoms[source]
                                                                +property num_atoms[source]

                                                                Number of atoms in current formula. Useful for normalization.

                                                                -to_pretty_string() → str[source]
                                                                +to_pretty_string() → str[source]

                                                                A pretty string representation.

                                                                @@ -12273,7 +12275,7 @@

                                                                Submodules
                                                                -class PourbaixPlotter(pourbaix_diagram)[source]
                                                                +class PourbaixPlotter(pourbaix_diagram)[source]

                                                                Bases: object

                                                                A plotter class for phase diagrams.

                                                                @@ -12283,7 +12285,7 @@

                                                                Submodules
                                                                -domain_vertices(entry)[source]
                                                                +domain_vertices(entry)[source]

                                                                Get the vertices of the Pourbaix domain.

                                                                Parameters:
                                                                @@ -12297,7 +12299,7 @@

                                                                Submodules
                                                                -get_pourbaix_plot(limits: tuple[float, float] | None = None, title: str = '', label_domains: bool = True, label_fontsize: int = 20, show_water_lines: bool = True, show_neutral_axes: bool = True, ax: plt.Axes = None) → plt.Axes[source]
                                                                +get_pourbaix_plot(limits: tuple[float, float] | None = None, title: str = '', label_domains: bool = True, label_fontsize: int = 20, show_water_lines: bool = True, show_neutral_axes: bool = True, ax: plt.Axes = None) → plt.Axes[source]

                                                                Plot Pourbaix diagram.

                                                                Parameters:
                                                                @@ -12324,7 +12326,7 @@

                                                                Submodules
                                                                -plot_entry_stability(entry: Any, pH_range: tuple[float, float] = (-2, 16), pH_resolution: int = 100, V_range: tuple[float, float] = (-3, 3), V_resolution: int = 100, e_hull_max: float = 1, cmap: str = 'RdYlBu_r', ax: plt.Axes | None = None, **kwargs: Any) → plt.Axes[source]
                                                                +plot_entry_stability(entry: Any, pH_range: tuple[float, float] = (-2, 16), pH_resolution: int = 100, V_range: tuple[float, float] = (-3, 3), V_resolution: int = 100, e_hull_max: float = 1, cmap: str = 'RdYlBu_r', ax: plt.Axes | None = None, **kwargs: Any) → plt.Axes[source]

                                                                Plots the stability of an entry in the Pourbaix diagram.

                                                                Parameters:
                                                                @@ -12351,7 +12353,7 @@

                                                                Submodules
                                                                -show(*args, **kwargs)[source]
                                                                +show(*args, **kwargs)[source]

                                                                Show the Pourbaix plot.

                                                                Parameters:
                                                                @@ -12367,7 +12369,7 @@

                                                                Submodules
                                                                -generate_entry_label(entry)[source]
                                                                +generate_entry_label(entry)[source]

                                                                Generates a label for the Pourbaix plotter.

                                                                Parameters:
                                                                @@ -12378,7 +12380,7 @@

                                                                Submodules
                                                                -ion_or_solid_comp_object(formula)[source]
                                                                +ion_or_solid_comp_object(formula)[source]

                                                                Get an Ion or Composition object given a formula.

                                                                Parameters:
                                                                @@ -12404,7 +12406,7 @@

                                                                Submoduleshttps://doi.org/10.1016/j.commatsci.2017.01.017

                                                                -class AflowPrototypeMatcher(initial_ltol=0.2, initial_stol=0.3, initial_angle_tol=5)[source]
                                                                +class AflowPrototypeMatcher(initial_ltol=0.2, initial_stol=0.3, initial_angle_tol=5)[source]

                                                                Bases: object

                                                                This class will match structures to their crystal prototypes, and will attempt to group species together to match structures derived from @@ -12429,7 +12431,7 @@

                                                                Submodules
                                                                -get_prototypes(structure: Structure) → list | None[source]
                                                                +get_prototypes(structure: Structure) → list | None[source]

                                                                Get prototype(s) structures for a given input structure. If you use this method in your work, please cite the appropriate AFLOW publication:

                                                                Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., & Curtarolo, @@ -12468,7 +12470,7 @@

                                                                Submodules
                                                                -class QuasiHarmonicDebyeApprox(energies, volumes, structure, t_min=300.0, t_step=100, t_max=300.0, eos='vinet', pressure=0.0, poisson=0.25, use_mie_gruneisen=False, anharmonic_contribution=False)[source]
                                                                +class QuasiHarmonicDebyeApprox(energies, volumes, structure, t_min=300.0, t_step=100, t_max=300.0, eos='vinet', pressure=0.0, poisson=0.25, use_mie_gruneisen=False, anharmonic_contribution=False)[source]

                                                                Bases: object

                                                                Quasi-harmonic approximation.

                                                                @@ -12499,7 +12501,7 @@

                                                                Submodules
                                                                -static debye_integral(y)[source]
                                                                +static debye_integral(y)[source]

                                                                Debye integral. Eq(5) in doi.org/10.1016/j.comphy.2003.12.001.

                                                                Parameters:
                                                                @@ -12516,7 +12518,7 @@

                                                                Submodules
                                                                -debye_temperature(volume: float) → float[source]
                                                                +debye_temperature(volume: float) → float[source]

                                                                Calculates the Debye temperature. Eq(6) in doi.org/10.1016/j.comphy.2003.12.001. Thanks to Joey.

                                                                Eq(6) above is equivalent to Eq(3) in doi.org/10.1103/PhysRevB.37.790 @@ -12541,13 +12543,13 @@

                                                                Submodules
                                                                -get_summary_dict()[source]
                                                                +get_summary_dict()[source]

                                                                Get a dict with a summary of the computed properties.

                                                                -gruneisen_parameter(temperature, volume)[source]
                                                                +gruneisen_parameter(temperature, volume)[source]
                                                                Slater-gamma formulation(the default):
                                                                gruneisen parameter = - d log(theta)/ d log(V) = - (1/6 + 0.5 d log(B)/ d log(V))

                                                                = - (1/6 + 0.5 V/B dB/dV), where dB/dV = d^2E/dV^2 + V * d^3E/dV^3.

                                                                @@ -12584,7 +12586,7 @@

                                                                Submodules
                                                                -optimize_gibbs_free_energy()[source]
                                                                +optimize_gibbs_free_energy()[source]

                                                                Evaluate the Gibbs free energy as a function of V, T and P i.e G(V, T, P), minimize G(V, T, P) w.r.t. V for each T and store the optimum values.

                                                                @@ -12596,7 +12598,7 @@

                                                                Submodules
                                                                -optimizer(temperature)[source]
                                                                +optimizer(temperature)[source]

                                                                Evaluate G(V, T, P) at the given temperature(and pressure) and minimize it w.r.t. V.

                                                                1. Compute the vibrational Helmholtz free energy, A_vib.

                                                                  2. @@ -12627,7 +12629,7 @@

                                                                  Submodules
                                                                  -thermal_conductivity(temperature: float, volume: float) → float[source]
                                                                  +thermal_conductivity(temperature: float, volume: float) → float[source]

                                                                  Eq(17) in 10.1103/PhysRevB.90.174107.

                                                                  Parameters:
                                                                  @@ -12647,7 +12649,7 @@

                                                                  Submodules
                                                                  -vibrational_free_energy(temperature, volume)[source]
                                                                  +vibrational_free_energy(temperature, volume)[source]

                                                                  Vibrational Helmholtz free energy, A_vib(V, T). Eq(4) in doi.org/10.1016/j.comphy.2003.12.001.

                                                                  @@ -12668,7 +12670,7 @@

                                                                  Submodules
                                                                  -vibrational_internal_energy(temperature, volume)[source]
                                                                  +vibrational_internal_energy(temperature, volume)[source]

                                                                  Vibrational internal energy, U_vib(V, T). Eq(4) in doi.org/10.1016/j.comphy.2003.12.001.

                                                                  @@ -12691,7 +12693,7 @@

                                                                  Submodules
                                                                  -class QuasiharmonicDebyeApprox(energies, volumes, structure, t_min=300.0, t_step=100, t_max=300.0, eos='vinet', pressure=0.0, poisson=0.25, use_mie_gruneisen=False, anharmonic_contribution=False)[source]
                                                                  +class QuasiharmonicDebyeApprox(energies, volumes, structure, t_min=300.0, t_step=100, t_max=300.0, eos='vinet', pressure=0.0, poisson=0.25, use_mie_gruneisen=False, anharmonic_contribution=False)[source]

                                                                  Bases: QuasiHarmonicDebyeApprox

                                                                  Parameters:
                                                                  @@ -12729,14 +12731,14 @@

                                                                  Submodules
                                                                  -class QuasiRRHO(mol: Molecule, frequencies: list[float], energy: float, mult: int, sigma_r: float = 1, temp: float = 298.15, press: float = 101317, v0: float = 100)[source]
                                                                  +class QuasiRRHO(mol: Molecule, frequencies: list[float], energy: float, mult: int, sigma_r: float = 1, temp: float = 298.15, press: float = 101317, v0: float = 100)[source]

                                                                  Bases: object

                                                                  Calculate thermochemistry using Grimme’s Quasi-RRHO approximation. All outputs are in atomic units, e.g. energy outputs are in Hartrees. Citation: Grimme, S. Chemistry - A European Journal 18, 9955-9964 (2012).

                                                                  -temp[source]
                                                                  +temp[source]

                                                                  Temperature [K]

                                                                  Type:
                                                                  @@ -12747,7 +12749,7 @@

                                                                  Submodules
                                                                  -press[source]
                                                                  +press[source]

                                                                  Pressure [Pa]

                                                                  Type:
                                                                  @@ -12758,7 +12760,7 @@

                                                                  Submodules
                                                                  -v0[source]
                                                                  +v0[source]

                                                                  Cutoff frequency for Quasi-RRHO method [1/cm]

                                                                  Type:
                                                                  @@ -12769,7 +12771,7 @@

                                                                  Submodules
                                                                  -entropy_quasiRRHO[source]
                                                                  +entropy_quasiRRHO[source]

                                                                  Quasi-RRHO entropy [Ha/K]

                                                                  Type:
                                                                  @@ -12780,7 +12782,7 @@

                                                                  Submodules
                                                                  -entropy_ho[source]
                                                                  +entropy_ho[source]

                                                                  Total entropy calculated with a harmonic oscillator approximation for the vibrational entropy [Ha/K]

                                                                  @@ -12792,7 +12794,7 @@

                                                                  Submodules
                                                                  -h_corrected[source]
                                                                  +h_corrected[source]

                                                                  Thermal correction to the enthalpy [Ha]

                                                                  Type:
                                                                  @@ -12803,7 +12805,7 @@

                                                                  Submodules
                                                                  -free_energy_quasiRRHO[source]
                                                                  +free_energy_quasiRRHO[source]

                                                                  Quasi-RRHO free energy [Ha]

                                                                  Type:
                                                                  @@ -12814,7 +12816,7 @@

                                                                  Submodules
                                                                  -free_energy_ho[source]
                                                                  +free_energy_ho[source]

                                                                  Free energy calculated without the Quasi-RRHO method, i.e. with a harmonic oscillator approximation for the vibrational entropy [Ha]

                                                                  @@ -12841,7 +12843,7 @@

                                                                  Submodules
                                                                  -classmethod from_gaussian_output(output: GaussianOutput, **kwargs) → Self[source]
                                                                  +classmethod from_gaussian_output(output: GaussianOutput, **kwargs) → Self[source]
                                                                  Parameters:

                                                                  output (GaussianOutput) – Pymatgen GaussianOutput object.

                                                                  @@ -12857,7 +12859,7 @@

                                                                  Submodules
                                                                  -classmethod from_qc_output(output: QCOutput, **kwargs) → Self[source]
                                                                  +classmethod from_qc_output(output: QCOutput, **kwargs) → Self[source]
                                                                  Parameters:

                                                                  output (QCOutput) – Pymatgen QCOutput object.

                                                                  @@ -12875,7 +12877,7 @@

                                                                  Submodules
                                                                  -get_avg_mom_inertia(mol)[source]
                                                                  +get_avg_mom_inertia(mol)[source]

                                                                  Calculate the average moment of inertia of a molecule.

                                                                  Parameters:
                                                                  @@ -12896,7 +12898,7 @@

                                                                  Submodules
                                                                  -class BalancedReaction(reactants_coeffs: Mapping[CompositionLike, int | float], products_coeffs: Mapping[CompositionLike, int | float])[source]
                                                                  +class BalancedReaction(reactants_coeffs: Mapping[CompositionLike, int | float], products_coeffs: Mapping[CompositionLike, int | float])[source]

                                                                  Bases: MSONable

                                                                  Represent a complete chemical reaction.

                                                                  Reactants and products to be specified as dict of {Composition: coeff}.

                                                                  @@ -12910,18 +12912,18 @@

                                                                  Submodules
                                                                  -TOLERANCE = 1e-06[source]
                                                                  +TOLERANCE = 1e-06[source]

                                                                  -property all_comp: list[Composition][source]
                                                                  +property all_comp: list[Composition][source]

                                                                  List of all compositions in the reaction.

                                                                  -as_dict() → dict[source]
                                                                  +as_dict() → dict[source]
                                                                  Returns:

                                                                  A dictionary representation of BalancedReaction.

                                                                  @@ -12931,13 +12933,13 @@

                                                                  Submodules
                                                                  -as_entry(energies) → ComputedEntry[source]
                                                                  +as_entry(energies) → ComputedEntry[source]

                                                                  Get a ComputedEntry representation of the reaction.

                                                                  -calculate_energy(energies: dict[Composition, ufloat]) → ufloat[source]
                                                                  +calculate_energy(energies: dict[Composition, ufloat]) → ufloat[source]
                                                                  calculate_energy(energies: dict[Composition, float]) → float

                                                                  Calculates the energy of the reaction.

                                                                  @@ -12954,19 +12956,19 @@

                                                                  Submodules
                                                                  -property coeffs: list[float][source]
                                                                  +property coeffs: list[float][source]

                                                                  Final coefficients of the calculated reaction.

                                                                  -property elements: list[Element | Species][source]
                                                                  +property elements: list[Element | Species][source]

                                                                  List of elements in the reaction.

                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                                  Parameters:

                                                                  dct (dict) – from as_dict().

                                                                  @@ -12979,7 +12981,7 @@

                                                                  Submodules
                                                                  -classmethod from_str(rxn_str: str) → Self[source]
                                                                  +classmethod from_str(rxn_str: str) → Self[source]

                                                                  Generate a balanced reaction from a string. The reaction must already be balanced.

                                                                  @@ -12994,13 +12996,13 @@

                                                                  Submodules
                                                                  -get_coeff(comp: Composition) → float[source]
                                                                  +get_coeff(comp: Composition) → float[source]

                                                                  Get coefficient for a particular composition.

                                                                  -get_el_amount(element: Element | Species) → float[source]
                                                                  +get_el_amount(element: Element | Species) → float[source]

                                                                  Get the amount of the element in the reaction.

                                                                  Parameters:
                                                                  @@ -13014,7 +13016,7 @@

                                                                  Submodules
                                                                  -normalize_to(comp: Composition, factor: float = 1) → None[source]
                                                                  +normalize_to(comp: Composition, factor: float = 1) → None[source]

                                                                  Normalizes the reaction to one of the compositions. By default, normalizes such that the composition given has a coefficient of 1. Another factor can be specified.

                                                                  @@ -13030,7 +13032,7 @@

                                                                  Submodules
                                                                  -normalize_to_element(element: Species | Element, factor: float = 1) → None[source]
                                                                  +normalize_to_element(element: Species | Element, factor: float = 1) → None[source]

                                                                  Normalizes the reaction to one of the elements. By default, normalizes such that the amount of the element is 1. Another factor can be specified.

                                                                  @@ -13046,27 +13048,27 @@

                                                                  Submodules
                                                                  -property normalized_repr: str[source]
                                                                  +property normalized_repr: str[source]

                                                                  A normalized representation of the reaction. All factors are converted to lowest common factors.

                                                                  -normalized_repr_and_factor() → tuple[str, float][source]
                                                                  +normalized_repr_and_factor() → tuple[str, float][source]

                                                                  Normalized representation for a reaction For example, 4 Li + 2 O -> 2Li2O becomes 2 Li + O -> Li2O.

                                                                  -property products: list[Composition][source]
                                                                  +property products: list[Composition][source]

                                                                  List of products.

                                                                  -property reactants: list[Composition][source]
                                                                  +property reactants: list[Composition][source]

                                                                  List of reactants.

                                                                  @@ -13074,7 +13076,7 @@

                                                                  Submodules
                                                                  -class ComputedReaction(reactant_entries: list[ComputedEntry], product_entries: list[ComputedEntry])[source]
                                                                  +class ComputedReaction(reactant_entries: list[ComputedEntry], product_entries: list[ComputedEntry])[source]

                                                                  Bases: Reaction

                                                                  Convenience class to generate a reaction from ComputedEntry objects, with some additional attributes, such as a reaction energy based on computed @@ -13089,14 +13091,14 @@

                                                                  Submodules
                                                                  -property all_entries[source]
                                                                  +property all_entries[source]

                                                                  Equivalent of all_comp but returns entries, in the same order as the coefficients.

                                                                  -as_dict() → dict[source]
                                                                  +as_dict() → dict[source]
                                                                  Returns:

                                                                  A dictionary representation of ComputedReaction.

                                                                  @@ -13106,21 +13108,21 @@

                                                                  Submodules
                                                                  -property calculated_reaction_energy: float[source]
                                                                  +property calculated_reaction_energy: float[source]

                                                                  Returns: float: The calculated reaction energy.

                                                                  -property calculated_reaction_energy_uncertainty: float[source]
                                                                  +property calculated_reaction_energy_uncertainty: float[source]

                                                                  Calculates the uncertainty in the reaction energy based on the uncertainty in the energies of the products and reactants.

                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                                  Parameters:

                                                                  dct (dict) – from as_dict().

                                                                  @@ -13135,7 +13137,7 @@

                                                                  Submodules
                                                                  -class Reaction(reactants: list[Composition], products: list[Composition])[source]
                                                                  +class Reaction(reactants: list[Composition], products: list[Composition])[source]

                                                                  Bases: BalancedReaction

                                                                  A more flexible class representing a Reaction. The reaction amounts will be automatically balanced. Reactants and products can swap sides so that @@ -13154,7 +13156,7 @@

                                                                  Submodules
                                                                  -as_dict() → dict[source]
                                                                  +as_dict() → dict[source]
                                                                  Returns:

                                                                  A dictionary representation of Reaction.

                                                                  @@ -13164,13 +13166,13 @@

                                                                  Submodules
                                                                  -copy() → Self[source]
                                                                  +copy() → Self[source]

                                                                  Get a copy of the Reaction object.

                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                                  Parameters:

                                                                  dct (dict) – from as_dict().

                                                                  @@ -13185,7 +13187,7 @@

                                                                  Submodules
                                                                  -exception ReactionError(msg: str)[source]
                                                                  +exception ReactionError(msg: str)[source]

                                                                  Bases: Exception

                                                                  Exception class for Reactions. Allows more information in exception messages to cover situations not covered by standard exception classes.

                                                                  @@ -13203,7 +13205,7 @@

                                                                  Submodules
                                                                  -class OxideType(structure: Structure, relative_cutoff=1.1)[source]
                                                                  +class OxideType(structure: Structure, relative_cutoff=1.1)[source]

                                                                  Bases: object

                                                                  Separate class for determining oxide type.

                                                                  @@ -13219,7 +13221,7 @@

                                                                  Submodules
                                                                  -parse_oxide() → tuple[str, int][source]
                                                                  +parse_oxide() → tuple[str, int][source]

                                                                  Determines if an oxide is a peroxide/superoxide/ozonide/normal oxide.

                                                                  Returns:
                                                                  @@ -13239,7 +13241,7 @@

                                                                  Submodules
                                                                  -class RelaxationAnalyzer(initial_structure: Structure, final_structure: Structure)[source]
                                                                  +class RelaxationAnalyzer(initial_structure: Structure, final_structure: Structure)[source]

                                                                  Bases: object

                                                                  This class analyzes the relaxation in a calculation.

                                                                  Please note that the input and final structures should have the same @@ -13259,7 +13261,7 @@

                                                                  Submodules
                                                                  -get_percentage_bond_dist_changes(max_radius: float = 3.0) → dict[int, dict[int, float]][source]
                                                                  +get_percentage_bond_dist_changes(max_radius: float = 3.0) → dict[int, dict[int, float]][source]

                                                                  Get the percentage bond distance changes for each site up to a maximum radius for nearest neighbors.

                                                                  @@ -13285,7 +13287,7 @@

                                                                  Submodules
                                                                  -get_percentage_lattice_parameter_changes() → dict[str, float][source]
                                                                  +get_percentage_lattice_parameter_changes() → dict[str, float][source]

                                                                  Get the percentage lattice parameter changes.

                                                                  Returns:
                                                                  @@ -13304,7 +13306,7 @@

                                                                  Submodules
                                                                  -get_percentage_volume_change() → float[source]
                                                                  +get_percentage_volume_change() → float[source]

                                                                  Get the percentage volume change.

                                                                  Returns:
                                                                  @@ -13320,7 +13322,7 @@

                                                                  Submodules
                                                                  -class VoronoiAnalyzer(cutoff=5.0, qhull_options='Qbb Qc Qz')[source]
                                                                  +class VoronoiAnalyzer(cutoff=5.0, qhull_options='Qbb Qc Qz')[source]

                                                                  Bases: object

                                                                  Performs a statistical analysis of Voronoi polyhedra around each site. Each Voronoi polyhedron is described using Schaefli notation. @@ -13346,7 +13348,7 @@

                                                                  Submodules
                                                                  -analyze(structure: Structure, n=0)[source]
                                                                  +analyze(structure: Structure, n=0)[source]

                                                                  Performs Voronoi analysis and returns the polyhedra around atom n in Schlaefli notation.

                                                                  @@ -13371,7 +13373,7 @@

                                                                  Submodules
                                                                  -analyze_structures(structures, step_freq=10, most_frequent_polyhedra=15)[source]
                                                                  +analyze_structures(structures, step_freq=10, most_frequent_polyhedra=15)[source]

                                                                  Perform Voronoi analysis on a list of Structures. Note that this might take a significant amount of time depending on the size and number of structures.

                                                                  @@ -13395,7 +13397,7 @@

                                                                  Submodules
                                                                  -static plot_vor_analysis(voronoi_ensemble: list[tuple[str, float]]) → Axes[source]
                                                                  +static plot_vor_analysis(voronoi_ensemble: list[tuple[str, float]]) → Axes[source]

                                                                  Plot the Voronoi analysis.

                                                                  Parameters:
                                                                  @@ -13415,7 +13417,7 @@

                                                                  Submodules
                                                                  -class VoronoiConnectivity(structure: Structure, cutoff=10)[source]
                                                                  +class VoronoiConnectivity(structure: Structure, cutoff=10)[source]

                                                                  Bases: object

                                                                  Computes the solid angles swept out by the shared face of the voronoi polyhedron between two sites.

                                                                  @@ -13429,7 +13431,7 @@

                                                                  Submodules
                                                                  -property connectivity_array[source]
                                                                  +property connectivity_array[source]

                                                                  The connectivity array of shape [atom_i, atom_j, image_j]. atom_i is the index of the atom in the input structure. Since the second atom can be outside of the unit cell, it must be described by both an atom index and an image index. Array data is the solid @@ -13438,14 +13440,14 @@

                                                                  Submodules
                                                                  -get_connections()[source]
                                                                  +get_connections()[source]

                                                                  Get a list of site pairs that are Voronoi Neighbors, along with their real-space distances.

                                                                  -get_sitej(site_index, image_index)[source]
                                                                  +get_sitej(site_index, image_index)[source]

                                                                  Assuming there is some value in the connectivity array at indices (1, 3, 12). site_i can be obtained directly from the input structure (structure[1]). site_j can be obtained by passing 3, 12 to this function.

                                                                  @@ -13461,7 +13463,7 @@

                                                                  Submodules
                                                                  -property max_connectivity[source]
                                                                  +property max_connectivity[source]

                                                                  The 2d array [site_i, site_j] that represents the maximum connectivity of site i to any periodic image of site j.

                                                                  @@ -13470,7 +13472,7 @@

                                                                  Submodules
                                                                  -average_coordination_number(structures, freq=10)[source]
                                                                  +average_coordination_number(structures, freq=10)[source]

                                                                  Calculates the ensemble averaged Voronoi coordination numbers of a list of Structures using VoronoiNN. Typically used for analyzing the output of a Molecular Dynamics run.

                                                                  @@ -13489,7 +13491,7 @@

                                                                  Submodules
                                                                  -contains_peroxide(structure, relative_cutoff=1.1)[source]
                                                                  +contains_peroxide(structure, relative_cutoff=1.1)[source]

                                                                  Determines if a structure contains peroxide anions.

                                                                  Parameters:
                                                                  @@ -13511,7 +13513,7 @@

                                                                  Submodules
                                                                  -get_max_bond_lengths(structure, el_radius_updates=None)[source]
                                                                  +get_max_bond_lengths(structure, el_radius_updates=None)[source]

                                                                  Provides max bond length estimates for a structure based on the JMol table and algorithms.

                                                                  @@ -13532,7 +13534,7 @@

                                                                  Submodules
                                                                  -oxide_type(structure: Structure, relative_cutoff: float = 1.1, return_nbonds: bool = False) → str | tuple[str, int][source]
                                                                  +oxide_type(structure: Structure, relative_cutoff: float = 1.1, return_nbonds: bool = False) → str | tuple[str, int][source]

                                                                  Determines if an oxide is a peroxide/superoxide/ozonide/normal oxide.

                                                                  Parameters:
                                                                  @@ -13548,7 +13550,7 @@

                                                                  Submodules
                                                                  -solid_angle(center, coords)[source]
                                                                  +solid_angle(center, coords)[source]

                                                                  Helper method to calculate the solid angle of a set of coords from the center.

                                                                  Parameters:
                                                                  @@ -13568,7 +13570,7 @@

                                                                  Submodules
                                                                  -sulfide_type(structure)[source]
                                                                  +sulfide_type(structure)[source]

                                                                  Determines if a structure is a sulfide/polysulfide/sulfate.

                                                                  Parameters:
                                                                  @@ -13589,13 +13591,13 @@

                                                                  Submodules
                                                                  -class AbstractComparator[source]
                                                                  +class AbstractComparator[source]

                                                                  Bases: MSONable, ABC

                                                                  Abstract Comparator class. A Comparator defines how sites are compared in a structure.

                                                                  -abstract are_equal(sp1, sp2) → bool[source]
                                                                  +abstract are_equal(sp1, sp2) → bool[source]

                                                                  Defines how the species of two sites are considered equal. For example, one can consider sites to have the same species only when the species are exactly the same, i.e., Fe2+ matches Fe2+ but not @@ -13621,13 +13623,13 @@

                                                                  Submodules
                                                                  -as_dict()[source]
                                                                  +as_dict()[source]

                                                                  MSONable dict.

                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                                  Parameters:

                                                                  dct (dict) – Dict representation.

                                                                  @@ -13640,7 +13642,7 @@

                                                                  Submodules
                                                                  -abstract get_hash(composition)[source]
                                                                  +abstract get_hash(composition)[source]

                                                                  Defines a hash to group structures. This allows structures to be grouped efficiently for comparison. The hash must be invariant under supercell creation. (e.g. composition is not a good hash, but @@ -13663,13 +13665,13 @@

                                                                  Submodules
                                                                  -class ElementComparator[source]
                                                                  +class ElementComparator[source]

                                                                  Bases: AbstractComparator

                                                                  A Comparator that matches elements. i.e. oxidation states are ignored.

                                                                  -are_equal(sp1, sp2) → bool[source]
                                                                  +are_equal(sp1, sp2) → bool[source]

                                                                  True if element:amounts are exactly the same, i.e., oxidation state is not considered.

                                                                  @@ -13692,7 +13694,7 @@

                                                                  Submodules
                                                                  -get_hash(composition)[source]
                                                                  +get_hash(composition)[source]

                                                                  Get the fractional element composition.

                                                                  @@ -13700,12 +13702,12 @@

                                                                  Submodules
                                                                  -class FrameworkComparator[source]
                                                                  +class FrameworkComparator[source]

                                                                  Bases: AbstractComparator

                                                                  A Comparator that matches sites, regardless of species.

                                                                  -are_equal(sp1, sp2) → bool[source]
                                                                  +are_equal(sp1, sp2) → bool[source]

                                                                  True if there are atoms on both sites.

                                                                  Parameters:
                                                                  @@ -13724,7 +13726,7 @@

                                                                  Submodules
                                                                  -get_hash(composition)[source]
                                                                  +get_hash(composition)[source]

                                                                  No hash possible.

                                                                  @@ -13732,13 +13734,13 @@

                                                                  Submodules
                                                                  -class OccupancyComparator[source]
                                                                  +class OccupancyComparator[source]

                                                                  Bases: AbstractComparator

                                                                  A Comparator that matches occupancies on sites, irrespective of the species of those sites.

                                                                  -are_equal(sp1, sp2) → bool[source]
                                                                  +are_equal(sp1, sp2) → bool[source]
                                                                  Parameters:
                                                                    @@ -13759,7 +13761,7 @@

                                                                    Submodules
                                                                    -get_hash(composition)[source]
                                                                    +get_hash(composition)[source]
                                                                    Parameters:

                                                                    composition – Composition.

                                                                    @@ -13780,13 +13782,13 @@

                                                                    Submodules
                                                                    -class OrderDisorderElementComparator[source]
                                                                    +class OrderDisorderElementComparator[source]

                                                                    Bases: AbstractComparator

                                                                    A Comparator that matches sites, given some overlap in the element composition.

                                                                    -are_equal(sp1, sp2) → bool[source]
                                                                    +are_equal(sp1, sp2) → bool[source]

                                                                    True if there is some overlap in composition between the species.

                                                                    Parameters:
                                                                    @@ -13805,7 +13807,7 @@

                                                                    Submodules
                                                                    -get_hash(composition)[source]
                                                                    +get_hash(composition)[source]

                                                                    Get the fractional composition.

                                                                    @@ -13813,7 +13815,7 @@

                                                                    Submodules
                                                                    -class SiteOrderedIStructure(lattice: ArrayLike | Lattice, species: Sequence[CompositionLike], coords: Sequence[ArrayLike], charge: float | None = None, validate_proximity: bool = False, to_unit_cell: bool = False, coords_are_cartesian: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, properties: dict | None = None)[source]
                                                                    +class SiteOrderedIStructure(lattice: ArrayLike | Lattice, species: Sequence[CompositionLike], coords: Sequence[ArrayLike], charge: float | None = None, validate_proximity: bool = False, to_unit_cell: bool = False, coords_are_cartesian: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, properties: dict | None = None)[source]

                                                                    Bases: IStructure

                                                                    Imutable structure where the order of sites matters.

                                                                    In caching reduced structures (see StructureMatcher._get_reduced_structure) @@ -13870,12 +13872,12 @@

                                                                    Submodules
                                                                    -class SpeciesComparator[source]
                                                                    +class SpeciesComparator[source]

                                                                    Bases: AbstractComparator

                                                                    A Comparator that matches species exactly. The default used in StructureMatcher.

                                                                    -are_equal(sp1, sp2) → bool[source]
                                                                    +are_equal(sp1, sp2) → bool[source]

                                                                    True if species are exactly the same, i.e., Fe2+ == Fe2+ but not Fe3+.

                                                                    Parameters:
                                                                    @@ -13897,7 +13899,7 @@

                                                                    Submodules
                                                                    -get_hash(composition: Composition)[source]
                                                                    +get_hash(composition: Composition)[source]

                                                                    Get the fractional composition.

                                                                    @@ -13905,14 +13907,14 @@

                                                                    Submodules
                                                                    -class SpinComparator[source]
                                                                    +class SpinComparator[source]

                                                                    Bases: AbstractComparator

                                                                    A Comparator that matches magnetic structures to their inverse spins. This comparator is primarily used to filter magnetically ordered structures with opposite spins, which are equivalent.

                                                                    -are_equal(sp1, sp2) → bool[source]
                                                                    +are_equal(sp1, sp2) → bool[source]

                                                                    True if species are exactly the same, i.e., Fe2+ == Fe2+ but not Fe3+. and the spins are reversed. i.e., spin up maps to spin down, and vice versa.

                                                                    @@ -13936,7 +13938,7 @@

                                                                    Submodules
                                                                    -get_hash(composition)[source]
                                                                    +get_hash(composition)[source]

                                                                    Get the fractional composition.

                                                                    @@ -13944,7 +13946,7 @@

                                                                    Submodules
                                                                    -class StructureMatcher(ltol: float = 0.2, stol: float = 0.3, angle_tol: float = 5, primitive_cell: bool = True, scale: bool = True, attempt_supercell: bool = False, allow_subset: bool = False, comparator: AbstractComparator | None = None, supercell_size: Literal['num_sites', 'num_atoms', 'volume'] = 'num_sites', ignored_species: Sequence[SpeciesLike] = ())[source]
                                                                    +class StructureMatcher(ltol: float = 0.2, stol: float = 0.3, angle_tol: float = 5, primitive_cell: bool = True, scale: bool = True, attempt_supercell: bool = False, allow_subset: bool = False, comparator: AbstractComparator | None = None, supercell_size: Literal['num_sites', 'num_atoms', 'volume'] = 'num_sites', ignored_species: Sequence[SpeciesLike] = ())[source]

                                                                    Bases: MSONable

                                                                    Match structures by similarity.

                                                                    Algorithm: @@ -14040,13 +14042,13 @@

                                                                    Submodules
                                                                    -as_dict()[source]
                                                                    +as_dict()[source]

                                                                    MSONable dict.

                                                                    -fit(struct1: Structure, struct2: Structure, symmetric: bool = False, skip_structure_reduction: bool = False) → bool[source]
                                                                    +fit(struct1: Structure, struct2: Structure, symmetric: bool = False, skip_structure_reduction: bool = False) → bool[source]

                                                                    Fit two structures.

                                                                    Parameters:
                                                                    @@ -14071,7 +14073,7 @@

                                                                    Submodules
                                                                    -fit_anonymous(struct1: Structure, struct2: Structure, niggli: bool = True, skip_structure_reduction: bool = False) → bool[source]
                                                                    +fit_anonymous(struct1: Structure, struct2: Structure, niggli: bool = True, skip_structure_reduction: bool = False) → bool[source]

                                                                    Performs an anonymous fitting, which allows distinct species in one structure to map to another. e.g. to compare if the Li2O and Na2O structures are similar.

                                                                    @@ -14095,7 +14097,7 @@

                                                                    Submodules
                                                                    -classmethod from_dict(dct: dict) → Self[source]
                                                                    +classmethod from_dict(dct: dict) → Self[source]
                                                                    Parameters:

                                                                    dct (dict) – Dict representation.

                                                                    @@ -14108,7 +14110,7 @@

                                                                    Submodules
                                                                    -get_all_anonymous_mappings(struct1, struct2, niggli=True, include_dist=False)[source]
                                                                    +get_all_anonymous_mappings(struct1, struct2, niggli=True, include_dist=False)[source]

                                                                    Performs an anonymous fitting, which allows distinct species in one structure to map to another. Returns a dictionary of species substitutions that are within tolerance.

                                                                    @@ -14129,7 +14131,7 @@

                                                                    Submodules
                                                                    -get_best_electronegativity_anonymous_mapping(struct1: Structure, struct2: Structure) → dict | None[source]
                                                                    +get_best_electronegativity_anonymous_mapping(struct1: Structure, struct2: Structure) → dict | None[source]

                                                                    Performs an anonymous fitting, which allows distinct species in one structure to map to another. e.g. to compare if the Li2O and Na2O structures are similar. If multiple substitutions are within tolerance @@ -14153,7 +14155,7 @@

                                                                    Submodules
                                                                    -get_mapping(superset, subset)[source]
                                                                    +get_mapping(superset, subset)[source]

                                                                    Calculate the mapping from superset to subset.

                                                                    Parameters:
                                                                    @@ -14173,7 +14175,7 @@

                                                                    Submodules
                                                                    -get_rms_anonymous(struct1, struct2)[source]
                                                                    +get_rms_anonymous(struct1, struct2)[source]

                                                                    Performs an anonymous fitting, which allows distinct species in one structure to map to another. e.g. to compare if the Li2O and Na2O structures are similar.

                                                                    @@ -14201,7 +14203,7 @@

                                                                    Submodules
                                                                    -get_rms_dist(struct1, struct2)[source]
                                                                    +get_rms_dist(struct1, struct2)[source]

                                                                    Calculate RMS displacement between two structures.

                                                                    Parameters:
                                                                    @@ -14220,7 +14222,7 @@

                                                                    Submodules
                                                                    -get_s2_like_s1(struct1, struct2, include_ignored_species=True)[source]
                                                                    +get_s2_like_s1(struct1, struct2, include_ignored_species=True)[source]

                                                                    Performs transformations on struct2 to put it in a basis similar to struct1 (without changing any of the inter-site distances).

                                                                    @@ -14243,7 +14245,7 @@

                                                                    Submodules
                                                                    -get_supercell_matrix(supercell, struct) → ndarray | None[source]
                                                                    +get_supercell_matrix(supercell, struct) → ndarray | None[source]

                                                                    Get the matrix for transforming struct to supercell. This can be used for very distorted ‘supercells’ where the primitive cell is impossible to find.

                                                                    @@ -14251,7 +14253,7 @@

                                                                    Submodules
                                                                    -get_transformation(struct1, struct2)[source]
                                                                    +get_transformation(struct1, struct2)[source]

                                                                    Get the supercell transformation, fractional translation vector, and a mapping to transform struct2 to be similar to struct1.

                                                                    @@ -14281,7 +14283,7 @@

                                                                    Submodules
                                                                    -group_structures(s_list, anonymous=False)[source]
                                                                    +group_structures(s_list, anonymous=False)[source]

                                                                    Given a list of structures, use fit to group them by structural equality.

                                                                    @@ -14347,7 +14349,7 @@

                                                                    Submodules
                                                                    -class NanoscaleStability(se_analyzers, symprec=1e-05)[source]
                                                                    +class NanoscaleStability(se_analyzers, symprec=1e-05)[source]

                                                                    Bases: object

                                                                    A class for analyzing the stability of nanoparticles of different polymorphs with respect to size. The Wulff shape will be the model for the @@ -14363,7 +14365,7 @@

                                                                    Submodules
                                                                    -se_analyzers[source]
                                                                    +se_analyzers[source]

                                                                    Each item corresponds to a different polymorph.

                                                                    Type:
                                                                    @@ -14374,7 +14376,7 @@

                                                                    Submodules
                                                                    -symprec[source]
                                                                    +symprec[source]

                                                                    Tolerance for symmetry finding. See WulffShape.

                                                                    Type:
                                                                    @@ -14386,7 +14388,7 @@

                                                                    Submodules
                                                                    -static bulk_gform(bulk_entry)[source]
                                                                    +static bulk_gform(bulk_entry)[source]

                                                                    Get the formation energy of the bulk.

                                                                    Parameters:
                                                                    @@ -14403,7 +14405,7 @@

                                                                    Submodules
                                                                    -plot_all_stability_map(max_r, increments=50, delu_dict=None, delu_default=0, ax=None, labels=None, from_sphere_area=False, e_units='keV', r_units='nanometers', normalize=False, scale_per_atom=False)[source]
                                                                    +plot_all_stability_map(max_r, increments=50, delu_dict=None, delu_default=0, ax=None, labels=None, from_sphere_area=False, e_units='keV', r_units='nanometers', normalize=False, scale_per_atom=False)[source]
                                                                    Get the plot of the formation energy of a particles

                                                                    of different polymorphs against its effect radius.

                                                                    @@ -14436,7 +14438,7 @@

                                                                    Submodules
                                                                    -plot_one_stability_map(analyzer, max_r, delu_dict=None, label='', increments=50, delu_default=0, ax=None, from_sphere_area=False, e_units='keV', r_units='nanometers', normalize=False, scale_per_atom=False)[source]
                                                                    +plot_one_stability_map(analyzer, max_r, delu_dict=None, label='', increments=50, delu_default=0, ax=None, from_sphere_area=False, e_units='keV', r_units='nanometers', normalize=False, scale_per_atom=False)[source]
                                                                    Get the plot of the formation energy of a particle against its

                                                                    effect radius.

                                                                    @@ -14473,7 +14475,7 @@

                                                                    Submodules
                                                                    -scaled_wulff(wulff_shape, r)[source]
                                                                    +scaled_wulff(wulff_shape, r)[source]
                                                                    Scales the Wulff shape with an effective radius r. Note that the resulting

                                                                    Wulff does not necessarily have the same effective radius as the one provided. The Wulff shape is scaled by its surface energies where first @@ -14496,7 +14498,7 @@

                                                                    Submodules
                                                                    -solve_equilibrium_point(analyzer1, analyzer2, delu_dict=None, delu_default=0, units='nanometers')[source]
                                                                    +solve_equilibrium_point(analyzer1, analyzer2, delu_dict=None, delu_default=0, units='nanometers')[source]

                                                                    Get the radial size of two particles where equilibrium is reached between both particles. NOTE: the solution here is not the same as the solution visualized in the plot because solving for r requires that both the total surface area and @@ -14526,7 +14528,7 @@

                                                                    Submodules
                                                                    -wulff_gform_and_r(wulff_shape, bulk_entry, r, from_sphere_area=False, r_units='nanometers', e_units='keV', normalize=False, scale_per_atom=False)[source]
                                                                    +wulff_gform_and_r(wulff_shape, bulk_entry, r, from_sphere_area=False, r_units='nanometers', e_units='keV', normalize=False, scale_per_atom=False)[source]

                                                                    Calculates the formation energy of the particle with arbitrary radius r.

                                                                    Parameters:
                                                                    @@ -14554,7 +14556,7 @@

                                                                    Submodules
                                                                    -class SlabEntry(structure, energy, miller_index, correction=0.0, parameters=None, data=None, entry_id=None, label=None, adsorbates=None, clean_entry=None, marker=None, color=None)[source]
                                                                    +class SlabEntry(structure, energy, miller_index, correction=0.0, parameters=None, data=None, entry_id=None, label=None, adsorbates=None, clean_entry=None, marker=None, color=None)[source]

                                                                    Bases: ComputedStructureEntry

                                                                    A ComputedStructureEntry object encompassing all data relevant to a

                                                                    slab for analyzing surface thermodynamics.

                                                                    @@ -14562,7 +14564,7 @@

                                                                    Submodules
                                                                    -miller_index[source]
                                                                    +miller_index[source]

                                                                    Miller index of plane parallel to surface.

                                                                    Type:
                                                                    @@ -14573,7 +14575,7 @@

                                                                    Submodules
                                                                    -label[source]
                                                                    +label[source]

                                                                    Brief description for this slab.

                                                                    Type:
                                                                    @@ -14584,7 +14586,7 @@

                                                                    Submodules
                                                                    -adsorbates[source]
                                                                    +adsorbates[source]

                                                                    List of ComputedStructureEntry for the types of adsorbates.

                                                                    Type:
                                                                    @@ -14595,7 +14597,7 @@

                                                                    Submodules
                                                                    -clean_entry[source]
                                                                    +clean_entry[source]

                                                                    SlabEntry for the corresponding clean slab for an adsorbed slab.

                                                                    Type:
                                                                    @@ -14606,7 +14608,7 @@

                                                                    Submodules
                                                                    -ads_entries_dict[source]
                                                                    +ads_entries_dict[source]

                                                                    Dictionary where the key is the reduced composition of the adsorbate entry and value is the entry itself.

                                                                    @@ -14646,61 +14648,61 @@

                                                                    Submodules
                                                                    -property Nads_in_slab[source]
                                                                    +property Nads_in_slab[source]

                                                                    The TOTAL number of adsorbates in the slab on BOTH sides.

                                                                    -property Nsurfs_ads_in_slab[source]
                                                                    +property Nsurfs_ads_in_slab[source]

                                                                    The TOTAL number of adsorbed surfaces in the slab.

                                                                    -as_dict()[source]
                                                                    +as_dict()[source]

                                                                    Get dict which contains Slab Entry data.

                                                                    -property cleaned_up_slab[source]
                                                                    +property cleaned_up_slab[source]

                                                                    A slab with the adsorbates removed.

                                                                    -property create_slab_label[source]
                                                                    +property create_slab_label[source]

                                                                    A label (str) for this particular slab based on composition, coverage and Miller index.

                                                                    -classmethod from_computed_structure_entry(entry, miller_index, label=None, adsorbates=None, clean_entry=None, **kwargs) → Self[source]
                                                                    +classmethod from_computed_structure_entry(entry, miller_index, label=None, adsorbates=None, clean_entry=None, **kwargs) → Self[source]

                                                                    Get SlabEntry from a ComputedStructureEntry.

                                                                    -classmethod from_dict(dct: dict) → Self[source]
                                                                    +classmethod from_dict(dct: dict) → Self[source]

                                                                    Get a SlabEntry by reading in an dictionary.

                                                                    -property get_monolayer[source]
                                                                    +property get_monolayer[source]

                                                                    The primitive unit surface area density of the adsorbate.

                                                                    -property get_unit_primitive_area[source]
                                                                    +property get_unit_primitive_area[source]

                                                                    The surface area of the adsorbed system per unit area of the primitive slab system.

                                                                    -gibbs_binding_energy(eads=False)[source]
                                                                    +gibbs_binding_energy(eads=False)[source]

                                                                    Get the adsorption energy or Gibbs binding energy of an adsorbate on a surface.

                                                                    Parameters:
                                                                    @@ -14713,13 +14715,13 @@

                                                                    Submodules
                                                                    -property surface_area[source]
                                                                    +property surface_area[source]

                                                                    Calculate the surface area of the slab.

                                                                    -surface_energy(ucell_entry, ref_entries=None)[source]
                                                                    +surface_energy(ucell_entry, ref_entries=None)[source]

                                                                    Calculates the surface energy of this SlabEntry.

                                                                    Parameters:
                                                                    @@ -14746,7 +14748,7 @@

                                                                    Submodules
                                                                    -class SurfaceEnergyPlotter(all_slab_entries, ucell_entry, ref_entries=None)[source]
                                                                    +class SurfaceEnergyPlotter(all_slab_entries, ucell_entry, ref_entries=None)[source]

                                                                    Bases: object

                                                                    A class used for generating plots to analyze the thermodynamics of surfaces of a material. Produces stability maps of different slab configurations, @@ -14754,7 +14756,7 @@

                                                                    Submodules
                                                                    -all_slab_entries[source]
                                                                    +all_slab_entries[source]

                                                                    Either a list of SlabEntry objects (note for a list, the SlabEntry must have the adsorbates and clean_entry parameter plugged in) or a Nested dictionary containing a list of entries for slab calculations as @@ -14784,7 +14786,7 @@

                                                                    Submodules
                                                                    -color_dict[source]
                                                                    +color_dict[source]

                                                                    Dictionary of colors (r,g,b,a) when plotting surface energy stability. The keys are individual surface entries where clean surfaces have a solid color while the corresponding adsorbed surface will be transparent.

                                                                    @@ -14797,7 +14799,7 @@

                                                                    Submodules
                                                                    -ucell_entry[source]
                                                                    +ucell_entry[source]

                                                                    ComputedStructureEntry of the bulk reference for this particular material.

                                                                    @@ -14809,7 +14811,7 @@

                                                                    Submodules
                                                                    -ref_entries[source]
                                                                    +ref_entries[source]

                                                                    List of ComputedStructureEntries to be used for calculating chemical potential.

                                                                    Type:
                                                                    @@ -14820,7 +14822,7 @@

                                                                    Submodules
                                                                    -facet_color_dict[source]
                                                                    +facet_color_dict[source]

                                                                    Randomly generated dictionary of colors associated with each facet.

                                                                    Type:
                                                                    @@ -14857,7 +14859,7 @@

                                                                    Submodules
                                                                    -BE_vs_clean_SE(delu_dict, delu_default=0, plot_eads=False, annotate_monolayer=True, JPERM2=False)[source]
                                                                    +BE_vs_clean_SE(delu_dict, delu_default=0, plot_eads=False, annotate_monolayer=True, JPERM2=False)[source]
                                                                    For each facet, plot the clean surface energy against the most

                                                                    stable binding energy.

                                                                    @@ -14892,7 +14894,7 @@

                                                                    Submodules
                                                                    -area_frac_vs_chempot_plot(ref_delu: Symbol, chempot_range: list[float], delu_dict: dict[Symbol, float] | None = None, delu_default: float = 0, increments: int = 10, no_clean: bool = False, no_doped: bool = False) → Axes[source]
                                                                    +area_frac_vs_chempot_plot(ref_delu: Symbol, chempot_range: list[float], delu_dict: dict[Symbol, float] | None = None, delu_default: float = 0, increments: int = 10, no_clean: bool = False, no_doped: bool = False) → Axes[source]

                                                                    1D plot. Plots the change in the area contribution of each facet as a function of chemical potential.

                                                                    @@ -14922,7 +14924,7 @@

                                                                    Submodules
                                                                    -static chempot_plot_addons(ax, xrange, ref_el, pad=2.4, rect=None, ylim=None)[source]
                                                                    +static chempot_plot_addons(ax, xrange, ref_el, pad=2.4, rect=None, ylim=None)[source]

                                                                    Helper function to a chempot plot look nicer.

                                                                    Parameters:
                                                                    @@ -14943,7 +14945,7 @@

                                                                    Submodules
                                                                    -chempot_vs_gamma(ref_delu, chempot_range, miller_index=(), delu_dict=None, delu_default=0, JPERM2=False, show_unstable=False, ylim=None, plt=None, no_clean=False, no_doped=False, use_entry_labels=False, no_label=False)[source]
                                                                    +chempot_vs_gamma(ref_delu, chempot_range, miller_index=(), delu_dict=None, delu_default=0, JPERM2=False, show_unstable=False, ylim=None, plt=None, no_clean=False, no_doped=False, use_entry_labels=False, no_label=False)[source]
                                                                    Plots the surface energy as a function of chemical potential.

                                                                    Each facet will be associated with its own distinct colors. Dashed lines will represent stoichiometries different from that @@ -14988,7 +14990,7 @@

                                                                    Submodules
                                                                    -chempot_vs_gamma_plot_one(ax: Axes, entry: SlabEntry, ref_delu: Symbol, chempot_range: list[float], delu_dict: dict[Symbol, float] | None = None, delu_default: float = 0, label: str = '', JPERM2: bool = False) → Axes[source]
                                                                    +chempot_vs_gamma_plot_one(ax: Axes, entry: SlabEntry, ref_delu: Symbol, chempot_range: list[float], delu_dict: dict[Symbol, float] | None = None, delu_default: float = 0, label: str = '', JPERM2: bool = False) → Axes[source]

                                                                    Helper function to help plot the surface energy of a single SlabEntry as a function of chemical potential.

                                                                    @@ -15018,7 +15020,7 @@

                                                                    Submodules
                                                                    -color_palette_dict(alpha=0.35)[source]
                                                                    +color_palette_dict(alpha=0.35)[source]

                                                                    Helper function to assign each facet a unique color using a dictionary.

                                                                    Parameters:
                                                                    @@ -15035,7 +15037,7 @@

                                                                    Submodules
                                                                    -get_stable_entry_at_u(miller_index, delu_dict=None, delu_default=0, no_doped=False, no_clean=False) → tuple[SlabEntry, float][source]
                                                                    +get_stable_entry_at_u(miller_index, delu_dict=None, delu_default=0, no_doped=False, no_clean=False) → tuple[SlabEntry, float][source]
                                                                    Get the entry corresponding to the most stable slab for a particular

                                                                    facet at a specific chempot. We assume that surface energy is constant so all free variables must be set with delu_dict, otherwise they are @@ -15065,7 +15067,7 @@

                                                                    Submodules
                                                                    -get_surface_equilibrium(slab_entries, delu_dict=None)[source]
                                                                    +get_surface_equilibrium(slab_entries, delu_dict=None)[source]
                                                                    Takes in a list of SlabEntries and calculates the chemical potentials

                                                                    at which all slabs in the list coexists simultaneously. Useful for building surface phase diagrams. Note that to solve for x equations @@ -15097,7 +15099,7 @@

                                                                    Submodules
                                                                    -monolayer_vs_BE(plot_eads=False)[source]
                                                                    +monolayer_vs_BE(plot_eads=False)[source]
                                                                    Plots the binding energy as a function of monolayers (ML), i.e.

                                                                    the fractional area adsorbate density for all facets. For each facet at a specific monolayer, only plot the lowest binding energy.

                                                                    @@ -15119,7 +15121,7 @@

                                                                    Submodules
                                                                    -set_all_variables(delu_dict, delu_default)[source]
                                                                    +set_all_variables(delu_dict, delu_default)[source]
                                                                    Set all chemical potential values and returns a dictionary where

                                                                    the key is a sympy Symbol and the value is a float (chempot).

                                                                    @@ -15142,7 +15144,7 @@

                                                                    Submodules
                                                                    -stable_u_range_dict(chempot_range, ref_delu, no_doped=True, no_clean=False, delu_dict=None, miller_index=(), dmu_at_0=False, return_se_dict=False)[source]
                                                                    +stable_u_range_dict(chempot_range, ref_delu, no_doped=True, no_clean=False, delu_dict=None, miller_index=(), dmu_at_0=False, return_se_dict=False)[source]

                                                                    Creates a dictionary where each entry is a key pointing to a chemical potential range where the surface of that entry is stable. Does so by enumerating through all possible solutions (intersect) @@ -15178,7 +15180,7 @@

                                                                    Submodules
                                                                    -surface_chempot_range_map(elements, miller_index, ranges, incr=50, no_doped=False, no_clean=False, delu_dict=None, ax=None, annotate=True, show_unphysical_only=False, fontsize=10) → Axes[source]
                                                                    +surface_chempot_range_map(elements, miller_index, ranges, incr=50, no_doped=False, no_clean=False, delu_dict=None, ax=None, annotate=True, show_unphysical_only=False, fontsize=10) → Axes[source]
                                                                    Adapted from the get_chempot_range_map() method in the PhaseDiagram

                                                                    class. Plot the chemical potential range map based on surface energy stability. Currently works only for 2-component PDs. At @@ -15218,7 +15220,7 @@

                                                                    Submodules
                                                                    -wulff_from_chempot(delu_dict=None, delu_default=0, symprec=1e-05, no_clean=False, no_doped=False) → WulffShape[source]
                                                                    +wulff_from_chempot(delu_dict=None, delu_default=0, symprec=1e-05, no_clean=False, no_doped=False) → WulffShape[source]

                                                                    Method to get the Wulff shape at a specific chemical potential.

                                                                    Parameters:
                                                                    @@ -15245,13 +15247,13 @@

                                                                    Submodules
                                                                    -class WorkFunctionAnalyzer(structure: Structure, locpot_along_c, efermi, shift=0, blength=3.5)[source]
                                                                    +class WorkFunctionAnalyzer(structure: Structure, locpot_along_c, efermi, shift=0, blength=3.5)[source]

                                                                    Bases: object

                                                                    A class used for calculating the work function from a slab model and visualizing the behavior of the local potential along the slab.

                                                                    -efermi[source]
                                                                    +efermi[source]

                                                                    The Fermi energy.

                                                                    Type:
                                                                    @@ -15262,7 +15264,7 @@

                                                                    Submodules
                                                                    -locpot_along_c[source]
                                                                    +locpot_along_c[source]

                                                                    Local potential in eV along points along the c axis.

                                                                    Type:
                                                                    @@ -15273,7 +15275,7 @@

                                                                    Submodules
                                                                    -vacuum_locpot[source]
                                                                    +vacuum_locpot[source]

                                                                    The maximum local potential along the c direction for the slab model, i.e. the potential at the vacuum.

                                                                    @@ -15285,7 +15287,7 @@

                                                                    Submodules
                                                                    -work_function[source]
                                                                    +work_function[source]

                                                                    The minimum energy needed to move an electron from the surface to infinity. Defined as the difference between the potential at the vacuum and the Fermi energy.

                                                                    @@ -15297,7 +15299,7 @@

                                                                    Submodules
                                                                    -slab[source]
                                                                    +slab[source]

                                                                    The slab structure model.

                                                                    Type:
                                                                    @@ -15308,7 +15310,7 @@

                                                                    Submodules
                                                                    -along_c[source]
                                                                    +along_c[source]

                                                                    Points along the c direction with same increments as the locpot in the c axis.

                                                                    Type:
                                                                    @@ -15319,7 +15321,7 @@

                                                                    Submodules
                                                                    -ave_locpot[source]
                                                                    +ave_locpot[source]

                                                                    Mean of the minimum and maximum (vacuum) locpot along c.

                                                                    Type:
                                                                    @@ -15330,7 +15332,7 @@

                                                                    Submodules
                                                                    -sorted_sites[source]
                                                                    +sorted_sites[source]

                                                                    List of sites from the slab sorted along the c direction.

                                                                    Type:
                                                                    @@ -15341,7 +15343,7 @@

                                                                    Submodules
                                                                    -ave_bulk_p[source]
                                                                    +ave_bulk_p[source]

                                                                    The average locpot of the slab region along the c direction.

                                                                    Type:
                                                                    @@ -15367,7 +15369,7 @@

                                                                    Submodules
                                                                    -classmethod from_files(poscar_filename, locpot_filename, outcar_filename, shift=0, blength=3.5) → Self[source]
                                                                    +classmethod from_files(poscar_filename, locpot_filename, outcar_filename, shift=0, blength=3.5) → Self[source]

                                                                    Initialize a WorkFunctionAnalyzer from POSCAR, LOCPOT, and OUTCAR files.

                                                                    Parameters:
                                                                    @@ -15391,7 +15393,7 @@

                                                                    Submodules
                                                                    -get_labels(plt, label_fontsize=10)[source]
                                                                    +get_labels(plt, label_fontsize=10)[source]

                                                                    Handles the optional labelling of the plot with relevant quantities.

                                                                    Parameters:
                                                                    @@ -15406,7 +15408,7 @@

                                                                    Submodules
                                                                    -get_locpot_along_slab_plot(label_energies=True, plt=None, label_fontsize=10)[source]
                                                                    +get_locpot_along_slab_plot(label_energies=True, plt=None, label_fontsize=10)[source]
                                                                    Get a plot of the local potential (eV) vs the

                                                                    position along the c axis of the slab model (Ang).

                                                                    @@ -15427,7 +15429,7 @@

                                                                    Submodules
                                                                    -is_converged(min_points_frac=0.015, tol: float = 0.0025)[source]
                                                                    +is_converged(min_points_frac=0.015, tol: float = 0.0025)[source]
                                                                    A well converged work function should have a flat electrostatic

                                                                    potential within some distance (min_point) about where the peak electrostatic potential is found along the c direction of the @@ -15452,7 +15454,7 @@

                                                                    Submodules
                                                                    -entry_dict_from_list(all_slab_entries) → dict[source]
                                                                    +entry_dict_from_list(all_slab_entries) → dict[source]

                                                                    Converts a list of SlabEntry to an appropriate dictionary. It is assumed that if there is no adsorbate, then it is a clean SlabEntry and that adsorbed SlabEntry has the clean_entry parameter set.

                                                                    @@ -15476,7 +15478,7 @@

                                                                    Submodules
                                                                    -sub_chempots(gamma_dict, chempots)[source]
                                                                    +sub_chempots(gamma_dict, chempots)[source]
                                                                    Uses dot product of numpy array to sub chemical potentials

                                                                    into the surface grand potential. This is much faster than using the subs function in sympy.

                                                                    @@ -15503,7 +15505,7 @@

                                                                    Submodules
                                                                    -class ThermoData(data_type, cpdname, phaseinfo, formula, value, ref='', method='', temp_range=(298, 298), uncertainty=None)[source]
                                                                    +class ThermoData(data_type, cpdname, phaseinfo, formula, value, ref='', method='', temp_range=(298, 298), uncertainty=None)[source]

                                                                    Bases: object

                                                                    Container for experimental thermo-chemical data.

                                                                    @@ -15531,13 +15533,13 @@

                                                                    Submodules
                                                                    -as_dict()[source]
                                                                    +as_dict()[source]

                                                                    Get MSONable dict.

                                                                    -classmethod from_dict(dct: dict) → Self[source]
                                                                    +classmethod from_dict(dct: dict) → Self[source]
                                                                    Parameters:

                                                                    dct (dict) – Dict representation.

                                                                    @@ -15559,7 +15561,7 @@

                                                                    Submodules
                                                                    -class NEBAnalysis(r, energies, forces, structures, spline_options=None)[source]
                                                                    +class NEBAnalysis(r, energies, forces, structures, spline_options=None)[source]

                                                                    Bases: MSONable

                                                                    An NEBAnalysis class.

                                                                    Initialize an NEBAnalysis from the cumulative root mean squared distances @@ -15581,7 +15583,7 @@

                                                                    Submodules
                                                                    -as_dict()[source]
                                                                    +as_dict()[source]

                                                                    Dict representation of NEBAnalysis.

                                                                    Returns:
                                                                    @@ -15592,7 +15594,7 @@

                                                                    Submodules
                                                                    -classmethod from_dir(root_dir, relaxation_dirs=None, **kwargs) → Self[source]
                                                                    +classmethod from_dir(root_dir, relaxation_dirs=None, **kwargs) → Self[source]

                                                                    Initialize a NEBAnalysis object from a directory of a NEB run. Note that OUTCARs must be present in all image directories. For the terminal OUTCARs from relaxation calculations, you can specify the @@ -15633,7 +15635,7 @@

                                                                    Submodules
                                                                    -classmethod from_outcars(outcars, structures, **kwargs) → Self[source]
                                                                    +classmethod from_outcars(outcars, structures, **kwargs) → Self[source]

                                                                    Initialize an NEBAnalysis from Outcar and Structure objects. Use the static constructors, e.g. from_dir instead if you prefer to have these automatically generated from a directory of NEB @@ -15655,7 +15657,7 @@

                                                                    Submodules
                                                                    -get_extrema(normalize_rxn_coordinate=True)[source]
                                                                    +get_extrema(normalize_rxn_coordinate=True)[source]

                                                                    Get the positions of the extrema along the MEP. Both local minimums and maximums are returned.

                                                                    @@ -15674,7 +15676,7 @@

                                                                    Submodules
                                                                    -get_plot(normalize_rxn_coordinate: bool = True, label_barrier: bool = True) → Axes[source]
                                                                    +get_plot(normalize_rxn_coordinate: bool = True, label_barrier: bool = True) → Axes[source]

                                                                    Get an NEB plot. Uses Henkelman’s approach of spline fitting each section of the reaction path based on tangent force and energies.

                                                                    @@ -15696,7 +15698,7 @@

                                                                    Submodules
                                                                    -setup_spline(spline_options=None)[source]
                                                                    +setup_spline(spline_options=None)[source]

                                                                    Setup of the options for the spline interpolation.

                                                                    Parameters:
                                                                    @@ -15711,7 +15713,7 @@

                                                                    Submodules
                                                                    -combine_neb_plots(neb_analyses, arranged_neb_analyses=False, reverse_plot=False)[source]
                                                                    +combine_neb_plots(neb_analyses, arranged_neb_analyses=False, reverse_plot=False)[source]

                                                                    neb_analyses: a list of NEBAnalysis objects.

                                                                    arranged_neb_analyses: The code connects two end points with the smallest-energy difference. If all end points have very close energies, it’s @@ -15745,7 +15747,7 @@

                                                                    Submodules
                                                                    -class WulffFacet(normal, e_surf, normal_pt, dual_pt, index, m_ind_orig, miller)[source]
                                                                    +class WulffFacet(normal, e_surf, normal_pt, dual_pt, index, m_ind_orig, miller)[source]

                                                                    Bases: object

                                                                    Helper container for each Wulff plane.

                                                                    @@ -15765,7 +15767,7 @@

                                                                    Submodules
                                                                    -class WulffShape(lattice: Lattice, miller_list, e_surf_list, symprec=1e-05)[source]
                                                                    +class WulffShape(lattice: Lattice, miller_list, e_surf_list, symprec=1e-05)[source]

                                                                    Bases: object

                                                                    Generate Wulff Shape from list of miller index and surface energies, with given conventional unit cell. @@ -15783,7 +15785,7 @@

                                                                    Submodules
                                                                    -debug[source]
                                                                    +debug[source]

                                                                    Whether to print debug information.

                                                                    Type:
                                                                    @@ -15794,7 +15796,7 @@

                                                                    Submodules
                                                                    -alpha[source]
                                                                    +alpha[source]

                                                                    Transparency of the Wulff shape.

                                                                    Type:
                                                                    @@ -15805,7 +15807,7 @@

                                                                    Submodules
                                                                    -color_set[source]
                                                                    +color_set[source]

                                                                    colors to use for facets.

                                                                    Type:
                                                                    @@ -15816,7 +15818,7 @@

                                                                    Submodules
                                                                    -grid_off[source]
                                                                    +grid_off[source]

                                                                    Whether to turn off the grid.

                                                                    Type:
                                                                    @@ -15827,7 +15829,7 @@

                                                                    Submodules
                                                                    -axis_off[source]
                                                                    +axis_off[source]

                                                                    Whether to turn off the axis.

                                                                    Type:
                                                                    @@ -15838,7 +15840,7 @@

                                                                    Submodules
                                                                    -show_area[source]
                                                                    +show_area[source]

                                                                    Whether to show the area of each facet.

                                                                    Type:
                                                                    @@ -15849,7 +15851,7 @@

                                                                    Submodules
                                                                    -off_color[source]
                                                                    +off_color[source]

                                                                    Color of facets not on the Wulff shape.

                                                                    Type:
                                                                    @@ -15860,7 +15862,7 @@

                                                                    Submodules
                                                                    -structure[source]
                                                                    +structure[source]

                                                                    Input conventional unit cell (with H) from lattice.

                                                                    Type:
                                                                    @@ -15871,7 +15873,7 @@

                                                                    Submodules
                                                                    -miller_list[source]
                                                                    +miller_list[source]

                                                                    input Miller indices, for hcp in the form of hkil.

                                                                    Type:
                                                                    @@ -15882,7 +15884,7 @@

                                                                    Submodules
                                                                    -hkl_list[source]
                                                                    +hkl_list[source]

                                                                    Modified Miller indices in the same order as input_miller.

                                                                    Type:
                                                                    @@ -15893,7 +15895,7 @@

                                                                    Submodules
                                                                    -e_surf_list[source]
                                                                    +e_surf_list[source]

                                                                    input surface energies in the same order as input_miller.

                                                                    Type:
                                                                    @@ -15904,7 +15906,7 @@

                                                                    Submodules
                                                                    -lattice[source]
                                                                    +lattice[source]

                                                                    Input lattice for the conventional unit cell.

                                                                    Type:
                                                                    @@ -15915,7 +15917,7 @@

                                                                    Submodules
                                                                    -facets[source]
                                                                    +facets[source]

                                                                    WulffFacet objects considering symmetry.

                                                                    Type:
                                                                    @@ -15926,7 +15928,7 @@

                                                                    Submodules
                                                                    -dual_cv_simp[source]
                                                                    +dual_cv_simp[source]

                                                                    Simplices from the dual convex hull (dual_pt).

                                                                    Type:
                                                                    @@ -15937,7 +15939,7 @@

                                                                    Submodules
                                                                    -wulff_pt_list[source]
                                                                    +wulff_pt_list[source]

                                                                    Wulff points.

                                                                    Type:
                                                                    @@ -15948,7 +15950,7 @@

                                                                    Submodules
                                                                    -wulff_cv_simp[source]
                                                                    +wulff_cv_simp[source]

                                                                    Simplices from the convex hull of wulff_pt_list.

                                                                    Type:
                                                                    @@ -15959,7 +15961,7 @@

                                                                    Submodules
                                                                    -on_wulff[source]
                                                                    +on_wulff[source]

                                                                    List for all input_miller, True if on the Wulff shape.

                                                                    Type:
                                                                    @@ -15970,7 +15972,7 @@

                                                                    Submodules
                                                                    -color_area[source]
                                                                    +color_area[source]

                                                                    List for all input_miller, total area on the Wulff shape, off_wulff = 0.

                                                                    Type:
                                                                    @@ -15981,7 +15983,7 @@

                                                                    Submodules
                                                                    -miller_area[source]
                                                                    +miller_area[source]

                                                                    Dictionary of Miller indices and their corresponding areas.

                                                                    Type:
                                                                    @@ -16002,21 +16004,21 @@

                                                                    Submodules
                                                                    -property anisotropy: float[source]
                                                                    +property anisotropy: float[source]

                                                                    Returns: float: Coefficient of Variation from weighted surface energy. The ideal sphere is 0.

                                                                    -property area_fraction_dict: dict[tuple, float][source]
                                                                    +property area_fraction_dict: dict[tuple, float][source]

                                                                    Returns: dict: {hkl: area_hkl/total area on wulff}.

                                                                    -property effective_radius: float[source]
                                                                    +property effective_radius: float[source]

                                                                    Radius of the WulffShape (in Angstroms) when the WulffShape is approximated as a sphere.

                                                                    Returns:
                                                                    @@ -16030,13 +16032,13 @@

                                                                    Submodules
                                                                    -get_line_in_facet(facet)[source]
                                                                    +get_line_in_facet(facet)[source]

                                                                    Get the sorted pts in a facet used to draw a line.

                                                                    -get_plot(color_set='PuBu', grid_off=True, axis_off=True, show_area=False, alpha=1, off_color='red', direction=None, bar_pos=(0.75, 0.15, 0.05, 0.65), bar_on=False, units_in_JPERM2=True, legend_on=True, aspect_ratio=(8, 8), custom_colors=None)[source]
                                                                    +get_plot(color_set='PuBu', grid_off=True, axis_off=True, show_area=False, alpha=1, off_color='red', direction=None, bar_pos=(0.75, 0.15, 0.05, 0.65), bar_on=False, units_in_JPERM2=True, legend_on=True, aspect_ratio=(8, 8), custom_colors=None)[source]

                                                                    Get the Wulff shape plot.

                                                                    Parameters:
                                                                    @@ -16082,7 +16084,7 @@

                                                                    Submodules
                                                                    -get_plotly(color_set='PuBu', off_color='red', alpha=1, custom_colors=None, units_in_JPERM2=True)[source]
                                                                    +get_plotly(color_set='PuBu', off_color='red', alpha=1, custom_colors=None, units_in_JPERM2=True)[source]

                                                                    Get the Wulff shape as a plotly Figure object.

                                                                    Parameters:
                                                                    @@ -16117,7 +16119,7 @@

                                                                    Submodules
                                                                    -property miller_area_dict: dict[tuple, float][source]
                                                                    +property miller_area_dict: dict[tuple, float][source]

                                                                    area_hkl on wulff}.

                                                                    Type:
                                                                    @@ -16128,7 +16130,7 @@

                                                                    Submodules
                                                                    -property miller_energy_dict: dict[tuple, float][source]
                                                                    +property miller_energy_dict: dict[tuple, float][source]

                                                                    surface energy_hkl}.

                                                                    Type:
                                                                    @@ -16139,7 +16141,7 @@

                                                                    Submodules
                                                                    -property shape_factor: float[source]
                                                                    +property shape_factor: float[source]

                                                                    Determine the critical nucleus size. A large shape factor indicates great anisotropy. See Ballufi, R. W., Allen, S. M. & Carter, W. C. Kinetics

                                                                    @@ -16158,7 +16160,7 @@

                                                                    Submodules
                                                                    -show(*args, **kwargs)[source]
                                                                    +show(*args, **kwargs)[source]

                                                                    Show the Wulff plot.

                                                                    Parameters:
                                                                    @@ -16172,27 +16174,27 @@

                                                                    Submodules
                                                                    -property surface_area: float[source]
                                                                    +property surface_area: float[source]

                                                                    Total surface area of Wulff shape.

                                                                    -property tot_corner_sites[source]
                                                                    +property tot_corner_sites[source]

                                                                    The number of vertices in the convex hull. Useful for identifying catalytically active sites.

                                                                    -property tot_edges[source]
                                                                    +property tot_edges[source]

                                                                    The number of edges in the convex hull. Useful for identifying catalytically active sites.

                                                                    -property total_surface_energy: float[source]
                                                                    +property total_surface_energy: float[source]

                                                                    Total surface energy of the Wulff shape.

                                                                    Returns:
                                                                    @@ -16206,13 +16208,13 @@

                                                                    Submodules
                                                                    -property volume: float[source]
                                                                    +property volume: float[source]

                                                                    Volume of the Wulff shape.

                                                                    -property weighted_surface_energy: float[source]
                                                                    +property weighted_surface_energy: float[source]

                                                                    Returns: sum(surface_energy_hkl * area_hkl)/ sum(area_hkl).

                                                                    @@ -16221,7 +16223,7 @@

                                                                    Submodules
                                                                    -get_tri_area(pts)[source]
                                                                    +get_tri_area(pts)[source]

                                                                    Given a list of coords for 3 points, Compute the area of this triangle.

                                                                    @@ -16233,7 +16235,7 @@

                                                                    Submodules
                                                                    -hkl_tuple_to_str(hkl)[source]
                                                                    +hkl_tuple_to_str(hkl)[source]

                                                                    Prepare for display on plots “(hkl)” for surfaces.

                                                                    Parameters:
                                                                    @@ -16262,7 +16264,7 @@

                                                                    Submodules
                                                                    -class XPS(x: NDArray, y: NDArray, *args, **kwargs)[source]
                                                                    +class XPS(x: NDArray, y: NDArray, *args, **kwargs)[source]

                                                                    Bases: Spectrum

                                                                    An X-ray photoelectron spectra.

                                                                    @@ -16281,17 +16283,17 @@

                                                                    Submodules
                                                                    -XLABEL = 'Binding Energy (eV)'[source]
                                                                    +XLABEL = 'Binding Energy (eV)'[source]

                                                                    -YLABEL = 'Intensity'[source]
                                                                    +YLABEL = 'Intensity'[source]
                                                                    -classmethod from_dos(dos: CompleteDos) → Self[source]
                                                                    +classmethod from_dos(dos: CompleteDos) → Self[source]
                                                                    Parameters:
                                                                      diff --git a/docs/pymatgen.analysis.interfaces.html b/docs/pymatgen.analysis.interfaces.html index 30ac52256cb..047915fb8ea 100644 --- a/docs/pymatgen.analysis.interfaces.html +++ b/docs/pymatgen.analysis.interfaces.html @@ -4,7 +4,7 @@ - pymatgen.analysis.interfaces package — pymatgen 2024.8.9 documentation + pymatgen.analysis.interfaces package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                                                                      - 2024.8.9 + 2024.7.18
                                                                      @@ -147,24 +147,29 @@

                                                                      Submodules
                                                                      -class CoherentInterfaceBuilder(substrate_structure: Structure, film_structure: Structure, film_miller: Tuple3Ints, substrate_miller: Tuple3Ints, zslgen: ZSLGenerator | None = None)[source]
                                                                      +class CoherentInterfaceBuilder(substrate_structure: Structure, film_structure: Structure, film_miller: Tuple3Ints, substrate_miller: Tuple3Ints, zslgen: ZSLGenerator | None = None, termination_ftol: float = 0.25, label_index: bool = False, filter_out_sym_slabs: bool = True)[source]

                                                                      Bases: object

                                                                      This class constructs the coherent interfaces between two crystalline slabs Coherency is defined by matching lattices not sub-planes.

                                                                      Parameters:
                                                                        -

                                                                      • substrate_structure – structure of substrate

                                                                        • -

                                                                      • film_structure – structure of film

                                                                        • -

                                                                      • film_miller – miller index of the film layer

                                                                        • -

                                                                      • substrate_miller – miller index for the substrate layer

                                                                        • -

                                                                      • zslgen – BiDirectionalZSL if you want custom lattice matching tolerances for coherency.

                                                                        • +

                                                                      • substrate_structure (Structure) – substrate structure

                                                                        • +

                                                                      • film_structure (Structure) – film structure

                                                                        • +

                                                                      • film_miller (tuple[int, int, int]) – miller index for the film layer

                                                                        • +

                                                                      • substrate_miller (tuple[int, int, int]) – miller index for the substrate layer

                                                                        • +

                                                                      • zslgen (ZSLGenerator | None) – BiDirectionalZSL if you want custom lattice matching tolerances for coherency.

                                                                        • +

                                                                      • termination_ftol (float) – tolerance to distinguish different terminating atomic planes.

                                                                        • +

                                                                      • label_index (bool) – If True add an extra index at the beginning of the termination label.

                                                                        • +

                                                                      • filter_out_sym_slabs (bool) – If True filter out identical slabs with different terminations. +This might need to be set as False to find more non-identical terminations because slab +identity separately does not mean combinational identity.

                                                                      -get_interfaces(termination: tuple[str, str], gap: float = 2.0, vacuum_over_film: float = 20.0, film_thickness: float = 1, substrate_thickness: float = 1, in_layers: bool = True) → Iterator[Interface][source]
                                                                      +get_interfaces(termination: tuple[str, str], gap: float = 2.0, vacuum_over_film: float = 20.0, film_thickness: float = 1, substrate_thickness: float = 1, in_layers: bool = True) → Iterator[Interface][source]

                                                                      Generate interface structures given the film and substrate structure as well as the desired terminations.

                                                                      @@ -188,20 +193,20 @@

                                                                      Submodules
                                                                      -from_2d_to_3d(mat: ndarray) → ndarray[source]
                                                                      +from_2d_to_3d(mat: ndarray) → ndarray[source]

                                                                      Convert a 2D matrix to a 3D matrix.

                                                                      -get_2d_transform(start: Sequence, end: Sequence) → np.ndarray[source]
                                                                      +get_2d_transform(start: Sequence, end: Sequence) → np.ndarray[source]

                                                                      Gets a 2d transformation matrix that converts start to end.

                                                                      -get_rot_3d_for_2d(film_matrix, sub_matrix) → ndarray[source]
                                                                      +get_rot_3d_for_2d(film_matrix, sub_matrix) → ndarray[source]

                                                                      Find transformation matrix that will rotate and strain the film to the substrate while preserving the c-axis.

                                                                      @@ -211,7 +216,7 @@

                                                                      Submodules
                                                                      -class SubstrateAnalyzer(film_max_miller=1, substrate_max_miller=1, **kwargs)[source]
                                                                      +class SubstrateAnalyzer(film_max_miller=1, substrate_max_miller=1, **kwargs)[source]

                                                                      Bases: ZSLGenerator

                                                                      This class applies a set of search criteria to identify suitable substrates for film growth. It first uses a topological search by Zur @@ -234,7 +239,7 @@

                                                                      Submodules
                                                                      -calculate(film: Structure, substrate: Structure, elasticity_tensor=None, film_millers: ArrayLike = None, substrate_millers: ArrayLike = None, ground_state_energy=0, lowest=False)[source]
                                                                      +calculate(film: Structure, substrate: Structure, elasticity_tensor=None, film_millers: ArrayLike = None, substrate_millers: ArrayLike = None, ground_state_energy=0, lowest=False)[source]

                                                                      Find all topological matches for the substrate and calculates elastic strain energy and total energy for the film if elasticity tensor and ground state energy are provided:

                                                                      @@ -259,7 +264,7 @@

                                                                      Submodules
                                                                      -generate_surface_vectors(film: Structure, substrate: Structure, film_millers: ArrayLike, substrate_millers: ArrayLike)[source]
                                                                      +generate_surface_vectors(film: Structure, substrate: Structure, film_millers: ArrayLike, substrate_millers: ArrayLike)[source]

                                                                      Generate the film/substrate slab combinations for a set of given miller indices.

                                                                      @@ -280,51 +285,51 @@

                                                                      Submodules
                                                                      -class SubstrateMatch(film_sl_vectors: list, substrate_sl_vectors: list, film_vectors: list, substrate_vectors: list, film_transformation: list, substrate_transformation: list, film_miller: Tuple3Ints, substrate_miller: Tuple3Ints, strain: Strain, von_mises_strain: float, ground_state_energy: float, elastic_energy: float)[source]
                                                                      +class SubstrateMatch(film_sl_vectors: list, substrate_sl_vectors: list, film_vectors: list, substrate_vectors: list, film_transformation: list, substrate_transformation: list, film_miller: Tuple3Ints, substrate_miller: Tuple3Ints, strain: Strain, von_mises_strain: float, ground_state_energy: float, elastic_energy: float)[source]

                                                                      Bases: ZSLMatch

                                                                      A substrate match building on the Zur and McGill algorithm. This match class includes the miller planes of the film and substrate the full strain tensor, the Von Mises strain, the ground state energy if provided, and the elastic energy.

                                                                      -elastic_energy: float[source]
                                                                      +elastic_energy: float[source]
                                                                      -film_miller: Tuple3Ints[source]
                                                                      +film_miller: Tuple3Ints[source]
                                                                      -classmethod from_zsl(match: ZSLMatch, film: Structure, film_miller, substrate_miller, elasticity_tensor=None, ground_state_energy=0) → Self[source]
                                                                      +classmethod from_zsl(match: ZSLMatch, film: Structure, film_miller, substrate_miller, elasticity_tensor=None, ground_state_energy=0) → Self[source]

                                                                      Generate a substrate match from a ZSL match plus metadata.

                                                                      -ground_state_energy: float[source]
                                                                      +ground_state_energy: float[source]
                                                                      -strain: Strain[source]
                                                                      +strain: Strain[source]
                                                                      -substrate_miller: Tuple3Ints[source]
                                                                      +substrate_miller: Tuple3Ints[source]
                                                                      -property total_energy[source]
                                                                      +property total_energy[source]

                                                                      Total energy of this match.

                                                                      -von_mises_strain: float[source]
                                                                      +von_mises_strain: float[source]

                                                                      @@ -335,7 +340,7 @@

                                                                      Submodules
                                                                      -class ZSLGenerator(max_area_ratio_tol=0.09, max_area=400, max_length_tol=0.03, max_angle_tol=0.01, bidirectional=False)[source]
                                                                      +class ZSLGenerator(max_area_ratio_tol=0.09, max_area=400, max_length_tol=0.03, max_angle_tol=0.01, bidirectional=False)[source]

                                                                      Bases: MSONable

                                                                      This class generate matching interface super lattices based on the methodology of lattice vector matching for heterostructural interfaces proposed by @@ -374,37 +379,34 @@

                                                                      Submodules
                                                                      -generate_sl_transformation_sets(film_area, substrate_area)[source]
                                                                      +generate_sl_transformation_sets(film_area: int, substrate_area: int) → Iterator[tuple][source]

                                                                      Generate transformation sets for film/substrate pair given the area of the unit cell area for the film and substrate. The transformation sets map the film and substrate unit cells to super lattices with a maximum area.

                                                                      -
                                                                      +
                                                                      Parameters:

                                                                      • film_area (int) – the unit cell area for the film

                                                                      • substrate_area (int) – the unit cell area for the substrate

                                                                      -
                                                                      Returns:
                                                                      -

                                                                      +
                                                                      Yields:
                                                                      +

                                                                      transformation_sets –

                                                                      +
                                                                      a set of transformation_sets defined as:

                                                                      1.) the transformation matrices for the film to create a super lattice of area i*film area 2.) the transformation matrices for the substrate to create a super lattice of area j*film area.

                                                                      -

                                                                      -
                                                                      -
                                                                      Return type:
                                                                      -

                                                                      transformation_sets

                                                                      -get_equiv_transformations(transformation_sets, film_vectors, substrate_vectors)[source]
                                                                      +get_equiv_transformations(transformation_sets, film_vectors, substrate_vectors)[source]

                                                                      Applies the transformation_sets to the film and substrate vectors to generate super-lattices and checks if they matches. Returns all matching vectors sets.

                                                                      @@ -429,7 +431,7 @@

                                                                      Submodules
                                                                      -class ZSLMatch(film_sl_vectors: list, substrate_sl_vectors: list, film_vectors: list, substrate_vectors: list, film_transformation: list, substrate_transformation: list)[source]
                                                                      +class ZSLMatch(film_sl_vectors: list, substrate_sl_vectors: list, film_vectors: list, substrate_vectors: list, film_transformation: list, substrate_transformation: list)[source]

                                                                      Bases: MSONable

                                                                      A match from the Zur and McGill Algorithm. The super_lattice vectors are listed as _sl_vectors. These are reduced according to the algorithm in the paper which @@ -437,57 +439,57 @@

                                                                      Submodules
                                                                      -film_sl_vectors: list[source]
                                                                      +film_sl_vectors: list[source]

                                                                      -film_transformation: list[source]
                                                                      +film_transformation: list[source]
                                                                      -film_vectors: list[source]
                                                                      +film_vectors: list[source]
                                                                      -property match_area[source]
                                                                      +property match_area[source]

                                                                      The area of the match between the substrate and film super lattice vectors.

                                                                      -property match_transformation[source]
                                                                      +property match_transformation[source]

                                                                      The transformation matrix to convert the film super lattice vectors to the substrate.

                                                                      -substrate_sl_vectors: list[source]
                                                                      +substrate_sl_vectors: list[source]
                                                                      -substrate_transformation: list[source]
                                                                      +substrate_transformation: list[source]
                                                                      -substrate_vectors: list[source]
                                                                      +substrate_vectors: list[source]

                                                                      -fast_norm(a)[source]
                                                                      +fast_norm(a)[source]

                                                                      Much faster variant of numpy linalg norm.

                                                                      -gen_sl_transform_matrices(area_multiple)[source]
                                                                      +gen_sl_transform_matrices(area_multiple)[source]

                                                                      Generates the transformation matrices that convert a set of 2D vectors into a super lattice of integer area multiple as proven in Cassels:

                                                                      @@ -512,13 +514,13 @@

                                                                      Submodules
                                                                      -get_factors(n)[source]
                                                                      +get_factors(n)[source]

                                                                      Generate all factors of n.

                                                                      -is_same_vectors(vec_set1, vec_set2, bidirectional=False, max_length_tol=0.03, max_angle_tol=0.01) → bool[source]
                                                                      +is_same_vectors(vec_set1, vec_set2, bidirectional=False, max_length_tol=0.03, max_angle_tol=0.01) → bool[source]

                                                                      Determine if two sets of vectors are the same within length and angle tolerances :param vec_set1: an array of two vectors @@ -529,14 +531,14 @@

                                                                      Submodules
                                                                      -reduce_vectors(a, b)[source]
                                                                      +reduce_vectors(a, b)[source]

                                                                      Generate independent and unique basis vectors based on the methodology of Zur and McGill.

                                                                      -rel_angle(vec_set1, vec_set2)[source]
                                                                      +rel_angle(vec_set1, vec_set2)[source]

                                                                      Calculate the relative angle between two vector sets.

                                                                      Parameters:
                                                                      @@ -550,19 +552,19 @@

                                                                      Submodules
                                                                      -rel_strain(vec1, vec2)[source]
                                                                      +rel_strain(vec1, vec2)[source]

                                                                      Calculate relative strain between two vectors.

                                                                      -vec_angle(a, b)[source]
                                                                      +vec_angle(a, b)[source]

                                                                      Calculate angle between two vectors.

                                                                      -vec_area(a, b)[source]
                                                                      +vec_area(a, b)[source]

                                                                      Area of lattice plane defined by two vectors.

                                                                      diff --git a/docs/pymatgen.analysis.magnetism.html b/docs/pymatgen.analysis.magnetism.html index 09ac0a71ec1..98bd7bb8046 100644 --- a/docs/pymatgen.analysis.magnetism.html +++ b/docs/pymatgen.analysis.magnetism.html @@ -4,7 +4,7 @@ - pymatgen.analysis.magnetism package — pymatgen 2024.8.9 documentation + pymatgen.analysis.magnetism package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                                                                      - 2024.8.9 + 2024.7.18
                                                                      @@ -181,7 +181,7 @@

                                                                      Submodules
                                                                      -class CollinearMagneticStructureAnalyzer(structure: Structure, overwrite_magmom_mode: str | OverwriteMagmomMode = OverwriteMagmomMode.none, round_magmoms: bool = False, detect_valences: bool = False, make_primitive: bool = True, default_magmoms: dict | None = None, set_net_positive: bool = True, threshold: float = 0, threshold_nonmag: float = 0.1, threshold_ordering: float = 1e-08)[source]
                                                                      +class CollinearMagneticStructureAnalyzer(structure: Structure, overwrite_magmom_mode: str | OverwriteMagmomMode = OverwriteMagmomMode.none, round_magmoms: bool = False, detect_valences: bool = False, make_primitive: bool = True, default_magmoms: dict | None = None, set_net_positive: bool = True, threshold: float = 0, threshold_nonmag: float = 0.1, threshold_ordering: float = 1e-08)[source]

                                                                      Bases: object

                                                                      A class which provides a few helpful methods to analyze collinear magnetic structures.

                                                                      @@ -242,7 +242,7 @@

                                                                      Submodules
                                                                      -get_exchange_group_info(symprec: float = 0.01, angle_tolerance: float = 5) → tuple[str, int][source]
                                                                      +get_exchange_group_info(symprec: float = 0.01, angle_tolerance: float = 5) → tuple[str, int][source]

                                                                      Get the information on the symmetry of the Hamiltonian describing the exchange energy of the system, taking into account relative direction of magnetic moments but not their @@ -266,7 +266,7 @@

                                                                      Submodules
                                                                      -get_ferromagnetic_structure(make_primitive: bool = True) → Structure[source]
                                                                      +get_ferromagnetic_structure(make_primitive: bool = True) → Structure[source]

                                                                      Get a Structure with all magnetic moments positive or zero.

                                                                      @@ -282,7 +282,7 @@

                                                                      Submodules
                                                                      -get_nonmagnetic_structure(make_primitive: bool = True) → Structure[source]
                                                                      +get_nonmagnetic_structure(make_primitive: bool = True) → Structure[source]

                                                                      Get a Structure without magnetic moments defined.

                                                                      Parameters:
                                                                      @@ -297,7 +297,7 @@

                                                                      Submodules
                                                                      -get_structure_with_only_magnetic_atoms(make_primitive: bool = True) → Structure[source]
                                                                      +get_structure_with_only_magnetic_atoms(make_primitive: bool = True) → Structure[source]

                                                                      Get a Structure with only magnetic atoms present.

                                                                      Parameters:
                                                                      @@ -312,26 +312,26 @@

                                                                      Submodules
                                                                      -get_structure_with_spin() → Structure[source]
                                                                      +get_structure_with_spin() → Structure[source]

                                                                      Get a Structure with species decorated with spin values instead of using magmom site properties.

                                                                      -property is_magnetic: bool[source]
                                                                      +property is_magnetic: bool[source]

                                                                      Convenience property, returns True if any non-zero magmoms present.

                                                                      -property magmoms: ndarray[source]
                                                                      +property magmoms: ndarray[source]

                                                                      Convenience property, returns magmoms as a numpy array.

                                                                      -property magnetic_species_and_magmoms: dict[str, Any][source]
                                                                      +property magnetic_species_and_magmoms: dict[str, Any][source]

                                                                      A dict of magnetic species and the magnitude of their associated magmoms. Will return a list if there are multiple magmoms per species.

                                                                      @@ -344,7 +344,7 @@

                                                                      Submodules
                                                                      -matches_ordering(other: Structure) → bool[source]
                                                                      +matches_ordering(other: Structure) → bool[source]

                                                                      Compares the magnetic orderings of one structure with another.

                                                                      Parameters:
                                                                      @@ -361,13 +361,13 @@

                                                                      Submodules
                                                                      -property number_of_magnetic_sites: int[source]
                                                                      +property number_of_magnetic_sites: int[source]

                                                                      Number of magnetic sites present in structure.

                                                                      -number_of_unique_magnetic_sites(symprec: float = 0.001, angle_tolerance: float = 5) → int[source]
                                                                      +number_of_unique_magnetic_sites(symprec: float = 0.001, angle_tolerance: float = 5) → int[source]
                                                                      Parameters:
                                                                      -property types_of_magnetic_species: tuple[Element | Species | DummySpecies, ...][source]
                                                                      +property types_of_magnetic_species: tuple[Element | Species | DummySpecies, ...][source]

                                                                      Equivalent to Structure.types_of_specie but only returns magnetic species.

                                                                      Returns:
                                                                      @@ -431,18 +431,18 @@

                                                                      Submodules
                                                                      -class MagneticDeformation(deformation, type)[source]
                                                                      +class MagneticDeformation(deformation, type)[source]

                                                                      Bases: NamedTuple

                                                                      Create new instance of MagneticDeformation(deformation, type)

                                                                      -deformation: float[source]
                                                                      +deformation: float[source]

                                                                      Alias for field number 0

                                                                      -type: str[source]
                                                                      +type: str[source]

                                                                      Alias for field number 1

                                                                      @@ -450,7 +450,7 @@

                                                                      Submodules
                                                                      -class MagneticStructureEnumerator(structure: Structure, default_magmoms: dict[str, float] | None = None, strategies: list[str] | tuple[str, ...] = ('ferromagnetic', 'antiferromagnetic'), automatic: bool = True, truncate_by_symmetry: bool = True, transformation_kwargs: dict | None = None)[source]
                                                                      +class MagneticStructureEnumerator(structure: Structure, default_magmoms: dict[str, float] | None = None, strategies: list[str] | tuple[str, ...] = ('ferromagnetic', 'antiferromagnetic'), automatic: bool = True, truncate_by_symmetry: bool = True, transformation_kwargs: dict | None = None)[source]

                                                                      Bases: object

                                                                      Combines MagneticStructureAnalyzer and MagOrderingTransformation to automatically generate a set of transformations for a given structure @@ -483,83 +483,83 @@

                                                                      Submodules
                                                                      -available_strategies = ('ferromagnetic', 'antiferromagnetic', 'ferrimagnetic_by_motif', 'ferrimagnetic_by_species', 'antiferromagnetic_by_motif', 'nonmagnetic')[source]
                                                                      +available_strategies = ('ferromagnetic', 'antiferromagnetic', 'ferrimagnetic_by_motif', 'ferrimagnetic_by_species', 'antiferromagnetic_by_motif', 'nonmagnetic')[source]

                                                                      -class Ordering(value, names=<not given>, *values, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                      +class Ordering(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                      Bases: Enum

                                                                      Enumeration defining possible magnetic orderings.

                                                                      -AFM = 'AFM'[source]
                                                                      +AFM = 'AFM'[source]
                                                                      -FM = 'FM'[source]
                                                                      +FM = 'FM'[source]
                                                                      -FiM = 'FiM'[source]
                                                                      +FiM = 'FiM'[source]
                                                                      -NM = 'NM'[source]
                                                                      +NM = 'NM'[source]
                                                                      -Unknown = 'Unknown'[source]
                                                                      +Unknown = 'Unknown'[source]
                                                                      -class OverwriteMagmomMode(value, names=<not given>, *values, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                      +class OverwriteMagmomMode(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                      Bases: Enum

                                                                      Enumeration defining different modes for analyzer.

                                                                      -none = 'none'[source]
                                                                      +none = 'none'[source]
                                                                      -normalize = 'normalize'[source]
                                                                      +normalize = 'normalize'[source]
                                                                      -replace_all = 'replace_all'[source]
                                                                      +replace_all = 'replace_all'[source]
                                                                      -replace_all_if_undefined = 'replace_all_if_undefined'[source]
                                                                      +replace_all_if_undefined = 'replace_all_if_undefined'[source]
                                                                      -respect_sign = 'respect_sign'[source]
                                                                      +respect_sign = 'respect_sign'[source]
                                                                      -respect_zeros = 'respect_zeros'[source]
                                                                      +respect_zeros = 'respect_zeros'[source]
                                                                      -magnetic_deformation(structure_A: Structure, structure_B: Structure) → MagneticDeformation[source]
                                                                      +magnetic_deformation(structure_A: Structure, structure_B: Structure) → MagneticDeformation[source]

                                                                      Calculate ‘magnetic deformation proxy’, a measure of deformation (norm of finite strain) between ‘non-magnetic’ (non-spin-polarized) and @@ -587,12 +587,12 @@

                                                                      Submodules
                                                                      -class HeisenbergMapper(ordered_structures, energies, cutoff=0, tol: float = 0.02)[source]
                                                                      +class HeisenbergMapper(ordered_structures, energies, cutoff=0, tol: float = 0.02)[source]

                                                                      Bases: object

                                                                      Compute exchange parameters from low energy magnetic orderings.

                                                                      -strategy[source]
                                                                      +strategy[source]

                                                                      Class from pymatgen.analysis.local_env for constructing graphs.

                                                                      Type:
                                                                      @@ -603,7 +603,7 @@

                                                                      Submodules
                                                                      -sgraphs[source]
                                                                      +sgraphs[source]

                                                                      StructureGraph objects.

                                                                      Type:
                                                                      @@ -614,7 +614,7 @@

                                                                      Submodules
                                                                      -unique_site_ids[source]
                                                                      +unique_site_ids[source]

                                                                      Maps each site to its unique numerical identifier.

                                                                      Type:
                                                                      @@ -625,7 +625,7 @@

                                                                      Submodules
                                                                      -wyckoff_ids[source]
                                                                      +wyckoff_ids[source]

                                                                      Maps unique numerical identifier to wyckoff position.

                                                                      Type:
                                                                      @@ -636,7 +636,7 @@

                                                                      Submodules
                                                                      -nn_interactions[source]
                                                                      +nn_interactions[source]

                                                                      {i: j} pairs of NN interactions between unique sites.

                                                                      Type:
                                                                      @@ -647,7 +647,7 @@

                                                                      Submodules
                                                                      -dists[source]
                                                                      +dists[source]

                                                                      NN, NNN, and NNNN interaction distances

                                                                      Type:
                                                                      @@ -658,7 +658,7 @@

                                                                      Submodules
                                                                      -ex_mat[source]
                                                                      +ex_mat[source]

                                                                      Invertible Heisenberg Hamiltonian for each graph.

                                                                      Type:
                                                                      @@ -669,7 +669,7 @@

                                                                      Submodules
                                                                      -ex_params[source]
                                                                      +ex_params[source]

                                                                      Exchange parameter values (meV/atom)

                                                                      Type:
                                                                      @@ -702,7 +702,7 @@

                                                                      Submodules
                                                                      -estimate_exchange(fm_struct=None, afm_struct=None, fm_e=None, afm_e=None)[source]
                                                                      +estimate_exchange(fm_struct=None, afm_struct=None, fm_e=None, afm_e=None)[source]

                                                                      Estimate <J> for a structure based on low energy FM and AFM orderings.

                                                                      Parameters:
                                                                      @@ -724,7 +724,7 @@

                                                                      Submodules
                                                                      -get_exchange()[source]
                                                                      +get_exchange()[source]

                                                                      Take Heisenberg Hamiltonian and corresponding energy for each row and solve for the exchange parameters.

                                                                      @@ -739,7 +739,7 @@

                                                                      Submodules
                                                                      -get_heisenberg_model()[source]
                                                                      +get_heisenberg_model()[source]

                                                                      Save results of mapping to a HeisenbergModel object.

                                                                      Returns:
                                                                      @@ -753,7 +753,7 @@

                                                                      Submodules
                                                                      -get_interaction_graph(filename=None)[source]
                                                                      +get_interaction_graph(filename=None)[source]

                                                                      Get a StructureGraph with edges and weights that correspond to exchange interactions and J_ij values, respectively.

                                                                      @@ -771,7 +771,7 @@

                                                                      Submodules
                                                                      -get_low_energy_orderings()[source]
                                                                      +get_low_energy_orderings()[source]

                                                                      Find lowest energy FM and AFM orderings to compute E_AFM - E_FM.

                                                                      Returns:
                                                                      @@ -788,7 +788,7 @@

                                                                      Submodules
                                                                      -get_mft_temperature(j_avg)[source]
                                                                      +get_mft_temperature(j_avg)[source]

                                                                      Crude mean field estimate of critical temperature based on <J> for one sublattice, or solving the coupled equations for a multi-sublattice material.

                                                                      @@ -809,7 +809,7 @@

                                                                      Submodules
                                                                      -class HeisenbergModel(formula=None, structures=None, energies=None, cutoff=None, tol=None, sgraphs=None, unique_site_ids=None, wyckoff_ids=None, nn_interactions=None, dists=None, ex_mat=None, ex_params=None, javg=None, igraph=None)[source]
                                                                      +class HeisenbergModel(formula=None, structures=None, energies=None, cutoff=None, tol=None, sgraphs=None, unique_site_ids=None, wyckoff_ids=None, nn_interactions=None, dists=None, ex_mat=None, ex_params=None, javg=None, igraph=None)[source]

                                                                      Bases: MSONable

                                                                      Store a Heisenberg model fit to low-energy magnetic orderings. Intended to be generated by HeisenbergMapper.get_heisenberg_model().

                                                                      @@ -839,13 +839,13 @@

                                                                      Submodules
                                                                      -as_dict()[source]
                                                                      +as_dict()[source]

                                                                      Because some dicts have tuple keys, some sanitization is required for JSON compatibility.

                                                                      -classmethod from_dict(dct: dict) → Self[source]
                                                                      +classmethod from_dict(dct: dict) → Self[source]

                                                                      Create a HeisenbergModel from a dict.

                                                                      @@ -853,7 +853,7 @@

                                                                      Submodules
                                                                      -class HeisenbergScreener(structures, energies, screen=False)[source]
                                                                      +class HeisenbergScreener(structures, energies, screen=False)[source]

                                                                      Bases: object

                                                                      Clean and screen magnetic orderings.

                                                                      Pre-processes magnetic orderings and energies for HeisenbergMapper. @@ -869,7 +869,7 @@

                                                                      Submodules
                                                                      -screened_structures[source]
                                                                      +screened_structures[source]

                                                                      Sorted structures.

                                                                      Type:
                                                                      @@ -880,7 +880,7 @@

                                                                      Submodules
                                                                      -screened_energies[source]
                                                                      +screened_energies[source]

                                                                      Sorted energies.

                                                                      Type:
                                                                      @@ -897,7 +897,7 @@

                                                                      Submodules
                                                                      -class JahnTellerAnalyzer[source]
                                                                      +class JahnTellerAnalyzer[source]

                                                                      Bases: object

                                                                      Will attempt to classify if structure may be Jahn-Teller active. Class currently uses datafile of hard-coded common Jahn-Teller @@ -908,7 +908,7 @@

                                                                      Submodules
                                                                      -get_analysis(structure: Structure, calculate_valences: bool = True, guesstimate_spin: bool = False, op_threshold: float = 0.1) → dict[source]
                                                                      +get_analysis(structure: Structure, calculate_valences: bool = True, guesstimate_spin: bool = False, op_threshold: float = 0.1) → dict[source]

                                                                      Convenience method, uses get_analysis_and_structure method.

                                                                      Obtain an analysis of a given structure and if it may be Jahn-Teller active or not. This is a heuristic, and may give false positives and @@ -936,7 +936,7 @@

                                                                      Submodules
                                                                      -get_analysis_and_structure(structure: Structure, calculate_valences: bool = True, guesstimate_spin: bool = False, op_threshold: float = 0.1) → tuple[dict, Structure][source]
                                                                      +get_analysis_and_structure(structure: Structure, calculate_valences: bool = True, guesstimate_spin: bool = False, op_threshold: float = 0.1) → tuple[dict, Structure][source]

                                                                      Obtain an analysis of a given structure and if it may be Jahn-Teller active or not. This is a heuristic, and may give false positives and false negatives (false positives are preferred).

                                                                      @@ -963,7 +963,7 @@

                                                                      Submodules
                                                                      -get_magnitude_of_effect_from_species(species: str | Species, spin_state: str, motif: str) → str[source]
                                                                      +get_magnitude_of_effect_from_species(species: str | Species, spin_state: str, motif: str) → str[source]

                                                                      Get magnitude of Jahn-Teller effect from provided species, spin state and motif.

                                                                      Parameters:
                                                                      @@ -984,7 +984,7 @@

                                                                      Submodules
                                                                      -static get_magnitude_of_effect_from_spin_config(motif: str, spin_config: dict[str, float]) → str[source]
                                                                      +static get_magnitude_of_effect_from_spin_config(motif: str, spin_config: dict[str, float]) → str[source]

                                                                      Roughly, the magnitude of Jahn-Teller distortion will be: * in octahedral environments, strong if e_g orbitals unevenly occupied but weak if t_2g orbitals unevenly @@ -1008,7 +1008,7 @@

                                                                      Submodules
                                                                      -is_jahn_teller_active(structure: Structure, calculate_valences: bool = True, guesstimate_spin: bool = False, op_threshold: float = 0.1) → bool[source]
                                                                      +is_jahn_teller_active(structure: Structure, calculate_valences: bool = True, guesstimate_spin: bool = False, op_threshold: float = 0.1) → bool[source]

                                                                      Convenience method, uses get_analysis_and_structure method. Check if a given structure and if it may be Jahn-Teller active or not. This is a heuristic, and may give false positives and @@ -1038,7 +1038,7 @@

                                                                      Submodules
                                                                      -static mu_so(species: str | Species, motif: Literal['oct', 'tet'], spin_state: Literal['high', 'low']) → float | None[source]
                                                                      +static mu_so(species: str | Species, motif: Literal['oct', 'tet'], spin_state: Literal['high', 'low']) → float | None[source]

                                                                      Calculate the spin-only magnetic moment for a given species. Only supports transition metals.

                                                                      Parameters:
                                                                      @@ -1063,7 +1063,7 @@

                                                                      Submodules
                                                                      -tag_structure(structure: Structure, calculate_valences: bool = True, guesstimate_spin: bool = False, op_threshold: float = 0.1) → Structure[source]
                                                                      +tag_structure(structure: Structure, calculate_valences: bool = True, guesstimate_spin: bool = False, op_threshold: float = 0.1) → Structure[source]

                                                                      Convenience method, uses get_analysis_and_structure method. Add a “possible_jt_active” site property on Structure.

                                                                      diff --git a/docs/pymatgen.analysis.solar.html b/docs/pymatgen.analysis.solar.html index 4d494e7e761..555d4daf8b9 100644 --- a/docs/pymatgen.analysis.solar.html +++ b/docs/pymatgen.analysis.solar.html @@ -4,7 +4,7 @@ - pymatgen.analysis.solar package — pymatgen 2024.8.9 documentation + pymatgen.analysis.solar package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                                                                      - 2024.8.9 + 2024.7.18
                                                                      @@ -107,7 +107,7 @@

                                                                      Submodules
                                                                      -absorption_coefficient(dielectric)[source]
                                                                      +absorption_coefficient(dielectric)[source]

                                                                      Calculate the optical absorption coefficient from an input set of pymatgen vasprun dielectric constant data.

                                                                      @@ -122,26 +122,26 @@

                                                                      Submodules

                                                                      absorption coefficient using eV as frequency units (cm^-1).

                                                                      Return type:
                                                                      -

                                                                      np.array

                                                                      +

                                                                      np.ndarray

                                                                      -get_dir_indir_gap(run='')[source]
                                                                      +get_dir_indir_gap(run='')[source]

                                                                      Get direct and indirect bandgaps for a vasprun.xml.

                                                                      -optics(path='')[source]
                                                                      +optics(path='')[source]

                                                                      Helper function to calculate optical absorption coefficient.

                                                                      -parse_dielectric_data(data)[source]
                                                                      +parse_dielectric_data(data)[source]

                                                                      Convert a set of 2D vasprun formatted dielectric data to the eigenvalues of each corresponding 3x3 symmetric numpy matrices.

                                                                      @@ -157,14 +157,14 @@

                                                                      SubmodulesReturn type: -

                                                                      np.array

                                                                      +

                                                                      np.ndarray

                                                                      -slme(material_energy_for_absorbance_data, material_absorbance_data, material_direct_allowed_gap, material_indirect_gap, thickness=5e-05, temperature=293.15, absorbance_in_inverse_centimeters=False, cut_off_absorbance_below_direct_allowed_gap=True, plot_current_voltage=False)[source]
                                                                      +slme(material_energy_for_absorbance_data, material_absorbance_data, material_direct_allowed_gap, material_indirect_gap, thickness=5e-05, temperature=293.15, absorbance_in_inverse_centimeters=False, cut_off_absorbance_below_direct_allowed_gap=True, plot_current_voltage=False)[source]

                                                                      Calculate the SLME.

                                                                      Parameters:
                                                                      @@ -188,7 +188,7 @@

                                                                      Submodules
                                                                      -to_matrix(xx, yy, zz, xy, yz, xz)[source]
                                                                      +to_matrix(xx, yy, zz, xy, yz, xz)[source]

                                                                      Convert a list of matrix components to a symmetric 3x3 matrix. Inputs should be in the order xx, yy, zz, xy, yz, xz.

                                                                      @@ -206,7 +206,7 @@

                                                                      Submodules

                                                                      The matrix, as a 3x3 numpy array.

                                                                      Return type:
                                                                      -

                                                                      np.array

                                                                      +

                                                                      np.ndarray

                                                                      diff --git a/docs/pymatgen.analysis.structure_prediction.html b/docs/pymatgen.analysis.structure_prediction.html index c89728635fa..cffd541f92f 100644 --- a/docs/pymatgen.analysis.structure_prediction.html +++ b/docs/pymatgen.analysis.structure_prediction.html @@ -4,7 +4,7 @@ - pymatgen.analysis.structure_prediction package — pymatgen 2024.8.9 documentation + pymatgen.analysis.structure_prediction package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                                                                      - 2024.8.9 + 2024.7.18
                                                                      @@ -140,7 +140,7 @@

                                                                      Submodules
                                                                      -get_dopants_from_shannon_radii(bonded_structure, num_dopants=5, match_oxi_sign=False)[source]
                                                                      +get_dopants_from_shannon_radii(bonded_structure, num_dopants=5, match_oxi_sign=False)[source]

                                                                      Get dopant suggestions based on Shannon radii differences.

                                                                      Parameters:
                                                                      @@ -177,7 +177,7 @@

                                                                      Submodules
                                                                      -get_dopants_from_substitution_probabilities(structure, num_dopants=5, threshold=0.001, match_oxi_sign=False) → dict[source]
                                                                      +get_dopants_from_substitution_probabilities(structure, num_dopants=5, threshold=0.001, match_oxi_sign=False) → dict[source]

                                                                      Get dopant suggestions based on substitution probabilities.

                                                                      Parameters:
                                                                      @@ -218,7 +218,7 @@

                                                                      Submodules
                                                                      -class SubstitutionPredictor(lambda_table=None, alpha=-5, threshold=0.001)[source]
                                                                      +class SubstitutionPredictor(lambda_table=None, alpha=-5, threshold=0.001)[source]

                                                                      Bases: object

                                                                      Predicts likely substitutions either to or from a given composition or species list using the SubstitutionProbability.

                                                                      @@ -233,7 +233,7 @@

                                                                      Submodules
                                                                      -composition_prediction(composition, to_this_composition=True)[source]
                                                                      +composition_prediction(composition, to_this_composition=True)[source]

                                                                      Get charged balanced substitutions from a starting or ending composition.

                                                                      @@ -257,7 +257,7 @@

                                                                      Submodules
                                                                      -list_prediction(species, to_this_composition=True)[source]
                                                                      +list_prediction(species, to_this_composition=True)[source]
                                                                      Parameters:
                                                                      -cond_prob(s1, s2)[source]
                                                                      +cond_prob(s1, s2)[source]

                                                                      Conditional probability of substituting s1 for s2.

                                                                      Parameters:
                                                                      @@ -324,7 +324,7 @@

                                                                      Submodules
                                                                      -cond_prob_list(l1, l2)[source]
                                                                      +cond_prob_list(l1, l2)[source]

                                                                      Find the probabilities of 2 lists. These should include ALL species. This is the probability conditional on l2.

                                                                      @@ -343,7 +343,7 @@

                                                                      Submodules
                                                                      -classmethod from_dict(dct: dict) → Self[source]
                                                                      +classmethod from_dict(dct: dict) → Self[source]
                                                                      Parameters:

                                                                      dct (dict) – Dict representation.

                                                                      @@ -356,7 +356,7 @@

                                                                      Submodules
                                                                      -get_lambda(s1, s2)[source]
                                                                      +get_lambda(s1, s2)[source]
                                                                      Parameters:
                                                                        @@ -372,7 +372,7 @@

                                                                        Submodules
                                                                        -get_px(sp: SpeciesLike) → float[source]
                                                                        +get_px(sp: SpeciesLike) → float[source]
                                                                        Parameters:

                                                                        sp (SpeciesLike) – Species.

                                                                        @@ -388,7 +388,7 @@

                                                                        Submodules
                                                                        -pair_corr(s1, s2)[source]
                                                                        +pair_corr(s1, s2)[source]

                                                                        Pair correlation of two species.

                                                                        Returns:
                                                                        @@ -399,7 +399,7 @@

                                                                        Submodules
                                                                        -prob(s1, s2)[source]
                                                                        +prob(s1, s2)[source]

                                                                        Get the probability of 2 species substitution. Not used by the structure predictor.

                                                                        @@ -417,7 +417,7 @@

                                                                        Submodules
                                                                        -class Substitutor(threshold=0.001, symprec: float = 0.1, **kwargs)[source]
                                                                        +class Substitutor(threshold=0.001, symprec: float = 0.1, **kwargs)[source]

                                                                        Bases: MSONable

                                                                        This object uses a data mined ionic substitution approach to propose compounds likely to be stable. It relies on an algorithm presented in @@ -438,18 +438,18 @@

                                                                        Submodules
                                                                        -as_dict()[source]
                                                                        +as_dict()[source]

                                                                        Get MSONable dict.

                                                                        -charge_balanced_tol: float = 1e-09[source]
                                                                        +charge_balanced_tol: float = 1e-09[source]
                                                                        -classmethod from_dict(dct: dict) → Self[source]
                                                                        +classmethod from_dict(dct: dict) → Self[source]
                                                                        Parameters:

                                                                        dct (dict) – Dict representation.

                                                                        @@ -462,21 +462,21 @@

                                                                        Submodules
                                                                        -get_allowed_species()[source]
                                                                        +get_allowed_species()[source]

                                                                        Get the species in the domain of the probability function any other specie will not work.

                                                                        -pred_from_comp(composition) → list[dict][source]
                                                                        +pred_from_comp(composition) → list[dict][source]

                                                                        Similar to pred_from_list except this method returns a list after checking that compositions are charge balanced.

                                                                        -pred_from_list(species_list) → list[dict][source]
                                                                        +pred_from_list(species_list) → list[dict][source]

                                                                        There are an exceptionally large number of substitutions to look at (260^n), where n is the number of species in the list. We need a more efficient than brute force way of going @@ -506,7 +506,7 @@

                                                                        Submodules
                                                                        -pred_from_structures(target_species, structures, remove_duplicates=True, remove_existing=False) → list[TransformedStructure][source]
                                                                        +pred_from_structures(target_species, structures, remove_duplicates=True, remove_existing=False) → list[TransformedStructure][source]

                                                                        Performs a structure prediction targeting compounds containing all of the target_species, based on a list of structure (those structures can for instance come from a database like the ICSD). It will return @@ -545,7 +545,7 @@

                                                                        Submodules
                                                                        -class DLSVolumePredictor(cutoff=4.0, min_scaling=0.5, max_scaling=1.5)[source]
                                                                        +class DLSVolumePredictor(cutoff=4.0, min_scaling=0.5, max_scaling=1.5)[source]

                                                                        Bases: object

                                                                        Data-mined lattice scaling (DLS) scheme that relies on data-mined bond lengths to predict the crystal volume of a given structure.

                                                                        @@ -571,7 +571,7 @@

                                                                        Submodules
                                                                        -get_predicted_structure(structure: Structure, icsd_vol=False)[source]
                                                                        +get_predicted_structure(structure: Structure, icsd_vol=False)[source]

                                                                        Given a structure, returns back the structure scaled to predicted volume.

                                                                        @@ -586,7 +586,7 @@

                                                                        Submodules
                                                                        -predict(structure: Structure, icsd_vol=False)[source]
                                                                        +predict(structure: Structure, icsd_vol=False)[source]

                                                                        Given a structure, returns the predicted volume.

                                                                        Parameters:
                                                                        @@ -605,7 +605,7 @@

                                                                        Submodules
                                                                        -class RLSVolumePredictor(check_isostructural=True, radii_type='ionic-atomic', use_bv=True)[source]
                                                                        +class RLSVolumePredictor(check_isostructural=True, radii_type='ionic-atomic', use_bv=True)[source]

                                                                        Bases: object

                                                                        Reference lattice scaling (RLS) scheme that predicts the volume of a structure based on a known crystal structure.

                                                                        @@ -626,7 +626,7 @@

                                                                        Submodules
                                                                        -get_predicted_structure(structure: Structure, ref_structure)[source]
                                                                        +get_predicted_structure(structure: Structure, ref_structure)[source]

                                                                        Given a structure, returns back the structure scaled to predicted volume.

                                                                        @@ -645,7 +645,7 @@

                                                                        Submodules
                                                                        -predict(structure: Structure, ref_structure)[source]
                                                                        +predict(structure: Structure, ref_structure)[source]

                                                                        Given a structure, returns the predicted volume.

                                                                        Parameters:
                                                                        diff --git a/docs/pymatgen.analysis.topological.html b/docs/pymatgen.analysis.topological.html index 592e07b6169..cde1844a32a 100644 --- a/docs/pymatgen.analysis.topological.html +++ b/docs/pymatgen.analysis.topological.html @@ -4,7 +4,7 @@ - pymatgen.analysis.topological package — pymatgen 2024.8.9 documentation + pymatgen.analysis.topological package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                                                                        - 2024.8.9 + 2024.7.18
                                                                        @@ -102,7 +102,7 @@

                                                                        Submoduleshttps://www.nature.com/articles/s41524-020-0319-4.

                                                                        -class SOCSpillage(wf_noso='', wf_so='')[source]
                                                                        +class SOCSpillage(wf_noso='', wf_so='')[source]

                                                                        Bases: object

                                                                        Spin-orbit spillage criteria to predict whether a material is topologically non-trivial. The spillage criteria physically signifies number of band-inverted electrons. @@ -118,19 +118,19 @@

                                                                        Submodules
                                                                        -static isclose(n1, n2, rel_tol=1e-07)[source]
                                                                        +static isclose(n1, n2, rel_tol=1e-07)[source]

                                                                        Checking if the numbers are close enough.

                                                                        -static orth(A)[source]
                                                                        +static orth(A)[source]

                                                                        Helper function to create orthonormal basis.

                                                                        -overlap_so_spinpol()[source]
                                                                        +overlap_so_spinpol()[source]

                                                                        Main function to calculate SOC spillage.

                                                                        diff --git a/docs/pymatgen.analysis.xas.html b/docs/pymatgen.analysis.xas.html index 459dc8e1c72..7ad240b7099 100644 --- a/docs/pymatgen.analysis.xas.html +++ b/docs/pymatgen.analysis.xas.html @@ -4,7 +4,7 @@ - pymatgen.analysis.xas package — pymatgen 2024.8.9 documentation + pymatgen.analysis.xas package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                                                                        - 2024.8.9 + 2024.7.18
                                                                        @@ -106,7 +106,7 @@

                                                                        Submodules
                                                                        -class XAS(x, y, structure, absorbing_element, edge='K', spectrum_type='XANES', absorbing_index=None)[source]
                                                                        +class XAS(x, y, structure, absorbing_element, edge='K', spectrum_type='XANES', absorbing_index=None)[source]

                                                                        Bases: Spectrum

                                                                        Basic XAS object.

                                                                        @@ -126,7 +126,7 @@

                                                                        Submodules
                                                                        -x[source]
                                                                        +x[source]

                                                                        The sequence of energies.

                                                                        Type:
                                                                        @@ -137,7 +137,7 @@

                                                                        Submodules
                                                                        -y[source]
                                                                        +y[source]

                                                                        The sequence of mu(E).

                                                                        Type:
                                                                        @@ -148,7 +148,7 @@

                                                                        Submodules
                                                                        -absorbing_element[source]
                                                                        +absorbing_element[source]

                                                                        The absorbing element of the spectrum.

                                                                        Type:
                                                                        @@ -159,7 +159,7 @@

                                                                        Submodules
                                                                        -edge[source]
                                                                        +edge[source]

                                                                        The edge of the spectrum.

                                                                        Type:
                                                                        @@ -170,7 +170,7 @@

                                                                        Submodules
                                                                        -spectrum_type[source]
                                                                        +spectrum_type[source]

                                                                        The type of the spectrum (XANES or EXAFS).

                                                                        Type:
                                                                        @@ -181,7 +181,7 @@

                                                                        Submodules
                                                                        -absorbing_index[source]
                                                                        +absorbing_index[source]

                                                                        The absorbing index of the spectrum.

                                                                        Type:
                                                                        @@ -193,17 +193,17 @@

                                                                        Submodules
                                                                        -XLABEL = 'Energy'[source]
                                                                        +XLABEL = 'Energy'[source]

                                                                        -YLABEL = 'Intensity'[source]
                                                                        +YLABEL = 'Intensity'[source]
                                                                        -stitch(other: XAS, num_samples: int = 500, mode: Literal['XAFS', 'L23'] = 'XAFS') → XAS[source]
                                                                        +stitch(other: XAS, num_samples: int = 500, mode: Literal['XAFS', 'L23'] = 'XAFS') → XAS[source]

                                                                        Stitch XAS objects to get the full XAFS spectrum or L23 edge XANES spectrum depending on the mode.

                                                                          @@ -247,7 +247,7 @@

                                                                          Submodules
                                                                          -site_weighted_spectrum(xas_list: list[XAS], num_samples: int = 500) → XAS[source]
                                                                          +site_weighted_spectrum(xas_list: list[XAS], num_samples: int = 500) → XAS[source]

                                                                          Obtain site-weighted XAS object based on site multiplicity for each absorbing index and its corresponding site-wise spectrum.

                                                                          diff --git a/docs/pymatgen.apps.battery.html b/docs/pymatgen.apps.battery.html index 0997ca282ed..32903b99faf 100644 --- a/docs/pymatgen.apps.battery.html +++ b/docs/pymatgen.apps.battery.html @@ -4,7 +4,7 @@ - pymatgen.apps.battery package — pymatgen 2024.8.9 documentation + pymatgen.apps.battery package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                                                                          - 2024.8.9 + 2024.7.18
                                                                          @@ -233,7 +233,7 @@

                                                                          Submodules
                                                                          -class BatteryAnalyzer(struct_oxid, working_ion='Li', oxi_override=None)[source]
                                                                          +class BatteryAnalyzer(struct_oxid, working_ion='Li', oxi_override=None)[source]

                                                                          Bases: object

                                                                          A suite of methods for starting with an oxidized structure and determining its potential as a battery.

                                                                          Pass in a structure for analysis.

                                                                          @@ -250,7 +250,7 @@

                                                                          Submodules
                                                                          -get_max_capgrav(remove=True, insert=True)[source]
                                                                          +get_max_capgrav(remove=True, insert=True)[source]

                                                                          Give max capacity in mAh/g for inserting and removing a charged ion Note that the weight is normalized to the most ion-packed state, thus removal of 1 Li from LiFePO4 gives the same capacity as insertion of 1 Li into FePO4.

                                                                          @@ -269,7 +269,7 @@

                                                                          Submodules
                                                                          -get_max_capvol(remove=True, insert=True, volume=None)[source]
                                                                          +get_max_capvol(remove=True, insert=True, volume=None)[source]

                                                                          Give max capacity in mAh/cc for inserting and removing a charged ion into base structure.

                                                                          Parameters:
                                                                          @@ -287,7 +287,7 @@

                                                                          Submodules
                                                                          -get_removals_int_oxid()[source]
                                                                          +get_removals_int_oxid()[source]

                                                                          Get a set of ion removal steps, e.g. set([1 2 4]) etc. in order to produce integer oxidation states of the redox metals. If multiple redox metals are present, all combinations of reduction/oxidation are tested. @@ -305,7 +305,7 @@

                                                                          Submodules
                                                                          -property max_ion_insertion[source]
                                                                          +property max_ion_insertion[source]

                                                                          Maximum number of ion A that can be inserted while maintaining charge-balance. No consideration is given to whether there (geometrically speaking) are ion sites to actually accommodate the extra ions.

                                                                          @@ -318,7 +318,7 @@

                                                                          Submodules
                                                                          -property max_ion_removal[source]
                                                                          +property max_ion_removal[source]

                                                                          Maximum number of ion A that can be removed while maintaining charge-balance.

                                                                          Returns:
                                                                          @@ -331,7 +331,7 @@

                                                                          Submodules
                                                                          -is_redox_active_intercalation(element) → bool[source]
                                                                          +is_redox_active_intercalation(element) → bool[source]

                                                                          True if element is redox active and interesting for intercalation materials.

                                                                          Parameters:
                                                                          @@ -350,7 +350,7 @@

                                                                          Submodules
                                                                          -class AbstractElectrode(voltage_pairs: tuple[AbstractVoltagePair, ...], working_ion_entry: ComputedEntry, framework_formula: str)[source]
                                                                          +class AbstractElectrode(voltage_pairs: tuple[AbstractVoltagePair, ...], working_ion_entry: ComputedEntry, framework_formula: str)[source]

                                                                          Bases: Sequence, MSONable

                                                                          An Abstract Base Class representing an Electrode. It is essentially a sequence of VoltagePairs. Generally, subclasses only need to implement @@ -383,7 +383,7 @@

                                                                          Submodules
                                                                          -voltage_pairs[source]
                                                                          +voltage_pairs[source]

                                                                          Objects that represent each voltage step

                                                                          Type:
                                                                          @@ -394,13 +394,13 @@

                                                                          Submodules
                                                                          -working_ion[source]
                                                                          +working_ion[source]

                                                                          Representation of the working ion that only contains element type

                                                                          -working_ion_entry[source]
                                                                          +working_ion_entry[source]

                                                                          Representation of the working_ion that contains the energy

                                                                          Type:
                                                                          @@ -411,7 +411,7 @@

                                                                          Submodules
                                                                          -framework_formula[source]
                                                                          +framework_formula[source]

                                                                          The compositions of one formula unit of the host material

                                                                          Type:
                                                                          @@ -422,18 +422,18 @@

                                                                          Submodules
                                                                          -property framework[source]
                                                                          +property framework[source]

                                                                          The composition object representing the framework.

                                                                          -framework_formula: str[source]
                                                                          +framework_formula: str[source]
                                                                          -get_average_voltage(min_voltage=None, max_voltage=None)[source]
                                                                          +get_average_voltage(min_voltage=None, max_voltage=None)[source]

                                                                          Average voltage for path satisfying between a min and max voltage.

                                                                          Parameters:
                                                                          @@ -453,7 +453,7 @@

                                                                          Submodules
                                                                          -get_capacity_grav(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]
                                                                          +get_capacity_grav(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]

                                                                          Get the gravimetric capacity of the electrode.

                                                                          Parameters:
                                                                          @@ -477,7 +477,7 @@

                                                                          Submodules
                                                                          -get_capacity_vol(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]
                                                                          +get_capacity_vol(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]

                                                                          Get the volumetric capacity of the electrode.

                                                                          Parameters:
                                                                          @@ -501,7 +501,7 @@

                                                                          Submodules
                                                                          -get_energy_density(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]
                                                                          +get_energy_density(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]
                                                                          Parameters:
                                                                            @@ -524,7 +524,7 @@

                                                                            Submodules
                                                                            -get_specific_energy(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]
                                                                            +get_specific_energy(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]

                                                                            Get the specific energy of the battery in mAh/g.

                                                                            Parameters:
                                                                            @@ -548,7 +548,7 @@

                                                                            Submodules
                                                                            -get_sub_electrodes(adjacent_only=True)[source]
                                                                            +get_sub_electrodes(adjacent_only=True)[source]

                                                                            If this electrode contains multiple voltage steps, then it is possible to use only a subset of the voltage steps to define other electrodes. Must be implemented for each electrode object.

                                                                            @@ -566,7 +566,7 @@

                                                                            Submodules
                                                                            -get_summary_dict(print_subelectrodes=True) → dict[source]
                                                                            +get_summary_dict(print_subelectrodes=True) → dict[source]

                                                                            Generate a summary dict.

                                                                            Parameters:
                                                                            @@ -581,74 +581,74 @@

                                                                            Submodules
                                                                            -property max_delta_volume[source]
                                                                            +property max_delta_volume[source]

                                                                            Maximum volume change along insertion.

                                                                            -property max_voltage[source]
                                                                            +property max_voltage[source]

                                                                            Highest voltage along insertion.

                                                                            -property max_voltage_step[source]
                                                                            +property max_voltage_step[source]

                                                                            Maximum absolute difference in adjacent voltage steps.

                                                                            -property min_voltage[source]
                                                                            +property min_voltage[source]

                                                                            Lowest voltage along insertion.

                                                                            -property normalization_mass[source]
                                                                            +property normalization_mass[source]

                                                                            The mass used for normalization. This is the mass of the discharged electrode of the last voltage pair.

                                                                            -property normalization_volume[source]
                                                                            +property normalization_volume[source]

                                                                            The mass used for normalization. This is the vol of the discharged electrode of the last voltage pair.

                                                                            -property num_steps[source]
                                                                            +property num_steps[source]

                                                                            The number of distinct voltage steps in from fully charge to discharge based on the stable intermediate states.

                                                                            -voltage_pairs: tuple[AbstractVoltagePair, ...][source]
                                                                            +voltage_pairs: tuple[AbstractVoltagePair, ...][source]
                                                                            -property working_ion[source]
                                                                            +property working_ion[source]

                                                                            Working ion as pymatgen Element object.

                                                                            -working_ion_entry: ComputedEntry[source]
                                                                            +working_ion_entry: ComputedEntry[source]
                                                                            -property x_charge: float[source]
                                                                            +property x_charge: float[source]

                                                                            The number of working ions per formula unit of host in the charged state.

                                                                            -property x_discharge: float[source]
                                                                            +property x_discharge: float[source]

                                                                            The number of working ions per formula unit of host in the discharged state.

                                                                            @@ -656,12 +656,12 @@

                                                                            Submodules
                                                                            -class AbstractVoltagePair(voltage: float, mAh: float, mass_charge: float, mass_discharge: float, vol_charge: float, vol_discharge: float, frac_charge: float, frac_discharge: float, working_ion_entry: ComputedEntry, framework_formula: str)[source]
                                                                            +class AbstractVoltagePair(voltage: float, mAh: float, mass_charge: float, mass_discharge: float, vol_charge: float, vol_discharge: float, frac_charge: float, frac_discharge: float, working_ion_entry: ComputedEntry, framework_formula: str)[source]

                                                                            Bases: MSONable

                                                                            An Abstract Base Class for a Voltage Pair.

                                                                            -voltage[source]
                                                                            +voltage[source]

                                                                            Voltage of voltage pair.

                                                                            Type:
                                                                            @@ -672,7 +672,7 @@

                                                                            Submodules
                                                                            -mAh[source]
                                                                            +mAh[source]

                                                                            Energy in mAh.

                                                                            Type:
                                                                            @@ -683,7 +683,7 @@

                                                                            Submodules
                                                                            -mass_charge[source]
                                                                            +mass_charge[source]

                                                                            Mass of charged pair.

                                                                            Type:
                                                                            @@ -694,7 +694,7 @@

                                                                            Submodules
                                                                            -mass_discharge[source]
                                                                            +mass_discharge[source]

                                                                            Mass of discharged pair.

                                                                            Type:
                                                                            @@ -705,7 +705,7 @@

                                                                            Submodules
                                                                            -vol_charge[source]
                                                                            +vol_charge[source]

                                                                            Vol of charged pair.

                                                                            Type:
                                                                            @@ -716,7 +716,7 @@

                                                                            Submodules
                                                                            -vol_discharge[source]
                                                                            +vol_discharge[source]

                                                                            Vol of discharged pair.

                                                                            Type:
                                                                            @@ -727,7 +727,7 @@

                                                                            Submodules
                                                                            -frac_charge[source]
                                                                            +frac_charge[source]

                                                                            Frac of working ion in charged pair.

                                                                            Type:
                                                                            @@ -738,7 +738,7 @@

                                                                            Submodules
                                                                            -frac_discharge[source]
                                                                            +frac_discharge[source]

                                                                            Frac of working ion in discharged pair.

                                                                            Type:
                                                                            @@ -749,7 +749,7 @@

                                                                            Submodules
                                                                            -working_ion_entry[source]
                                                                            +working_ion_entry[source]

                                                                            Working ion as an entry.

                                                                            Type:
                                                                            @@ -760,7 +760,7 @@

                                                                            Submodules
                                                                            -framework_formula[source]
                                                                            +framework_formula[source]

                                                                            The compositions of one formula unit of the host material

                                                                            Type:
                                                                            @@ -771,75 +771,75 @@

                                                                            Submodules
                                                                            -frac_charge: float[source]
                                                                            +frac_charge: float[source]

                                                                            -frac_discharge: float[source]
                                                                            +frac_discharge: float[source]
                                                                            -property framework: Composition[source]
                                                                            +property framework: Composition[source]

                                                                            The composition object representing the framework.

                                                                            -framework_formula: str[source]
                                                                            +framework_formula: str[source]
                                                                            -mAh: float[source]
                                                                            +mAh: float[source]
                                                                            -mass_charge: float[source]
                                                                            +mass_charge: float[source]
                                                                            -mass_discharge: float[source]
                                                                            +mass_discharge: float[source]
                                                                            -vol_charge: float[source]
                                                                            +vol_charge: float[source]
                                                                            -vol_discharge: float[source]
                                                                            +vol_discharge: float[source]
                                                                            -voltage: float[source]
                                                                            +voltage: float[source]
                                                                            -property working_ion: Element[source]
                                                                            +property working_ion: Element[source]

                                                                            Working ion as pymatgen Element object.

                                                                            -working_ion_entry: ComputedEntry[source]
                                                                            +working_ion_entry: ComputedEntry[source]
                                                                            -property x_charge: float[source]
                                                                            +property x_charge: float[source]

                                                                            The number of working ions per formula unit of host in the charged state.

                                                                            -property x_discharge: float[source]
                                                                            +property x_discharge: float[source]

                                                                            The number of working ions per formula unit of host in the discharged state.

                                                                            @@ -851,7 +851,7 @@

                                                                            Submodules
                                                                            -class ConversionElectrode(voltage_pairs: tuple[AbstractVoltagePair, ...], working_ion_entry: ComputedEntry, framework_formula: str, initial_comp_formula: str)[source]
                                                                            +class ConversionElectrode(voltage_pairs: tuple[AbstractVoltagePair, ...], working_ion_entry: ComputedEntry, framework_formula: str, initial_comp_formula: str)[source]

                                                                            Bases: AbstractElectrode

                                                                            A ConversionElectrode, since it is dataclass this object can be constructed for the attributes. @@ -872,7 +872,7 @@

                                                                            Submodules
                                                                            -classmethod from_composition_and_entries(comp, entries_in_chemsys, working_ion_symbol='Li', allow_unstable=False) → Self | None[source]
                                                                            +classmethod from_composition_and_entries(comp, entries_in_chemsys, working_ion_symbol='Li', allow_unstable=False) → Self | None[source]

                                                                            Convenience constructor to make a ConversionElectrode from a composition and all entries in a chemical system.

                                                                            @@ -893,7 +893,7 @@

                                                                            Submodules
                                                                            -classmethod from_composition_and_pd(comp, pd: PhaseDiagram, working_ion_symbol: str = 'Li', allow_unstable: bool = False) → Self | None[source]
                                                                            +classmethod from_composition_and_pd(comp, pd: PhaseDiagram, working_ion_symbol: str = 'Li', allow_unstable: bool = False) → Self | None[source]

                                                                            Convenience constructor to make a ConversionElectrode from a composition and a phase diagram.

                                                                            @@ -911,7 +911,7 @@

                                                                            Submodules
                                                                            -get_sub_electrodes(adjacent_only=True)[source]
                                                                            +get_sub_electrodes(adjacent_only=True)[source]

                                                                            If this electrode contains multiple voltage steps, then it is possible to use only a subset of the voltage steps to define other electrodes. For example, an LiTiO2 electrode might contain three subelectrodes: @@ -932,7 +932,7 @@

                                                                            Submodules
                                                                            -get_summary_dict(print_subelectrodes=True) → dict[source]
                                                                            +get_summary_dict(print_subelectrodes=True) → dict[source]

                                                                            Generate a summary dict. Populates the summary dict with the basic information from the parent method then populates more information. Since the parent method calls self.get_summary_dict(print_subelectrodes=True) for the subelectrodes. @@ -950,18 +950,18 @@

                                                                            Submodules
                                                                            -property initial_comp: Composition[source]
                                                                            +property initial_comp: Composition[source]

                                                                            The pymatgen Composition representation of the initial composition.

                                                                            -initial_comp_formula: str[source]
                                                                            +initial_comp_formula: str[source]
                                                                            -is_super_electrode(conversion_electrode) → bool[source]
                                                                            +is_super_electrode(conversion_electrode) → bool[source]

                                                                            Check if a particular conversion electrode is a sub electrode of the current electrode. Starting from a more lithiated state may result in a subelectrode that is essentially on the same path. For example, a @@ -974,13 +974,13 @@

                                                                            Submodules
                                                                            -class ConversionVoltagePair(voltage: float, mAh: float, mass_charge: float, mass_discharge: float, vol_charge: float, vol_discharge: float, frac_charge: float, frac_discharge: float, working_ion_entry: ComputedEntry, framework_formula: str, rxn: BalancedReaction, entries_charge: Iterable[ComputedEntry], entries_discharge: Iterable[ComputedEntry])[source]
                                                                            +class ConversionVoltagePair(voltage: float, mAh: float, mass_charge: float, mass_discharge: float, vol_charge: float, vol_discharge: float, frac_charge: float, frac_discharge: float, working_ion_entry: ComputedEntry, framework_formula: str, rxn: BalancedReaction, entries_charge: Iterable[ComputedEntry], entries_discharge: Iterable[ComputedEntry])[source]

                                                                            Bases: AbstractVoltagePair

                                                                            A VoltagePair representing a Conversion Reaction with a defined voltage. Typically not initialized directly but rather used by ConversionElectrode.

                                                                            -rxn[source]
                                                                            +rxn[source]

                                                                            BalancedReaction for the step

                                                                            Type:
                                                                            @@ -991,7 +991,7 @@

                                                                            Submodules
                                                                            -voltage[source]
                                                                            +voltage[source]

                                                                            Voltage for the step

                                                                            Type:
                                                                            @@ -1002,7 +1002,7 @@

                                                                            Submodules
                                                                            -mAh[source]
                                                                            +mAh[source]

                                                                            Capacity of the step

                                                                            Type:
                                                                            @@ -1013,7 +1013,7 @@

                                                                            Submodules
                                                                            -vol_charge[source]
                                                                            +vol_charge[source]

                                                                            Volume of charged state

                                                                            Type:
                                                                            @@ -1024,7 +1024,7 @@

                                                                            Submodules
                                                                            -vol_discharge[source]
                                                                            +vol_discharge[source]

                                                                            Volume of discharged state

                                                                            Type:
                                                                            @@ -1035,7 +1035,7 @@

                                                                            Submodules
                                                                            -mass_charge[source]
                                                                            +mass_charge[source]

                                                                            Mass of charged state

                                                                            Type:
                                                                            @@ -1046,7 +1046,7 @@

                                                                            Submodules
                                                                            -mass_discharge[source]
                                                                            +mass_discharge[source]

                                                                            Mass of discharged state

                                                                            Type:
                                                                            @@ -1057,7 +1057,7 @@

                                                                            Submodules
                                                                            -frac_charge[source]
                                                                            +frac_charge[source]

                                                                            Fraction of working ion in the charged state

                                                                            Type:
                                                                            @@ -1068,7 +1068,7 @@

                                                                            Submodules
                                                                            -frac_discharge[source]
                                                                            +frac_discharge[source]

                                                                            Fraction of working ion in the discharged state

                                                                            Type:
                                                                            @@ -1079,7 +1079,7 @@

                                                                            Submodules
                                                                            -entries_charge[source]
                                                                            +entries_charge[source]

                                                                            Entries representing decompositions products in the charged state. Enumerates the decompositions products at the tieline, so the number of entries will be one fewer than the dimensions of the phase @@ -1093,7 +1093,7 @@

                                                                            Submodules
                                                                            -entries_discharge[source]
                                                                            +entries_discharge[source]

                                                                            Entries representing decompositions products in the discharged state. Enumerates the decompositions products at the tieline, so the number of entries will be one fewer than the dimensions of the phase @@ -1107,7 +1107,7 @@

                                                                            Submodules
                                                                            -working_ion_entry[source]
                                                                            +working_ion_entry[source]

                                                                            Entry of the working ion.

                                                                            Type:
                                                                            @@ -1118,17 +1118,17 @@

                                                                            Submodules
                                                                            -entries_charge: Iterable[ComputedEntry][source]
                                                                            +entries_charge: Iterable[ComputedEntry][source]

                                                                            -entries_discharge: Iterable[ComputedEntry][source]
                                                                            +entries_discharge: Iterable[ComputedEntry][source]
                                                                            -classmethod from_steps(step1, step2, normalization_els, framework_formula) → Self[source]
                                                                            +classmethod from_steps(step1, step2, normalization_els, framework_formula) → Self[source]

                                                                            Create a ConversionVoltagePair from two steps in the element profile from a PD analysis.

                                                                            @@ -1146,7 +1146,7 @@

                                                                            Submodules
                                                                            -rxn: BalancedReaction[source]
                                                                            +rxn: BalancedReaction[source]

                                                                            @@ -1158,20 +1158,20 @@

                                                                            Submodules
                                                                            -class InsertionElectrode(voltage_pairs: tuple[AbstractVoltagePair, ...], working_ion_entry: ComputedEntry, framework_formula: str, stable_entries: Iterable[ComputedEntry], unstable_entries: Iterable[ComputedEntry])[source]
                                                                            +class InsertionElectrode(voltage_pairs: tuple[AbstractVoltagePair, ...], working_ion_entry: ComputedEntry, framework_formula: str, stable_entries: Iterable[ComputedEntry], unstable_entries: Iterable[ComputedEntry])[source]

                                                                            Bases: AbstractElectrode

                                                                            A set of topotactically related compounds, with different amounts of a single element, e.g. TiO2 and LiTiO2, that can be used to define an insertion battery electrode.

                                                                            -as_dict_legacy()[source]
                                                                            +as_dict_legacy()[source]

                                                                            Get MSONable dict.

                                                                            -classmethod from_dict_legacy(dct) → Self[source]
                                                                            +classmethod from_dict_legacy(dct) → Self[source]
                                                                            Parameters:

                                                                            dct (dict) – Dict representation.

                                                                            @@ -1184,7 +1184,7 @@

                                                                            Submodules
                                                                            -classmethod from_entries(entries: Iterable[ComputedEntry | ComputedStructureEntry], working_ion_entry: ComputedEntry | ComputedStructureEntry | PDEntry, strip_structures: bool = False) → Self[source]
                                                                            +classmethod from_entries(entries: Iterable[ComputedEntry | ComputedStructureEntry], working_ion_entry: ComputedEntry | ComputedStructureEntry | PDEntry, strip_structures: bool = False) → Self[source]

                                                                            Create a new InsertionElectrode.

                                                                            Parameters:
                                                                            @@ -1208,19 +1208,19 @@

                                                                            Submodules
                                                                            -property fully_charged_entry[source]
                                                                            +property fully_charged_entry[source]

                                                                            The most charged entry along the topotactic path.

                                                                            -property fully_discharged_entry[source]
                                                                            +property fully_discharged_entry[source]

                                                                            The most discharged entry along the topotactic path.

                                                                            -get_all_entries(charge_to_discharge=True)[source]
                                                                            +get_all_entries(charge_to_discharge=True)[source]

                                                                            Return all entries input for the electrode.

                                                                            Parameters:
                                                                            @@ -1236,7 +1236,7 @@

                                                                            Submodules
                                                                            -get_max_instability(min_voltage=None, max_voltage=None)[source]
                                                                            +get_max_instability(min_voltage=None, max_voltage=None)[source]

                                                                            The maximum instability along a path for a specific voltage range.

                                                                            Parameters:
                                                                            @@ -1254,7 +1254,7 @@

                                                                            Submodules
                                                                            -get_max_muO2(min_voltage=None, max_voltage=None)[source]
                                                                            +get_max_muO2(min_voltage=None, max_voltage=None)[source]

                                                                            Maximum critical oxygen chemical potential along path.

                                                                            Parameters:
                                                                            @@ -1273,7 +1273,7 @@

                                                                            Submodules
                                                                            -get_min_instability(min_voltage=None, max_voltage=None)[source]
                                                                            +get_min_instability(min_voltage=None, max_voltage=None)[source]

                                                                            The minimum instability along a path for a specific voltage range.

                                                                            Parameters:
                                                                            @@ -1291,7 +1291,7 @@

                                                                            Submodules
                                                                            -get_min_muO2(min_voltage=None, max_voltage=None)[source]
                                                                            +get_min_muO2(min_voltage=None, max_voltage=None)[source]

                                                                            Minimum critical oxygen chemical potential along path.

                                                                            Parameters:
                                                                            @@ -1311,7 +1311,7 @@

                                                                            Submodules
                                                                            -get_stable_entries(charge_to_discharge=True)[source]
                                                                            +get_stable_entries(charge_to_discharge=True)[source]

                                                                            Get the stable entries.

                                                                            Parameters:
                                                                            @@ -1327,7 +1327,7 @@

                                                                            Submodules
                                                                            -get_sub_electrodes(adjacent_only=True, include_myself=True)[source]
                                                                            +get_sub_electrodes(adjacent_only=True, include_myself=True)[source]

                                                                            If this electrode contains multiple voltage steps, then it is possible to use only a subset of the voltage steps to define other electrodes. For example, an LiTiO2 electrode might contain three subelectrodes: @@ -1352,7 +1352,7 @@

                                                                            Submodules
                                                                            -get_summary_dict(print_subelectrodes=True) → dict[source]
                                                                            +get_summary_dict(print_subelectrodes=True) → dict[source]

                                                                            Generate a summary dict. Populates the summary dict with the basic information from the parent method then populates more information. Since the parent method calls self.get_summary_dict(print_subelectrodes=True) for the subelectrodes. @@ -1370,7 +1370,7 @@

                                                                            Submodules
                                                                            -get_unstable_entries(charge_to_discharge=True)[source]
                                                                            +get_unstable_entries(charge_to_discharge=True)[source]

                                                                            Get the unstable entries for the electrode.

                                                                            Parameters:
                                                                            @@ -1386,34 +1386,34 @@

                                                                            Submodules
                                                                            -stable_entries: Iterable[ComputedEntry][source]
                                                                            +stable_entries: Iterable[ComputedEntry][source]

                                                                            -unstable_entries: Iterable[ComputedEntry][source]
                                                                            +unstable_entries: Iterable[ComputedEntry][source]

                                                                            -class InsertionVoltagePair(voltage: float, mAh: float, mass_charge: float, mass_discharge: float, vol_charge: float, vol_discharge: float, frac_charge: float, frac_discharge: float, working_ion_entry: ComputedEntry, framework_formula: str, entry_charge: ComputedEntry, entry_discharge: ComputedEntry)[source]
                                                                            +class InsertionVoltagePair(voltage: float, mAh: float, mass_charge: float, mass_discharge: float, vol_charge: float, vol_discharge: float, frac_charge: float, frac_discharge: float, working_ion_entry: ComputedEntry, framework_formula: str, entry_charge: ComputedEntry, entry_discharge: ComputedEntry)[source]

                                                                            Bases: AbstractVoltagePair

                                                                            A voltage pair for an insertion battery, e.g. LiFePO4 -> FePO4.

                                                                            -entry_charge: ComputedEntry[source]
                                                                            +entry_charge: ComputedEntry[source]
                                                                            -entry_discharge: ComputedEntry[source]
                                                                            +entry_discharge: ComputedEntry[source]
                                                                            -classmethod from_entries(entry1, entry2, working_ion_entry) → Self[source]
                                                                            +classmethod from_entries(entry1, entry2, working_ion_entry) → Self[source]
                                                                            Parameters:
                                                                              @@ -1434,7 +1434,7 @@

                                                                              Submodules
                                                                              -class VoltageProfilePlotter(xaxis: str = 'capacity', hide_negative: bool = False)[source]
                                                                              +class VoltageProfilePlotter(xaxis: str = 'capacity', hide_negative: bool = False)[source]

                                                                              Bases: object

                                                                              A plotter to make voltage profile plots for batteries.

                                                                              @@ -1451,7 +1451,7 @@

                                                                              Submodules
                                                                              -add_electrode(electrode: AbstractElectrode, label: str | None = None) → None[source]
                                                                              +add_electrode(electrode: AbstractElectrode, label: str | None = None) → None[source]

                                                                              Add an electrode to the plot.

                                                                              Parameters:
                                                                              @@ -1467,7 +1467,7 @@

                                                                              Submodules
                                                                              -get_plot(width: float = 8, height: float = 8, term_zero: bool = True, ax: Axes = None) → Axes[source]
                                                                              +get_plot(width: float = 8, height: float = 8, term_zero: bool = True, ax: Axes = None) → Axes[source]

                                                                              Get a plot object.

                                                                              Parameters:
                                                                              @@ -1489,7 +1489,7 @@

                                                                              Submodules
                                                                              -get_plot_data(electrode: AbstractElectrode, term_zero: bool = True) → tuple[list, list][source]
                                                                              +get_plot_data(electrode: AbstractElectrode, term_zero: bool = True) → tuple[list, list][source]
                                                                              Parameters:
                                                                                @@ -1505,7 +1505,7 @@

                                                                                Submodules
                                                                                -get_plotly_figure(width: float = 800, height: float = 600, font_dict: dict | None = None, term_zero: bool = True, **kwargs) → Figure[source]
                                                                                +get_plotly_figure(width: float = 800, height: float = 600, font_dict: dict | None = None, term_zero: bool = True, **kwargs) → Figure[source]

                                                                                Return plotly Figure object.

                                                                                Parameters:
                                                                                @@ -1522,7 +1522,7 @@

                                                                                Submodules
                                                                                -save(filename: str, width: float = 8, height: float = 6) → None[source]
                                                                                +save(filename: str, width: float = 8, height: float = 6) → None[source]

                                                                                Save the plot to an image file.

                                                                                Parameters:
                                                                                @@ -1537,7 +1537,7 @@

                                                                                Submodules
                                                                                -show(width: float = 8, height: float = 6) → None[source]
                                                                                +show(width: float = 8, height: float = 6) → None[source]

                                                                                Show the voltage profile plot.

                                                                                Parameters:
                                                                                diff --git a/docs/pymatgen.apps.borg.html b/docs/pymatgen.apps.borg.html index 96729b32ae5..6663279a1e3 100644 --- a/docs/pymatgen.apps.borg.html +++ b/docs/pymatgen.apps.borg.html @@ -4,7 +4,7 @@ - pymatgen.apps.borg package — pymatgen 2024.8.9 documentation + pymatgen.apps.borg package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                                                                                - 2024.8.9 + 2024.7.18
                                                                                @@ -131,7 +131,7 @@

                                                                                Submodules
                                                                                -class AbstractDrone[source]
                                                                                +class AbstractDrone[source]

                                                                                Bases: MSONable, ABC

                                                                                Abstract drone class that defines the various methods that must be implemented by drones. Because of the quirky nature of Python”s @@ -141,7 +141,7 @@

                                                                                Submodules
                                                                                -abstract assimilate(path)[source]
                                                                                +abstract assimilate(path)[source]

                                                                                Assimilate data in a directory path into a pymatgen object. Because of the quirky nature of Python’s multiprocessing, the object must support pymatgen’s as_dict() for parallel processing.

                                                                                @@ -157,7 +157,7 @@

                                                                                Submodules
                                                                                -abstract get_valid_paths(path)[source]
                                                                                +abstract get_valid_paths(path)[source]

                                                                                Check if path contains valid data for assimilation, and then returns the valid paths. The paths returned can be a list of directory or file paths, depending on what kind of data you are assimilating. For @@ -180,7 +180,7 @@

                                                                                Submodules
                                                                                -class GaussianToComputedEntryDrone(inc_structure=False, parameters=None, data=None, file_extensions=('.log',))[source]
                                                                                +class GaussianToComputedEntryDrone(inc_structure=False, parameters=None, data=None, file_extensions=('.log',))[source]

                                                                                Bases: AbstractDrone

                                                                                GaussianToEntryDrone assimilates directories containing Gaussian output to ComputedEntry/ComputedStructureEntry objects. By default, it is assumed @@ -212,13 +212,13 @@

                                                                                Submodules
                                                                                -as_dict()[source]
                                                                                +as_dict()[source]

                                                                                Get MSONable dict.

                                                                                -assimilate(path)[source]
                                                                                +assimilate(path)[source]

                                                                                Assimilate data in a directory path into a ComputedEntry object.

                                                                                Parameters:
                                                                                @@ -232,7 +232,7 @@

                                                                                Submodules
                                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]
                                                                                Parameters:

                                                                                dct (dict) – Dict Representation.

                                                                                @@ -245,7 +245,7 @@

                                                                                Submodules
                                                                                -get_valid_paths(path)[source]
                                                                                +get_valid_paths(path)[source]

                                                                                Check if path contains files with define extensions.

                                                                                Parameters:
                                                                                @@ -262,7 +262,7 @@

                                                                                Submodules
                                                                                -class SimpleVaspToComputedEntryDrone(inc_structure=False)[source]
                                                                                +class SimpleVaspToComputedEntryDrone(inc_structure=False)[source]

                                                                                Bases: VaspToComputedEntryDrone

                                                                                A simpler VaspToComputedEntryDrone. Instead of parsing vasprun.xml, it parses only the INCAR, POTCAR, OSZICAR and KPOINTS files, which are much @@ -276,13 +276,13 @@

                                                                                Submodules
                                                                                -as_dict()[source]
                                                                                +as_dict()[source]

                                                                                Get MSONable dict.

                                                                                -assimilate(path)[source]
                                                                                +assimilate(path)[source]

                                                                                Assimilate data in a directory path into a ComputedEntry object.

                                                                                Parameters:
                                                                                @@ -296,7 +296,7 @@

                                                                                Submodules
                                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]
                                                                                Parameters:

                                                                                dct (dict) – Dict Representation.

                                                                                @@ -311,7 +311,7 @@

                                                                                Submodules
                                                                                -class VaspToComputedEntryDrone(inc_structure=False, parameters=None, data=None)[source]
                                                                                +class VaspToComputedEntryDrone(inc_structure=False, parameters=None, data=None)[source]

                                                                                Bases: AbstractDrone

                                                                                VaspToEntryDrone assimilates directories containing VASP output to ComputedEntry/ComputedStructureEntry objects.

                                                                                @@ -340,13 +340,13 @@

                                                                                Submodules
                                                                                -as_dict()[source]
                                                                                +as_dict()[source]

                                                                                Get MSONable dict.

                                                                                -assimilate(path)[source]
                                                                                +assimilate(path)[source]

                                                                                Assimilate data in a directory path into a ComputedEntry object.

                                                                                Parameters:
                                                                                @@ -360,7 +360,7 @@

                                                                                Submodules
                                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]
                                                                                Parameters:

                                                                                dct (dict) – Dict Representation.

                                                                                @@ -373,7 +373,7 @@

                                                                                Submodules
                                                                                -get_valid_paths(path)[source]
                                                                                +get_valid_paths(path)[source]

                                                                                Check if paths contains vasprun.xml or (POSCAR+OSZICAR).

                                                                                Parameters:
                                                                                @@ -395,7 +395,7 @@

                                                                                Submodules
                                                                                -class BorgQueen(drone, rootpath=None, number_of_drones=1)[source]
                                                                                +class BorgQueen(drone, rootpath=None, number_of_drones=1)[source]

                                                                                Bases: object

                                                                                The Borg Queen controls the drones to assimilate data in an entire directory tree. Uses multiprocessing to speed up things considerably. It @@ -420,25 +420,25 @@

                                                                                Submodules
                                                                                -get_data()[source]
                                                                                +get_data()[source]

                                                                                Get an list of assimilated objects.

                                                                                -load_data(filename)[source]
                                                                                +load_data(filename)[source]

                                                                                Load assimilated data from a file.

                                                                                -parallel_assimilate(rootpath)[source]
                                                                                +parallel_assimilate(rootpath)[source]

                                                                                Assimilate the entire subdirectory structure in rootpath.

                                                                                -save_data(filename: str | Path) → None[source]
                                                                                +save_data(filename: str | Path) → None[source]

                                                                                Save the assimilated data to a file.

                                                                                Parameters:
                                                                                @@ -451,7 +451,7 @@

                                                                                Submodules
                                                                                -serial_assimilate(root: str | Path) → None[source]
                                                                                +serial_assimilate(root: str | Path) → None[source]

                                                                                Assimilate the entire subdirectory structure in rootpath serially.

                                                                                @@ -459,7 +459,7 @@

                                                                                Submodules
                                                                                -order_assimilation(args)[source]
                                                                                +order_assimilation(args)[source]

                                                                                Internal helper method for BorgQueen to process assimilation.

                                                                                diff --git a/docs/pymatgen.apps.html b/docs/pymatgen.apps.html index 40a1c1e6210..78439fc4c1c 100644 --- a/docs/pymatgen.apps.html +++ b/docs/pymatgen.apps.html @@ -4,7 +4,7 @@ - pymatgen.apps package — pymatgen 2024.8.9 documentation + pymatgen.apps package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                                                                                - 2024.8.9 + 2024.7.18
                                                                                diff --git a/docs/pymatgen.cli.html b/docs/pymatgen.cli.html index fcf01b3c9bb..a6560fbeb6d 100644 --- a/docs/pymatgen.cli.html +++ b/docs/pymatgen.cli.html @@ -4,7 +4,7 @@ - pymatgen.cli package — pymatgen 2024.8.9 documentation + pymatgen.cli package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                                                                                - 2024.8.9 + 2024.7.18
                                                                                @@ -147,7 +147,7 @@

                                                                                Submodules
                                                                                -main()[source]
                                                                                +main()[source]

                                                                                Main function.

                                                                                @@ -158,7 +158,7 @@

                                                                                Submodules
                                                                                -main()[source]
                                                                                +main()[source]

                                                                                Main function.

                                                                                @@ -168,7 +168,7 @@

                                                                                Submodules
                                                                                -main() → int[source]
                                                                                +main() → int[source]

                                                                                Main function for get_environment CLI.

                                                                                @@ -178,7 +178,7 @@

                                                                                Submodules
                                                                                -diff_incar(args)[source]
                                                                                +diff_incar(args)[source]

                                                                                Handle diff commands.

                                                                                Parameters:
                                                                                @@ -189,13 +189,13 @@

                                                                                Submodules
                                                                                -main()[source]
                                                                                +main()[source]

                                                                                Handle main.

                                                                                -parse_view(args)[source]
                                                                                +parse_view(args)[source]

                                                                                Handle view commands.

                                                                                Parameters:
                                                                                @@ -210,7 +210,7 @@

                                                                                Submodules
                                                                                -analyze(args)[source]
                                                                                +analyze(args)[source]

                                                                                Master function controlling which analysis to call.

                                                                                Parameters:
                                                                                @@ -221,7 +221,7 @@

                                                                                Submodules
                                                                                -get_energies(rootdir, reanalyze, verbose, quick, sort, fmt)[source]
                                                                                +get_energies(rootdir, reanalyze, verbose, quick, sort, fmt)[source]

                                                                                Get energies of all vaspruns in directory (nested).

                                                                                Parameters:
                                                                                @@ -240,7 +240,7 @@

                                                                                Submodules
                                                                                -get_magnetizations(dirc: str, ion_list: list[int])[source]
                                                                                +get_magnetizations(dirc: str, ion_list: list[int])[source]

                                                                                Get magnetization info from OUTCARs.

                                                                                Parameters:
                                                                                @@ -264,13 +264,13 @@

                                                                                Submodules
                                                                                -add_config_var(tokens: list[str], backup_suffix: str) → None[source]
                                                                                +add_config_var(tokens: list[str], backup_suffix: str) → None[source]

                                                                                Add/update keys in .pmgrc.yaml config file.

                                                                                -build_bader(fortran_command='gfortran')[source]
                                                                                +build_bader(fortran_command='gfortran')[source]

                                                                                Build bader package.

                                                                                Parameters:
                                                                                @@ -281,7 +281,7 @@

                                                                                Submodules
                                                                                -build_enum(fortran_command: str = 'gfortran') → bool[source]
                                                                                +build_enum(fortran_command: str = 'gfortran') → bool[source]

                                                                                Build enum.

                                                                                Parameters:
                                                                                @@ -292,25 +292,25 @@

                                                                                Submodules
                                                                                -configure_pmg(args: Namespace)[source]
                                                                                +configure_pmg(args: Namespace)[source]

                                                                                Handle configure command.

                                                                                -install_software(install: Literal['enumlib', 'bader'])[source]
                                                                                +install_software(install: Literal['enumlib', 'bader'])[source]

                                                                                Install all optional external software.

                                                                                -setup_cp2k_data(cp2k_data_dirs: list[str]) → None[source]
                                                                                +setup_cp2k_data(cp2k_data_dirs: list[str]) → None[source]

                                                                                Setup CP2K basis and potential data directory.

                                                                                -setup_potcars(potcar_dirs: list[str])[source]
                                                                                +setup_potcars(potcar_dirs: list[str])[source]

                                                                                Setup POTCAR directories.

                                                                                @@ -320,7 +320,7 @@

                                                                                Submodules
                                                                                -get_chgint_plot(args, ax: Axes = None) → Axes[source]
                                                                                +get_chgint_plot(args, ax: Axes = None) → Axes[source]

                                                                                Plot integrated charge.

                                                                                Parameters:
                                                                                @@ -340,7 +340,7 @@

                                                                                Submodules
                                                                                -get_dos_plot(args)[source]
                                                                                +get_dos_plot(args)[source]

                                                                                Plot DOS.

                                                                                Parameters:
                                                                                @@ -351,7 +351,7 @@

                                                                                Submodules
                                                                                -get_xrd_plot(args)[source]
                                                                                +get_xrd_plot(args)[source]

                                                                                Plot XRD.

                                                                                Parameters:
                                                                                @@ -362,7 +362,7 @@

                                                                                Submodules
                                                                                -plot(args)[source]
                                                                                +plot(args)[source]

                                                                                Master control method calling other plot methods based on args.

                                                                                Parameters:
                                                                                @@ -377,7 +377,7 @@

                                                                                Submodules
                                                                                -gen_potcar(dirname, filename)[source]
                                                                                +gen_potcar(dirname, filename)[source]

                                                                                Generate POTCAR from POTCAR.spec in directories.

                                                                                Parameters:
                                                                                @@ -391,7 +391,7 @@

                                                                                Submodules
                                                                                -generate_potcar(args)[source]
                                                                                +generate_potcar(args)[source]

                                                                                Generate POTCAR.

                                                                                Parameters:
                                                                                @@ -402,7 +402,7 @@

                                                                                Submodules
                                                                                -proc_dir(dirname, proc_file_function)[source]
                                                                                +proc_dir(dirname, proc_file_function)[source]

                                                                                Process a directory.

                                                                                Parameters:
                                                                                @@ -420,7 +420,7 @@

                                                                                Submodules
                                                                                -analyze_localenv(args)[source]
                                                                                +analyze_localenv(args)[source]

                                                                                Analyze local env of structures in files.

                                                                                Parameters:
                                                                                @@ -431,7 +431,7 @@

                                                                                Submodules
                                                                                -analyze_structures(args)[source]
                                                                                +analyze_structures(args)[source]

                                                                                Master function to handle which operation to perform.

                                                                                Parameters:
                                                                                @@ -442,7 +442,7 @@

                                                                                Submodules
                                                                                -analyze_symmetry(args)[source]
                                                                                +analyze_symmetry(args)[source]

                                                                                Analyze symmetry of structures in files.

                                                                                Parameters:
                                                                                @@ -453,7 +453,7 @@

                                                                                Submodules
                                                                                -compare_structures(args)[source]
                                                                                +compare_structures(args)[source]

                                                                                Compare structures in files for similarity using structure matcher.

                                                                                Parameters:
                                                                                @@ -464,7 +464,7 @@

                                                                                Submodules
                                                                                -convert_fmt(args)[source]
                                                                                +convert_fmt(args)[source]

                                                                                Convert files from one format to another.

                                                                                Parameters:
                                                                                diff --git a/docs/pymatgen.command_line.html b/docs/pymatgen.command_line.html index 1f4eab297b4..9f3df344072 100644 --- a/docs/pymatgen.command_line.html +++ b/docs/pymatgen.command_line.html @@ -4,7 +4,7 @@ - pymatgen.command_line package — pymatgen 2024.8.9 documentation + pymatgen.command_line package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                                                                                - 2024.8.9 + 2024.7.18
                                                                                @@ -223,12 +223,12 @@

                                                                                Submodules
                                                                                -class BaderAnalysis(chgcar_filename: str = '', potcar_filename: str = '', chgref_filename: str = '', cube_filename: str = '', bader_path: str | None = None, parse_atomic_densities: bool = False)[source]
                                                                                +class BaderAnalysis(chgcar_filename: str = '', potcar_filename: str = '', chgref_filename: str = '', cube_filename: str = '', bader_path: str | None = None, parse_atomic_densities: bool = False)[source]

                                                                                Bases: object

                                                                                Perform Bader charge analysis for Cube files or VASP outputs.

                                                                                -data[source]
                                                                                +data[source]

                                                                                Atomic data parsed from bader analysis. Each dictionary in the list has the keys: “atomic_vol”, “min_dist”, “charge”, “x”, “y”, “z”.

                                                                                @@ -241,7 +241,7 @@

                                                                                Submodules
                                                                                -vacuum_volume[source]
                                                                                +vacuum_volume[source]

                                                                                Vacuum volume of the Bader analysis.

                                                                                Type:
                                                                                @@ -252,7 +252,7 @@

                                                                                Submodules
                                                                                -vacuum_charge[source]
                                                                                +vacuum_charge[source]

                                                                                Vacuum charge of the Bader analysis.

                                                                                Type:
                                                                                @@ -263,7 +263,7 @@

                                                                                Submodules
                                                                                -nelectrons[source]
                                                                                +nelectrons[source]

                                                                                Number of electrons of the Bader analysis.

                                                                                Type:
                                                                                @@ -274,7 +274,7 @@

                                                                                Submodules
                                                                                -chgcar[source]
                                                                                +chgcar[source]

                                                                                Chgcar object associated with input CHGCAR file.

                                                                                Type:
                                                                                @@ -285,7 +285,7 @@

                                                                                Submodules
                                                                                -atomic_densities[source]
                                                                                +atomic_densities[source]

                                                                                List of charge densities for each atom centered on the atom. Each dictionary has the keys: “data”, “shift”, “dim”, where “data” is the charge density array, @@ -315,7 +315,7 @@

                                                                                Submodules
                                                                                -classmethod from_path(path: str, suffix: str = '') → Self[source]
                                                                                +classmethod from_path(path: str, suffix: str = '') → Self[source]

                                                                                Convenient constructor that takes in the path name of VASP run to perform Bader analysis.

                                                                                @@ -333,7 +333,7 @@

                                                                                Submodules
                                                                                -get_charge(atom_index: int) → float[source]
                                                                                +get_charge(atom_index: int) → float[source]

                                                                                Convenience method to get the charge on a particular atom. This is the “raw” charge generated by the Bader program, not a partial atomic charge. If the cube file is a spin-density file, then this will return the spin density per atom with @@ -353,7 +353,7 @@

                                                                                Submodules
                                                                                -get_charge_decorated_structure() → Structure[source]
                                                                                +get_charge_decorated_structure() → Structure[source]

                                                                                Get a charge decorated structure.

                                                                                Note, this assumes that the Bader analysis was correctly performed on a file with electron densities

                                                                                @@ -361,7 +361,7 @@

                                                                                Submodules
                                                                                -get_charge_transfer(atom_index: int, nelect: int | None = None) → float[source]
                                                                                +get_charge_transfer(atom_index: int, nelect: int | None = None) → float[source]

                                                                                Get the charge transferred for a particular atom. A positive value means that the site has gained electron density (i.e. exhibits anionic character) whereas a negative value means the site has lost electron density (i.e. exhibits @@ -385,7 +385,7 @@

                                                                                Submodules
                                                                                -get_decorated_structure(property_name: str, average: bool = False) → Structure[source]
                                                                                +get_decorated_structure(property_name: str, average: bool = False) → Structure[source]

                                                                                Get a property-decorated structure from the Bader analysis.

                                                                                This is distinct from getting charge decorated structure, which assumes the “standard” Bader analysis of electron densities followed by converting @@ -416,7 +416,7 @@

                                                                                Submodules
                                                                                -get_oxidation_state_decorated_structure(nelects: list[int] | None = None) → Structure[source]
                                                                                +get_oxidation_state_decorated_structure(nelects: list[int] | None = None) → Structure[source]

                                                                                Get an oxidation state decorated structure based on bader analysis results. Each site is assigned a charge based on the computed partial atomic charge from bader.

                                                                                Note, this assumes that the Bader analysis was correctly performed on a file @@ -436,7 +436,7 @@

                                                                                Submodules
                                                                                -get_partial_charge(atom_index: int, nelect: int | None = None) → float[source]
                                                                                +get_partial_charge(atom_index: int, nelect: int | None = None) → float[source]

                                                                                Convenience method to get the partial charge on a particular atom. This is simply the negative value of the charge transferred. A positive value indicates that the atom has cationic character, whereas a negative value indicates the @@ -458,7 +458,7 @@

                                                                                Submodules
                                                                                -property summary: dict[str, Any][source]
                                                                                +property summary: dict[str, Any][source]

                                                                                Dict summary of key analysis, e.g. atomic volume, charge, etc.

                                                                                @@ -466,7 +466,7 @@

                                                                                Submodules
                                                                                -bader_analysis_from_objects(chgcar: Chgcar, potcar: Potcar | None = None, aeccar0: Chgcar | None = None, aeccar2: Chgcar | None = None) → dict[str, Any][source]
                                                                                +bader_analysis_from_objects(chgcar: Chgcar, potcar: Potcar | None = None, aeccar0: Chgcar | None = None, aeccar2: Chgcar | None = None) → dict[str, Any][source]

                                                                                Convenience method to run Bader analysis from a set of pymatgen Chgcar and Potcar objects.

                                                                                This method will:

                                                                                @@ -491,7 +491,7 @@

                                                                                Submodules
                                                                                -bader_analysis_from_path(path: str, suffix: str = '') → dict[str, Any][source]
                                                                                +bader_analysis_from_path(path: str, suffix: str = '') → dict[str, Any][source]

                                                                                Convenience method to run Bader analysis on a folder containing typical VASP output files.

                                                                                This method will:

                                                                                @@ -552,7 +552,7 @@

                                                                                Submodules
                                                                                -class ChargemolAnalysis(path: str | Path | None = None, atomic_densities_path: str | Path | None = None, run_chargemol: bool = True)[source]
                                                                                +class ChargemolAnalysis(path: str | Path | None = None, atomic_densities_path: str | Path | None = None, run_chargemol: bool = True)[source]

                                                                                Bases: object

                                                                                Chargemol analysis for DDEC3, DDEC6, and/or CM5 population analyses, including the calculation of partial atomic charges, atomic spin moments, @@ -574,7 +574,7 @@

                                                                                Submodules
                                                                                -get_bond_order(index_from, index_to)[source]
                                                                                +get_bond_order(index_from, index_to)[source]

                                                                                Convenience method to get the bond order between two atoms.

                                                                                Parameters:
                                                                                @@ -594,7 +594,7 @@

                                                                                Submodules
                                                                                -get_charge(atom_index, nelect=None, charge_type: Literal['ddec', 'cm5'] = 'ddec')[source]
                                                                                +get_charge(atom_index, nelect=None, charge_type: Literal['ddec', 'cm5'] = 'ddec')[source]

                                                                                Convenience method to get the charge on a particular atom using the same sign convention as the BaderAnalysis. Note that this is not the partial atomic charge. This value is nelect (e.g. ZVAL from the POTCAR) + the @@ -623,7 +623,7 @@

                                                                                Submodules
                                                                                -get_charge_transfer(atom_index, charge_type='ddec')[source]
                                                                                +get_charge_transfer(atom_index, charge_type='ddec')[source]

                                                                                Get the charge transferred for a particular atom. A positive value means that the site has gained electron density (i.e. exhibits anionic character) whereas a negative value means the site has lost electron density (i.e. exhibits @@ -647,7 +647,7 @@

                                                                                Submodules
                                                                                -get_partial_charge(atom_index, charge_type: Literal['ddec', 'cm5'] = 'ddec')[source]
                                                                                +get_partial_charge(atom_index, charge_type: Literal['ddec', 'cm5'] = 'ddec')[source]

                                                                                Convenience method to get the partial atomic charge on a particular atom. This is the value printed in the Chargemol analysis.

                                                                                @@ -662,7 +662,7 @@

                                                                                Submodules
                                                                                -get_property_decorated_structure()[source]
                                                                                +get_property_decorated_structure()[source]

                                                                                Takes CHGCAR’s structure object and updates it with properties from the Chargemol analysis.

                                                                                @@ -674,7 +674,7 @@

                                                                                Submodules
                                                                                -property summary[source]
                                                                                +property summary[source]

                                                                                A dictionary summary of the Chargemol analysis {

                                                                                @@ -738,7 +738,7 @@

                                                                                Submoduleshttps://doi.org/10.1016/j.cpc.2008.07.018)

                                                                                -class Critic2Analysis(structure: Structure, stdout: str | None = None, stderr: str | None = None, cpreport: dict | None = None, yt: dict | None = None, zpsp: dict | None = None)[source]
                                                                                +class Critic2Analysis(structure: Structure, stdout: str | None = None, stderr: str | None = None, cpreport: dict | None = None, yt: dict | None = None, zpsp: dict | None = None)[source]

                                                                                Bases: MSONable

                                                                                Process the standard output from critic2 into pymatgen-compatible objects.

                                                                                This class is used to store results from the Critic2Caller.

                                                                                @@ -786,7 +786,7 @@

                                                                                Submodules
                                                                                -get_critical_point_for_site(n: int)[source]
                                                                                +get_critical_point_for_site(n: int)[source]
                                                                                Parameters:

                                                                                n (int) – Site index.

                                                                                @@ -799,7 +799,7 @@

                                                                                Submodules
                                                                                -get_volume_and_charge_for_site(idx)[source]
                                                                                +get_volume_and_charge_for_site(idx)[source]
                                                                                Parameters:

                                                                                idx – Site index.

                                                                                @@ -815,7 +815,7 @@

                                                                                Submodules
                                                                                -structure_graph(include_critical_points=('bond', 'ring', 'cage'))[source]
                                                                                +structure_graph(include_critical_points=('bond', 'ring', 'cage'))[source]

                                                                                A StructureGraph object describing bonding information in the crystal.

                                                                                Parameters:
                                                                                @@ -832,7 +832,7 @@

                                                                                Submodules
                                                                                -class Critic2Caller(input_script: str)[source]
                                                                                +class Critic2Caller(input_script: str)[source]

                                                                                Bases: object

                                                                                Call critic2 and store standard output for further processing.

                                                                                Run Critic2 on a given input script.

                                                                                @@ -843,7 +843,7 @@

                                                                                Submodules
                                                                                -classmethod from_chgcar(structure, chgcar=None, chgcar_ref=None, user_input_settings=None, write_cml=False, write_json=True, zpsp=None) → Self[source]
                                                                                +classmethod from_chgcar(structure, chgcar=None, chgcar_ref=None, user_input_settings=None, write_cml=False, write_json=True, zpsp=None) → Self[source]

                                                                                Run Critic2 in automatic mode on a supplied structure, charge density (chgcar) and reference charge density (chgcar_ref).

                                                                                The reason for a separate reference field is that in @@ -905,7 +905,7 @@

                                                                                Submodules
                                                                                -classmethod from_path(path, suffix='', zpsp=None) → Self[source]
                                                                                +classmethod from_path(path, suffix='', zpsp=None) → Self[source]

                                                                                Convenience method to run critic2 analysis on a folder with typical VASP output files.

                                                                                This method will:

                                                                                1. Look for files CHGCAR, AECAR0, AECAR2, POTCAR or their gzipped @@ -930,7 +930,7 @@

                                                                                Submodules
                                                                                -class CriticalPoint(index, type, frac_coords, point_group, multiplicity, field, field_gradient, coords=None, field_hessian=None)[source]
                                                                                +class CriticalPoint(index, type, frac_coords, point_group, multiplicity, field, field_gradient, coords=None, field_hessian=None)[source]

                                                                                Bases: MSONable

                                                                                Access information about a critical point and the field values at that point.

                                                                                Characterize a critical point from a topological @@ -954,7 +954,7 @@

                                                                                Submodules
                                                                                -property ellipticity[source]
                                                                                +property ellipticity[source]

                                                                                Most meaningful for bond critical points, can be physically interpreted as e.g. degree of pi-bonding in organic molecules. Consult literature for more info.

                                                                                @@ -969,13 +969,13 @@

                                                                                Submodules
                                                                                -property laplacian: float[source]
                                                                                +property laplacian: float[source]

                                                                                The Laplacian of the field at the critical point.

                                                                                -property type: CriticalPointType[source]
                                                                                +property type: CriticalPointType[source]

                                                                                Instance of CriticalPointType.

                                                                                @@ -983,39 +983,39 @@

                                                                                Submodules
                                                                                -class CriticalPointType(value, names=<not given>, *values, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                                +class CriticalPointType(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                                Bases: Enum

                                                                                Enum type for the different varieties of critical point.

                                                                                -bond = 'bond'[source]
                                                                                +bond = 'bond'[source]
                                                                                -cage = 'cage'[source]
                                                                                +cage = 'cage'[source]
                                                                                -nnattr = 'nnattr'[source]
                                                                                +nnattr = 'nnattr'[source]
                                                                                -nucleus = 'nucleus'[source]
                                                                                +nucleus = 'nucleus'[source]
                                                                                -ring = 'ring'[source]
                                                                                +ring = 'ring'[source]

                                                                                -get_filepath(filename, warning, path, suffix)[source]
                                                                                +get_filepath(filename, warning, path, suffix)[source]
                                                                                Parameters:
                                                                                -EnumlibAdaptor(structure, min_cell_size=1, max_cell_size=1, symm_prec=0.1, enum_precision_parameter=0.001, refine_structure=False, check_ordered_symmetry=True, timeout=None)[source]
                                                                                +EnumlibAdaptor(structure, min_cell_size=1, max_cell_size=1, symm_prec=0.1, enum_precision_parameter=0.001, refine_structure=False, check_ordered_symmetry=True, timeout=None)[source]

                                                                                An adaptor for enumlib.

                                                                                -structures[source]
                                                                                +structures[source]

                                                                                all enumerated structures.

                                                                                Type:
                                                                                @@ -1080,7 +1080,7 @@

                                                                                Submodules
                                                                                -class BuckinghamPotential(bush_lewis_flag)[source]
                                                                                +class BuckinghamPotential(bush_lewis_flag)[source]

                                                                                Bases: object

                                                                                Generate the Buckingham Potential Table from the bush.lib and lewis.lib.

                                                                                Ref: @@ -1097,7 +1097,7 @@

                                                                                Submodules
                                                                                -class GulpCaller(cmd='gulp')[source]
                                                                                +class GulpCaller(cmd='gulp')[source]

                                                                                Bases: object

                                                                                Run gulp from command line.

                                                                                Initialize with the executable if not in the standard path.

                                                                                @@ -1108,7 +1108,7 @@

                                                                                Submodules
                                                                                -run(gin)[source]
                                                                                +run(gin)[source]

                                                                                Run GULP using the gin as input.

                                                                                Parameters:
                                                                                @@ -1127,7 +1127,7 @@

                                                                                Submodules
                                                                                -exception GulpConvergenceError(msg='')[source]
                                                                                +exception GulpConvergenceError(msg='')[source]

                                                                                Bases: Exception

                                                                                Exception class for GULP. Raised when proper convergence is not reached in Mott-Littleton @@ -1141,7 +1141,7 @@

                                                                                Submodules
                                                                                -exception GulpError(msg)[source]
                                                                                +exception GulpError(msg)[source]

                                                                                Bases: Exception

                                                                                Exception class for GULP. Raised when the GULP gives an error.

                                                                                @@ -1154,12 +1154,12 @@

                                                                                Submodules
                                                                                -class GulpIO[source]
                                                                                +class GulpIO[source]

                                                                                Bases: object

                                                                                To generate GULP input and process output.

                                                                                -buckingham_input(structure: Structure, keywords, library=None, uc=True, valence_dict=None)[source]
                                                                                +buckingham_input(structure: Structure, keywords, library=None, uc=True, valence_dict=None)[source]

                                                                                Get a GULP input for an oxide structure and buckingham potential from library.

                                                                                @@ -1177,7 +1177,7 @@

                                                                                Submodules
                                                                                -static buckingham_potential(structure, val_dict=None)[source]
                                                                                +static buckingham_potential(structure, val_dict=None)[source]

                                                                                Generate species, buckingham, and spring options for an oxide structure using the parameters in default libraries.

                                                                                @@ -1202,7 +1202,7 @@

                                                                                Submodules
                                                                                -static get_energy(gout: str)[source]
                                                                                +static get_energy(gout: str)[source]
                                                                                Parameters:

                                                                                gout (str) – GULP output string.

                                                                                @@ -1215,7 +1215,7 @@

                                                                                Submodules
                                                                                -static get_relaxed_structure(gout: str)[source]
                                                                                +static get_relaxed_structure(gout: str)[source]
                                                                                Parameters:

                                                                                gout (str) – GULP output string.

                                                                                @@ -1231,7 +1231,7 @@

                                                                                Submodules
                                                                                -static keyword_line(*args)[source]
                                                                                +static keyword_line(*args)[source]

                                                                                Check if the input args are proper gulp keywords and generates the 1st line of gulp input. Full keywords are expected.

                                                                                @@ -1243,7 +1243,7 @@

                                                                                Submodules
                                                                                -static library_line(file_name)[source]
                                                                                +static library_line(file_name)[source]

                                                                                Specify GULP library file to read species and potential parameters. If using library don’t specify species and potential in the input file and vice versa. Make sure the elements of @@ -1260,7 +1260,7 @@

                                                                                Submodules
                                                                                -static specie_potential_lines(structure, potential, **kwargs)[source]
                                                                                +static specie_potential_lines(structure, potential, **kwargs)[source]

                                                                                Generate GULP input species and potential string for pymatgen structure.

                                                                                Parameters:
                                                                                @@ -1290,7 +1290,7 @@

                                                                                Submodules
                                                                                -static structure_lines(structure: Structure, cell_flg: bool = True, frac_flg: bool = True, anion_shell_flg: bool = True, cation_shell_flg: bool = False, symm_flg: bool = True)[source]
                                                                                +static structure_lines(structure: Structure, cell_flg: bool = True, frac_flg: bool = True, anion_shell_flg: bool = True, cation_shell_flg: bool = False, symm_flg: bool = True)[source]

                                                                                Generate GULP input string corresponding to pymatgen structure.

                                                                                Parameters:
                                                                                @@ -1323,7 +1323,7 @@

                                                                                Submodules
                                                                                -tersoff_input(structure: Structure, periodic=False, uc=True, *keywords)[source]
                                                                                +tersoff_input(structure: Structure, periodic=False, uc=True, *keywords)[source]

                                                                                Get a GULP input with Tersoff potential for an oxide structure.

                                                                                Parameters:
                                                                                @@ -1341,7 +1341,7 @@

                                                                                Submodules
                                                                                -static tersoff_potential(structure)[source]
                                                                                +static tersoff_potential(structure)[source]

                                                                                Generate the species, Tersoff potential lines for an oxide structure.

                                                                                Parameters:
                                                                                @@ -1354,7 +1354,7 @@

                                                                                Submodules
                                                                                -class TersoffPotential[source]
                                                                                +class TersoffPotential[source]

                                                                                Bases: object

                                                                                Generate Tersoff Potential Table from “OxideTersoffPotentialentials” file.

                                                                                Init TersoffPotential.

                                                                                @@ -1362,7 +1362,7 @@

                                                                                Submodules
                                                                                -get_energy_buckingham(structure, gulp_cmd='gulp', keywords=('optimise', 'conp', 'qok'), valence_dict=None)[source]
                                                                                +get_energy_buckingham(structure, gulp_cmd='gulp', keywords=('optimise', 'conp', 'qok'), valence_dict=None)[source]

                                                                                Compute the energy of a structure using Buckingham potential.

                                                                                Parameters:
                                                                                @@ -1379,7 +1379,7 @@

                                                                                Submodules
                                                                                -get_energy_relax_structure_buckingham(structure, gulp_cmd='gulp', keywords=('optimise', 'conp'), valence_dict=None)[source]
                                                                                +get_energy_relax_structure_buckingham(structure, gulp_cmd='gulp', keywords=('optimise', 'conp'), valence_dict=None)[source]

                                                                                Relax a structure and compute the energy using Buckingham potential.

                                                                                Parameters:
                                                                                @@ -1396,7 +1396,7 @@

                                                                                Submodules
                                                                                -get_energy_tersoff(structure, gulp_cmd='gulp')[source]
                                                                                +get_energy_tersoff(structure, gulp_cmd='gulp')[source]

                                                                                Compute the energy of a structure using Tersoff potential.

                                                                                Parameters:
                                                                                @@ -1415,37 +1415,37 @@

                                                                                Submoduleshttps://www.brown.edu/Departments/Engineering/Labs/avdw/atat/.

                                                                                -class Sqs(bestsqs: Structure | IStructure, objective_function: float | str, allsqs: list, clusters: list | str, directory: str)[source]
                                                                                +class Sqs(bestsqs: Structure | IStructure, objective_function: float | str, allsqs: list, clusters: list | str, directory: str)[source]

                                                                                Bases: NamedTuple

                                                                                Return type for run_mcsqs.

                                                                                Create new instance of Sqs(bestsqs, objective_function, allsqs, clusters, directory)

                                                                                -allsqs: list[source]
                                                                                +allsqs: list[source]

                                                                                Alias for field number 2

                                                                                -bestsqs: Structure | IStructure[source]
                                                                                +bestsqs: Structure | IStructure[source]

                                                                                Alias for field number 0

                                                                                -clusters: list | str[source]
                                                                                +clusters: list | str[source]

                                                                                Alias for field number 3

                                                                                -directory: str[source]
                                                                                +directory: str[source]

                                                                                Alias for field number 4

                                                                                -objective_function: float | str[source]
                                                                                +objective_function: float | str[source]

                                                                                Alias for field number 1

                                                                                @@ -1453,7 +1453,7 @@

                                                                                Submodules
                                                                                -run_mcsqs(structure: Structure, clusters: dict[int, float], scaling: int | list[int] = 1, search_time: float = 60, directory: str | None = None, instances: int | None = None, temperature: float = 1, wr: float = 1, wn: float = 1, wd: float = 0.5, tol: float = 0.001) → Sqs[source]
                                                                                +run_mcsqs(structure: Structure, clusters: dict[int, float], scaling: int | list[int] = 1, search_time: float = 60, directory: str | None = None, instances: int | None = None, temperature: float = 1, wr: float = 1, wn: float = 1, wd: float = 0.5, tol: float = 0.001) → Sqs[source]

                                                                                Helper function for calling mcsqs with different arguments :param structure: Disordered pymatgen Structure object :type structure: Structure @@ -1515,13 +1515,13 @@

                                                                                Submodules
                                                                                -class VampireCaller(ordered_structures=None, energies=None, mc_box_size=4.0, equil_timesteps=2000, mc_timesteps=4000, save_inputs=False, hm=None, avg=True, user_input_settings=None)[source]
                                                                                +class VampireCaller(ordered_structures=None, energies=None, mc_box_size=4.0, equil_timesteps=2000, mc_timesteps=4000, save_inputs=False, hm=None, avg=True, user_input_settings=None)[source]

                                                                                Bases: object

                                                                                Run Vampire on a material with magnetic ordering and exchange parameter information to compute the critical temperature with classical Monte Carlo.

                                                                                -sgraph[source]
                                                                                +sgraph[source]

                                                                                Ground state graph.

                                                                                Type:
                                                                                @@ -1532,7 +1532,7 @@

                                                                                Submodules
                                                                                -unique_site_ids[source]
                                                                                +unique_site_ids[source]

                                                                                Maps each site to its unique identifier

                                                                                Type:
                                                                                @@ -1543,7 +1543,7 @@

                                                                                Submodules
                                                                                -nn_interactions[source]
                                                                                +nn_interactions[source]

                                                                                {i: j} pairs of NN interactions between unique sites.

                                                                                @@ -1555,7 +1555,7 @@

                                                                                Submodules
                                                                                -ex_params[source]
                                                                                +ex_params[source]

                                                                                Exchange parameter values (meV/atom)

                                                                                Type:
                                                                                @@ -1566,7 +1566,7 @@

                                                                                Submodules
                                                                                -mft_t[source]
                                                                                +mft_t[source]

                                                                                Mean field theory estimate of critical T

                                                                                Type:
                                                                                @@ -1577,7 +1577,7 @@

                                                                                Submodules
                                                                                -mat_name[source]
                                                                                +mat_name[source]

                                                                                Formula unit label for input files

                                                                                Type:
                                                                                @@ -1588,7 +1588,7 @@

                                                                                Submodules
                                                                                -mat_id_dict[source]
                                                                                +mat_id_dict[source]

                                                                                Maps sites to material id # for vampire indexing.

                                                                                @@ -1621,7 +1621,7 @@

                                                                                Submodules
                                                                                -static parse_stdout(vamp_stdout, n_mats: int) → tuple[source]
                                                                                +static parse_stdout(vamp_stdout, n_mats: int) → tuple[source]

                                                                                Parse stdout from Vampire.

                                                                                Parameters:
                                                                                @@ -1644,7 +1644,7 @@

                                                                                Submodules
                                                                                -class VampireOutput(parsed_out=None, nmats=None, critical_temp=None)[source]
                                                                                +class VampireOutput(parsed_out=None, nmats=None, critical_temp=None)[source]

                                                                                Bases: MSONable

                                                                                This class processes results from a Vampire Monte Carlo simulation and parses the critical temperature.

                                                                                diff --git a/docs/pymatgen.core.html b/docs/pymatgen.core.html index 0bae16501e1..990171f29b2 100644 --- a/docs/pymatgen.core.html +++ b/docs/pymatgen.core.html @@ -4,7 +4,7 @@ - pymatgen.core package — pymatgen 2024.8.9 documentation + pymatgen.core package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                                                                                - 2024.8.9 + 2024.7.18
                                                                                @@ -1462,7 +1462,7 @@

                                                                                Submodules
                                                                                -class CovalentBond(site1: Site, site2: Site)[source]
                                                                                +class CovalentBond(site1: Site, site2: Site)[source]

                                                                                Bases: object

                                                                                A covalent bond between two sites.

                                                                                Initialize a covalent bond between two sites.

                                                                                @@ -1476,7 +1476,7 @@

                                                                                Submodules
                                                                                -get_bond_order(tol: float = 0.2, default_bl: float | None = None) → float[source]
                                                                                +get_bond_order(tol: float = 0.2, default_bl: float | None = None) → float[source]

                                                                                The bond order according the distance between the two sites.

                                                                                Parameters:
                                                                                @@ -1503,7 +1503,7 @@

                                                                                Submodules
                                                                                -static is_bonded(site1: Site, site2: Site, tol: float = 0.2, bond_order: float | None = None, default_bl: float | None = None) → bool[source]
                                                                                +static is_bonded(site1: Site, site2: Site, tol: float = 0.2, bond_order: float | None = None, default_bl: float | None = None) → bool[source]

                                                                                Check if two sites are bonded, up to a certain limit.

                                                                                Parameters:
                                                                                @@ -1531,7 +1531,7 @@

                                                                                Submodules
                                                                                -property length: float[source]
                                                                                +property length: float[source]

                                                                                Length of the bond.

                                                                                @@ -1539,7 +1539,7 @@

                                                                                Submodules
                                                                                -get_bond_length(sp1: SpeciesLike, sp2: SpeciesLike, bond_order: float = 1) → float[source]
                                                                                +get_bond_length(sp1: SpeciesLike, sp2: SpeciesLike, bond_order: float = 1) → float[source]

                                                                                Get the bond length between two species.

                                                                                Parameters:
                                                                                @@ -1567,7 +1567,7 @@

                                                                                Submodules
                                                                                -get_bond_order(sp1: SpeciesLike, sp2: SpeciesLike, dist: float, tol: float = 0.2, default_bl: float | None = None) → float[source]
                                                                                +get_bond_order(sp1: SpeciesLike, sp2: SpeciesLike, dist: float, tol: float = 0.2, default_bl: float | None = None) → float[source]

                                                                                Calculate the bond order given the distance of 2 species.

                                                                                Parameters:
                                                                                @@ -1596,7 +1596,7 @@

                                                                                Submodules
                                                                                -obtain_all_bond_lengths(sp1: SpeciesLike, sp2: SpeciesLike, default_bl: float | None = None) → dict[float, float][source]
                                                                                +obtain_all_bond_lengths(sp1: SpeciesLike, sp2: SpeciesLike, default_bl: float | None = None) → dict[float, float][source]

                                                                                Obtain bond lengths for all bond orders from bond length database.

                                                                                Parameters:
                                                                                @@ -1621,7 +1621,7 @@

                                                                                Submodules
                                                                                -class ChemicalPotential(*args, **kwargs)[source]
                                                                                +class ChemicalPotential(*args, **kwargs)[source]

                                                                                Bases: dict, MSONable

                                                                                Represent set of chemical potentials. Can be: multiplied/divided by a Number multiplied by a Composition (returns an energy) added/subtracted with other ChemicalPotentials.

                                                                                @@ -1635,7 +1635,7 @@

                                                                                Submodules
                                                                                -get_energy(composition: Composition, strict: bool = True) → float[source]
                                                                                +get_energy(composition: Composition, strict: bool = True) → float[source]

                                                                                Calculate the energy of a composition.

                                                                                Parameters:
                                                                                @@ -1651,7 +1651,7 @@

                                                                                Submodules
                                                                                -class Composition(*args, strict: bool = False, **kwargs)[source]
                                                                                +class Composition(*args, strict: bool = False, **kwargs)[source]

                                                                                Bases: Hashable, Mapping, MSONable, Stringify

                                                                                Represents a Composition, which is essentially a {element:amount} mapping type. Composition is written to be immutable and hashable, @@ -1716,7 +1716,7 @@

                                                                                Submodules
                                                                                -add_charges_from_oxi_state_guesses(oxi_states_override: dict | None = None, target_charge: float = 0, all_oxi_states: bool = False, max_sites: int | None = None) → Self[source]
                                                                                +add_charges_from_oxi_state_guesses(oxi_states_override: dict | None = None, target_charge: float = 0, all_oxi_states: bool = False, max_sites: int | None = None) → Self[source]

                                                                                Assign oxidation states based on guessed oxidation states.

                                                                                See oxi_state_guesses for an explanation of how oxidation states are guessed. This operation uses the set of oxidation states for each site @@ -1754,7 +1754,7 @@

                                                                                Submodules
                                                                                -almost_equals(other: Composition, rtol: float = 0.1, atol: float = 1e-08) → bool[source]
                                                                                +almost_equals(other: Composition, rtol: float = 0.1, atol: float = 1e-08) → bool[source]

                                                                                Get true if compositions are equal within a tolerance.

                                                                                Parameters:
                                                                                @@ -1769,19 +1769,19 @@

                                                                                Submodules
                                                                                -property alphabetical_formula: str[source]
                                                                                +property alphabetical_formula: str[source]

                                                                                A formula string, with elements sorted by alphabetically e.g. Fe4 Li4 O16 P4.

                                                                                -amount_tolerance = 1e-08[source]
                                                                                +amount_tolerance = 1e-08[source]
                                                                                -property anonymized_formula: str[source]
                                                                                +property anonymized_formula: str[source]

                                                                                An anonymized formula. Unique species are arranged in ordering of increasing amounts and assigned ascending alphabets. Useful for prototyping formulas. For example, all stoichiometric perovskites have @@ -1790,7 +1790,7 @@

                                                                                Submodules
                                                                                -as_dict() → dict[str, float][source]
                                                                                +as_dict() → dict[str, float][source]

                                                                                Subtly different from get_el_amt_dict in that they keys here are str(Element) instead of Element.symbol.

                                                                                @@ -1809,13 +1809,13 @@

                                                                                Submodules
                                                                                -property average_electroneg: float[source]
                                                                                +property average_electroneg: float[source]

                                                                                Average electronegativity of the composition.

                                                                                -property charge: float | None[source]
                                                                                +property charge: float | None[source]

                                                                                Total charge based on oxidation states. If any oxidation states are None or they’re all 0, returns None. Use add_charges_from_oxi_state_guesses to assign oxidation states to elements based on charge balancing.

                                                                                @@ -1823,7 +1823,7 @@

                                                                                Submodules
                                                                                -property charge_balanced: bool | None[source]
                                                                                +property charge_balanced: bool | None[source]

                                                                                True if composition is charge balanced, False otherwise. If any oxidation states are None, returns None. Use add_charges_from_oxi_state_guesses to assign oxidation states to elements.

                                                                                @@ -1831,12 +1831,12 @@

                                                                                Submodules
                                                                                -charge_balanced_tolerance = 1e-08[source]
                                                                                +charge_balanced_tolerance = 1e-08[source]

                                                                                -property chemical_system: str[source]
                                                                                +property chemical_system: str[source]

                                                                                The chemical system of a Composition, for example “O-Si” for SiO2. Chemical system is a string of a list of elements sorted alphabetically and joined by dashes, by convention for use @@ -1845,13 +1845,13 @@

                                                                                Submodules
                                                                                -property chemical_system_set: set[str][source]
                                                                                +property chemical_system_set: set[str][source]

                                                                                The set of elements in the Composition. E.g. {“O”, “Si”} for SiO2.

                                                                                -contains_element_type(category: str) → bool[source]
                                                                                +contains_element_type(category: str) → bool[source]

                                                                                Check if Composition contains any elements matching a given category.

                                                                                Parameters:
                                                                                @@ -1871,32 +1871,32 @@

                                                                                Submodules
                                                                                -copy() → Self[source]
                                                                                +copy() → Self[source]

                                                                                A copy of the composition.

                                                                                -property element_composition: Self[source]
                                                                                +property element_composition: Self[source]

                                                                                The composition replacing any species by the corresponding element.

                                                                                -property elements: list[Element | Species | DummySpecies][source]
                                                                                +property elements: list[Element | Species | DummySpecies][source]

                                                                                List of elements in Composition.

                                                                                -property formula: str[source]
                                                                                +property formula: str[source]

                                                                                A formula string, with elements sorted by electronegativity, e.g. Li4 Fe4 P4 O16.

                                                                                -property fractional_composition: Self[source]
                                                                                +property fractional_composition: Self[source]

                                                                                The normalized composition in which the amounts of each species sum to 1. E.g. “Fe2 O3”.fractional_composition = “Fe0.4 O0.6”.

                                                                                @@ -1904,7 +1904,7 @@

                                                                                Submodules
                                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]

                                                                                Create a composition from a dict generated by as_dict(). Strictly not necessary given that the standard constructor already takes in such an input, but this method preserves the standard pymatgen API of having @@ -1919,7 +1919,7 @@

                                                                                Submodules
                                                                                -classmethod from_weight_dict(weight_dict: dict[SpeciesLike, float]) → Self[source]
                                                                                +classmethod from_weight_dict(weight_dict: dict[SpeciesLike, float]) → Self[source]

                                                                                Create a Composition based on a dict of atomic fractions calculated from a dict of weight fractions. Allows for quick creation of the class from weight-based notations commonly used in the industry, such as @@ -1936,7 +1936,7 @@

                                                                                Submodules
                                                                                -get_atomic_fraction(el: SpeciesLike) → float[source]
                                                                                +get_atomic_fraction(el: SpeciesLike) → float[source]

                                                                                Calculate atomic fraction of an Element or Species.

                                                                                Parameters:
                                                                                @@ -1950,7 +1950,7 @@

                                                                                Submodules
                                                                                -get_el_amt_dict() → dict[str, float][source]
                                                                                +get_el_amt_dict() → dict[str, float][source]
                                                                                Returns:

                                                                                @@ -1967,7 +1967,7 @@

                                                                                Submodules
                                                                                -get_integer_formula_and_factor(max_denominator: int = 10000, iupac_ordering: bool = False) → tuple[str, float][source]
                                                                                +get_integer_formula_and_factor(max_denominator: int = 10000, iupac_ordering: bool = False) → tuple[str, float][source]

                                                                                Calculate an integer formula and factor.

                                                                                Parameters:
                                                                                @@ -1993,7 +1993,7 @@

                                                                                Submodules
                                                                                -get_reduced_composition_and_factor() → tuple[Self, float][source]
                                                                                +get_reduced_composition_and_factor() → tuple[Self, float][source]

                                                                                Calculate a reduced composition and factor.

                                                                                Returns:
                                                                                @@ -2005,7 +2005,7 @@

                                                                                Submodules
                                                                                -get_reduced_formula_and_factor(iupac_ordering: bool = False) → tuple[str, float][source]
                                                                                +get_reduced_formula_and_factor(iupac_ordering: bool = False) → tuple[str, float][source]

                                                                                Calculate a reduced formula and factor.

                                                                                Parameters:
                                                                                @@ -2027,7 +2027,7 @@

                                                                                Submodules
                                                                                -get_wt_fraction(el: SpeciesLike) → float[source]
                                                                                +get_wt_fraction(el: SpeciesLike) → float[source]

                                                                                Calculate weight fraction of an Element or Species.

                                                                                Parameters:
                                                                                @@ -2044,7 +2044,7 @@

                                                                                Submodules
                                                                                -property hill_formula: str[source]
                                                                                +property hill_formula: str[source]

                                                                                The Hill system (or Hill notation) is a system of writing empirical chemical formulas, molecular chemical formulas and components of a condensed formula such that the number of carbon atoms in a molecule is indicated first, the number of @@ -2056,13 +2056,13 @@

                                                                                Submodules
                                                                                -property is_element: bool[source]
                                                                                +property is_element: bool[source]

                                                                                True if composition is an element.

                                                                                -property iupac_formula: str[source]
                                                                                +property iupac_formula: str[source]

                                                                                A formula string, with elements sorted by the IUPAC electronegativity ordering defined in Table VI of “Nomenclature of Inorganic Chemistry (IUPAC Recommendations 2005)”. This ordering @@ -2074,19 +2074,19 @@

                                                                                Submodules
                                                                                -property num_atoms: float[source]
                                                                                +property num_atoms: float[source]

                                                                                Total number of atoms in Composition. For negative amounts, sum of absolute values.

                                                                                -oxi_prob = None[source]
                                                                                +oxi_prob = None[source]
                                                                                -oxi_state_guesses(oxi_states_override: dict | None = None, target_charge: float = 0, all_oxi_states: bool = False, max_sites: int | None = None) → tuple[dict[str, float]][source]
                                                                                +oxi_state_guesses(oxi_states_override: dict | None = None, target_charge: float = 0, all_oxi_states: bool = False, max_sites: int | None = None) → tuple[dict[str, float]][source]

                                                                                Check if the composition is charge-balanced and returns back all charge-balanced oxidation state combinations. Composition must have integer values. Note that more num_atoms in the composition gives @@ -2132,7 +2132,7 @@

                                                                                Submodules
                                                                                -static ranked_compositions_from_indeterminate_formula(fuzzy_formula: str, lock_if_strict: bool = True) → list[Composition][source]
                                                                                +static ranked_compositions_from_indeterminate_formula(fuzzy_formula: str, lock_if_strict: bool = True) → list[Composition][source]

                                                                                Takes in a formula where capitalization might not be correctly entered, and suggests a ranked list of potential Composition matches. Author: Anubhav Jain.

                                                                                @@ -2155,21 +2155,21 @@

                                                                                Submodules
                                                                                -property reduced_composition: Self[source]
                                                                                +property reduced_composition: Self[source]

                                                                                The reduced composition, i.e. amounts normalized by greatest common denominator. E.g. “Fe4 P4 O16”.reduced_composition = “Fe P O4”.

                                                                                -property reduced_formula: str[source]
                                                                                +property reduced_formula: str[source]

                                                                                A pretty normalized formula, i.e., LiFePO4 instead of Li4Fe4P4O16.

                                                                                -remove_charges() → Self[source]
                                                                                +remove_charges() → Self[source]

                                                                                Get a new Composition with charges from each Species removed.

                                                                                Returns:
                                                                                @@ -2181,7 +2181,7 @@

                                                                                Submodules
                                                                                -replace(elem_map: dict[str, str | dict[str, float]]) → Self[source]
                                                                                +replace(elem_map: dict[str, str | dict[str, float]]) → Self[source]

                                                                                Replace elements in a composition. Returns a new Composition, leaving the old one unchanged.

                                                                                Parameters:
                                                                                @@ -2200,12 +2200,12 @@

                                                                                Submodules
                                                                                -special_formulas: ClassVar[dict[str, str]] = {'Cl': 'Cl2', 'CsO': 'Cs2O2', 'F': 'F2', 'H': 'H2', 'HO': 'H2O2', 'KO': 'K2O2', 'LiO': 'Li2O2', 'N': 'N2', 'NaO': 'Na2O2', 'O': 'O2', 'RbO': 'Rb2O2'}[source]
                                                                                +special_formulas: ClassVar[dict[str, str]] = {'Cl': 'Cl2', 'CsO': 'Cs2O2', 'F': 'F2', 'H': 'H2', 'HO': 'H2O2', 'KO': 'K2O2', 'LiO': 'Li2O2', 'N': 'N2', 'NaO': 'Na2O2', 'O': 'O2', 'RbO': 'Rb2O2'}[source]

                                                                                -property to_data_dict: dict[str, Any][source]
                                                                                +property to_data_dict: dict[str, Any][source]

                                                                                Returns: A dict with many keys and values relating to Composition/Formula, including reduced_cell_composition, unit_cell_composition, @@ -2214,7 +2214,7 @@

                                                                                Submodules
                                                                                -to_pretty_string() → str[source]
                                                                                +to_pretty_string() → str[source]
                                                                                Returns:

                                                                                Same output as __str__() but without spaces.

                                                                                @@ -2227,34 +2227,34 @@

                                                                                Submodules
                                                                                -property to_reduced_dict: dict[str, float][source]
                                                                                +property to_reduced_dict: dict[str, float][source]

                                                                                Returns: dict[str, float]: element symbols mapped to reduced amount e.g. {“Fe”: 2.0, “O”:3.0}.

                                                                                -property to_weight_dict: dict[str, float][source]
                                                                                +property to_weight_dict: dict[str, float][source]

                                                                                Returns: dict[str, float] with weight fraction of each component {“Ti”: 0.90, “V”: 0.06, “Al”: 0.04}.

                                                                                -property total_electrons: float[source]
                                                                                +property total_electrons: float[source]

                                                                                Total number of electrons in composition.

                                                                                -property valid: bool[source]
                                                                                +property valid: bool[source]

                                                                                True if Composition contains valid elements or species and False if the Composition contains any dummy species.

                                                                                -property weight: float[source]
                                                                                +property weight: float[source]

                                                                                Total molecular weight of Composition.

                                                                                @@ -2262,14 +2262,14 @@

                                                                                Submodules
                                                                                -exception CompositionError[source]
                                                                                +exception CompositionError[source]

                                                                                Bases: Exception

                                                                                Exception class for composition errors.

                                                                                -reduce_formula(sym_amt: dict[str, float] | dict[str, int], iupac_ordering: bool = False) → tuple[str, float][source]
                                                                                +reduce_formula(sym_amt: dict[str, float] | dict[str, int], iupac_ordering: bool = False) → tuple[str, float][source]

                                                                                Helper function to reduce a sym_amt dict to a reduced formula and factor.

                                                                                Parameters:
                                                                                @@ -2301,7 +2301,7 @@

                                                                                Submodules
                                                                                -class GrainBoundary(lattice: np.ndarray | Lattice, species: Sequence[CompositionLike], coords: Sequence[ArrayLike], rotation_axis: Tuple3Ints | Tuple4Ints, rotation_angle: float, gb_plane: Tuple3Ints, join_plane: Tuple3Ints, init_cell: Structure, vacuum_thickness: float, ab_shift: tuple[float, float], site_properties: dict[str, Any], oriented_unit_cell: Structure, validate_proximity: bool = False, coords_are_cartesian: bool = False, properties: dict | None = None)[source]
                                                                                +class GrainBoundary(lattice: np.ndarray | Lattice, species: Sequence[CompositionLike], coords: Sequence[ArrayLike], rotation_axis: Tuple3Ints | Tuple4Ints, rotation_angle: float, gb_plane: Tuple3Ints, join_plane: Tuple3Ints, init_cell: Structure, vacuum_thickness: float, ab_shift: tuple[float, float], site_properties: dict[str, Any], oriented_unit_cell: Structure, validate_proximity: bool = False, coords_are_cartesian: bool = False, properties: dict | None = None)[source]

                                                                                Bases: Structure

                                                                                Representation of grain boundary (GB). Implements additional attributes pertaining to GBs, but the init method does not actually implement any @@ -2360,7 +2360,7 @@

                                                                                Submodules
                                                                                -as_dict() → dict[source]
                                                                                +as_dict() → dict[source]
                                                                                Returns:

                                                                                Dictionary representation of GrainBoundary object.

                                                                                @@ -2370,25 +2370,25 @@

                                                                                Submodules
                                                                                -property bottom_grain: Structure[source]
                                                                                +property bottom_grain: Structure[source]

                                                                                The bottom grain (Structure) of the GB.

                                                                                -property coincidents: list[Site][source]
                                                                                +property coincidents: list[Site][source]

                                                                                A list of coincident sites.

                                                                                -copy() → Self[source]
                                                                                +copy() → Self[source]

                                                                                Make a copy of the GrainBoundary.

                                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]

                                                                                Generate GrainBoundary from a dict created by as_dict().

                                                                                Parameters:
                                                                                @@ -2402,7 +2402,7 @@

                                                                                Submodules
                                                                                -get_sorted_structure(key: Callable | None = None, reverse: bool = False) → Self[source]
                                                                                +get_sorted_structure(key: Callable | None = None, reverse: bool = False) → Self[source]

                                                                                Get a sorted copy of the Structure. The parameters have the same meaning as in list.sort. By default, sites are sorted by the electronegativity of the species. Note that Slab has to override this @@ -2422,13 +2422,13 @@

                                                                                Submodules
                                                                                -property sigma: int[source]
                                                                                +property sigma: int[source]

                                                                                The sigma value of the GB. If using ‘quick_gen’ to generate GB, this value is not valid.

                                                                                -property sigma_from_site_prop: int[source]
                                                                                +property sigma_from_site_prop: int[source]

                                                                                The sigma value of the GB from site properties. If the GB structure merge some atoms due to the atoms too close with each other, this property will not work.

                                                                                @@ -2436,7 +2436,7 @@

                                                                                Submodules
                                                                                -property top_grain: Structure[source]
                                                                                +property top_grain: Structure[source]

                                                                                The top grain (Structure) of the GB.

                                                                                @@ -2444,7 +2444,7 @@

                                                                                Submodules
                                                                                -class GrainBoundaryGenerator(initial_structure: Structure, symprec: float = 0.1, angle_tolerance: float = 1.0)[source]
                                                                                +class GrainBoundaryGenerator(initial_structure: Structure, symprec: float = 0.1, angle_tolerance: float = 1.0)[source]

                                                                                Bases: object

                                                                                Generate grain boundaries (GBs) from bulk conventional cell (FCC, BCC can from the primitive cell), and works for Cubic, Tetragonal, Orthorhombic, @@ -2481,7 +2481,7 @@

                                                                                Submodules
                                                                                -static enum_possible_plane_cubic(plane_cutoff: int, r_axis: tuple[int, int, int], r_angle: float) → dict[Literal['Twist', 'Symmetric tilt', 'Normal tilt', 'Mixed'], list[list]][source]
                                                                                +static enum_possible_plane_cubic(plane_cutoff: int, r_axis: tuple[int, int, int], r_angle: float) → dict[Literal['Twist', 'Symmetric tilt', 'Normal tilt', 'Mixed'], list[list]][source]

                                                                                Find all possible plane combinations for GBs given a rotation axis and angle for cubic system, and classify them to different categories, including “Twist”, “Symmetric tilt”, “Normal tilt”, “Mixed” GBs.

                                                                                @@ -2508,7 +2508,7 @@

                                                                                Submodules
                                                                                -static enum_sigma_cubic(cutoff: int, r_axis: tuple[int, int, int]) → dict[int, list[float]][source]
                                                                                +static enum_sigma_cubic(cutoff: int, r_axis: tuple[int, int, int]) → dict[int, list[float]][source]

                                                                                Find all possible sigma values and corresponding rotation angles within a sigma value cutoff with known rotation axis in cubic system. The algorithm for this code is from reference, Acta Cryst, A40,108(1984).

                                                                                @@ -2541,7 +2541,7 @@

                                                                                Submodules
                                                                                -static enum_sigma_hex(cutoff: int, r_axis: tuple[int, int, int] | tuple[int, int, int, int], c2_a2_ratio: tuple[int, int]) → dict[int, list[float]][source]
                                                                                +static enum_sigma_hex(cutoff: int, r_axis: tuple[int, int, int] | tuple[int, int, int, int], c2_a2_ratio: tuple[int, int]) → dict[int, list[float]][source]

                                                                                Find all possible sigma values and corresponding rotation angles within a sigma value cutoff with known rotation axis in hexagonal system. The algorithm for this code is from reference, Acta Cryst, A38,550(1982).

                                                                                @@ -2576,7 +2576,7 @@

                                                                                Submodules
                                                                                -static enum_sigma_ort(cutoff: int, r_axis: Tuple3Ints, c2_b2_a2_ratio: Tuple3Floats) → dict[int, list[float]][source]
                                                                                +static enum_sigma_ort(cutoff: int, r_axis: Tuple3Ints, c2_b2_a2_ratio: Tuple3Floats) → dict[int, list[float]][source]

                                                                                Find all possible sigma values and corresponding rotation angles within a sigma value cutoff with known rotation axis in orthorhombic system.

                                                                                Reference: Scipta Metallurgica 27, 291(1992).

                                                                                @@ -2612,7 +2612,7 @@

                                                                                Submodules
                                                                                -static enum_sigma_rho(cutoff: int, r_axis: tuple[int, int, int] | tuple[int, int, int, int], ratio_alpha: tuple[int, int]) → dict[int, list[float]][source]
                                                                                +static enum_sigma_rho(cutoff: int, r_axis: tuple[int, int, int] | tuple[int, int, int, int], ratio_alpha: tuple[int, int]) → dict[int, list[float]][source]

                                                                                Find all possible sigma values and corresponding rotation angles within a sigma value cutoff with known rotation axis in rhombohedral system. The algorithm for this code is from reference, Acta Cryst, A45,505(1989).

                                                                                @@ -2646,7 +2646,7 @@

                                                                                Submodules
                                                                                -static enum_sigma_tet(cutoff: int, r_axis: tuple[int, int, int], c2_a2_ratio: tuple[int, int]) → dict[int, list[float]][source]
                                                                                +static enum_sigma_tet(cutoff: int, r_axis: tuple[int, int, int], c2_a2_ratio: tuple[int, int]) → dict[int, list[float]][source]

                                                                                Find all possible sigma values and corresponding rotation angles within a sigma value cutoff with known rotation axis in tetragonal system. The algorithm for this code is from reference, Acta Cryst, B46,117(1990).

                                                                                @@ -2681,7 +2681,7 @@

                                                                                Submodules
                                                                                -gb_from_parameters(rotation_axis: tuple[int, int, int], rotation_angle: float, expand_times: int = 4, vacuum_thickness: float = 0.0, ab_shift: tuple[float, float] = (0, 0), normal: bool = False, ratio: list[int] | None = None, plane: tuple[int, int, int] | None = None, max_search: int = 20, tol_coi: float = 1e-08, rm_ratio: float = 0.7, quick_gen: bool = False) → GrainBoundary[source]
                                                                                +gb_from_parameters(rotation_axis: tuple[int, int, int], rotation_angle: float, expand_times: int = 4, vacuum_thickness: float = 0.0, ab_shift: tuple[float, float] = (0, 0), normal: bool = False, ratio: list[int] | None = None, plane: tuple[int, int, int] | None = None, max_search: int = 20, tol_coi: float = 1e-08, rm_ratio: float = 0.7, quick_gen: bool = False) → GrainBoundary[source]
                                                                                Parameters:
                                                                                  @@ -2744,7 +2744,7 @@

                                                                                  Submodules
                                                                                  -get_ratio(max_denominator: int = 5, index_none: int | None = None) → list[int] | None[source]
                                                                                  +get_ratio(max_denominator: int = 5, index_none: int | None = None) → list[int] | None[source]

                                                                                  Find the axial ratio needed for GB generator input.

                                                                                  Parameters:
                                                                                  @@ -2763,7 +2763,7 @@

                                                                                  Submodules
                                                                                  -static get_rotation_angle_from_sigma(sigma: int, r_axis: tuple[int, int, int] | tuple[int, int, int, int], lat_type: str = 'c', ratio: tuple[int, int] | tuple[int, int, int] | None = None) → list[float][source]
                                                                                  +static get_rotation_angle_from_sigma(sigma: int, r_axis: tuple[int, int, int] | tuple[int, int, int, int], lat_type: str = 'c', ratio: tuple[int, int] | tuple[int, int, int] | None = None) → list[float][source]

                                                                                  Find all possible rotation angles for the given sigma value.

                                                                                  Parameters:
                                                                                  @@ -2801,7 +2801,7 @@

                                                                                  Submodules
                                                                                  -static get_trans_mat(r_axis: Tuple3Ints | Tuple4Ints, angle: float, normal: bool = False, trans_cry: NDArray | None = None, lat_type: str = 'c', ratio: list[int] | None = None, surface: Tuple3Ints | Tuple4Ints | None = None, max_search: int = 20, quick_gen: bool = False)[source]
                                                                                  +static get_trans_mat(r_axis: Tuple3Ints | Tuple4Ints, angle: float, normal: bool = False, trans_cry: NDArray | None = None, lat_type: str = 'c', ratio: list[int] | None = None, surface: Tuple3Ints | Tuple4Ints | None = None, max_search: int = 20, quick_gen: bool = False)[source]

                                                                                  Find the two transformation matrix for each grain from given rotation axis, GB plane, rotation angle and corresponding ratio (see explanation for ratio below). @@ -2858,7 +2858,7 @@

                                                                                  Submodules
                                                                                  -static reduce_mat(mat: NDArray, mag: int, r_matrix: NDArray) → NDArray[source]
                                                                                  +static reduce_mat(mat: NDArray, mag: int, r_matrix: NDArray) → NDArray[source]

                                                                                  Reduce integer array mat’s determinant mag times by linear combination of its row vectors, so that the new array after rotation (r_matrix) is still an integer array.

                                                                                  @@ -2878,7 +2878,7 @@

                                                                                  Submodules
                                                                                  -static slab_from_csl(csl: NDArray, surface: Tuple3Ints, normal: bool, trans_cry: NDArray, max_search: int = 20, quick_gen: bool = False) → Matrix3D[source]
                                                                                  +static slab_from_csl(csl: NDArray, surface: Tuple3Ints, normal: bool, trans_cry: NDArray, max_search: int = 20, quick_gen: bool = False) → Matrix3D[source]

                                                                                  By linear operation of csl lattice vectors to get the best corresponding slab lattice. That is the area of a,b vectors (within the surface plane) is the smallest, the c vector first, has shortest length perpendicular @@ -2909,7 +2909,7 @@

                                                                                  Submodules
                                                                                  -static vec_to_surface(vec: Vector3D) → MillerIndex[source]
                                                                                  +static vec_to_surface(vec: Vector3D) → MillerIndex[source]

                                                                                  Transform a float vector to a surface miller index with integers.

                                                                                  Parameters:
                                                                                  @@ -2925,7 +2925,7 @@

                                                                                  Submodules
                                                                                  -class Interface(lattice: Lattice | NDArray, species: list[Any], coords: NDArray, site_properties: dict[str, Any], validate_proximity: bool = False, to_unit_cell: bool = False, coords_are_cartesian: bool = False, in_plane_offset: tuple[float, float] = (0, 0), gap: float = 0, vacuum_over_film: float = 0, interface_properties: dict | None = None)[source]
                                                                                  +class Interface(lattice: Lattice | NDArray, species: list[Any], coords: NDArray, site_properties: dict[str, Any], validate_proximity: bool = False, to_unit_cell: bool = False, coords_are_cartesian: bool = False, in_plane_offset: tuple[float, float] = (0, 0), gap: float = 0, vacuum_over_film: float = 0, interface_properties: dict | None = None)[source]

                                                                                  Bases: Structure

                                                                                  Store data for defining an interface between two Structures.

                                                                                  Make an Interface, a Structure with additional information @@ -2971,49 +2971,49 @@

                                                                                  Submodules
                                                                                  -as_dict() → dict[source]
                                                                                  +as_dict() → dict[source]

                                                                                  MSONable dict.

                                                                                  -copy() → Self[source]
                                                                                  +copy() → Self[source]

                                                                                  Make a copy of the Interface.

                                                                                  -property film: Structure[source]
                                                                                  +property film: Structure[source]

                                                                                  A Structure for just the film.

                                                                                  -property film_indices: list[int][source]
                                                                                  +property film_indices: list[int][source]

                                                                                  Site indices of the film sites.

                                                                                  -property film_layers: int[source]
                                                                                  +property film_layers: int[source]

                                                                                  Number of layers of the minimum element in the film composition.

                                                                                  -property film_sites: list[Site][source]
                                                                                  +property film_sites: list[Site][source]

                                                                                  The film sites of the interface.

                                                                                  -property film_termination: str[source]
                                                                                  +property film_termination: str[source]

                                                                                  Label for the film termination chemistry.

                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                                                  Parameters:

                                                                                  dct – dict.

                                                                                  @@ -3026,7 +3026,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_slabs(substrate_slab: Slab, film_slab: Slab, in_plane_offset: tuple[float, float] = (0, 0), gap: float = 1.6, vacuum_over_film: float = 0, interface_properties: dict | None = None, center_slab: bool = True) → Self[source]
                                                                                  +classmethod from_slabs(substrate_slab: Slab, film_slab: Slab, in_plane_offset: tuple[float, float] = (0, 0), gap: float = 1.6, vacuum_over_film: float = 0, interface_properties: dict | None = None, center_slab: bool = True) → Self[source]

                                                                                  Make an Interface by merging a substrate and film slabs The film a- and b-vectors will be forced to be the substrate slab’s a- and b-vectors.

                                                                                  @@ -3053,13 +3053,13 @@

                                                                                  Submodules
                                                                                  -property gap: float[source]
                                                                                  +property gap: float[source]

                                                                                  The gap in Cartesian units between the film and the substrate.

                                                                                  -get_shifts_based_on_adsorbate_sites(tolerance: float = 0.1) → list[tuple[float, float]][source]
                                                                                  +get_shifts_based_on_adsorbate_sites(tolerance: float = 0.1) → list[tuple[float, float]][source]

                                                                                  Compute possible in-plane shifts based on an adsorbate site algorithm.

                                                                                  Parameters:
                                                                                  @@ -3071,7 +3071,7 @@

                                                                                  Submodules
                                                                                  -get_sorted_structure(key: Callable | None = None, reverse: bool = False) → Structure[source]
                                                                                  +get_sorted_structure(key: Callable | None = None, reverse: bool = False) → Structure[source]

                                                                                  Get a sorted structure for the Interface. The parameters have the same meaning as in list.sort. By default, sites are sorted by the electronegativity of the species.

                                                                                  @@ -3090,43 +3090,43 @@

                                                                                  Submodules
                                                                                  -property in_plane_offset: ndarray[source]
                                                                                  +property in_plane_offset: ndarray[source]

                                                                                  The shift between the film and substrate in fractional coordinates.

                                                                                  -property substrate: Structure[source]
                                                                                  +property substrate: Structure[source]

                                                                                  A Structure for just the substrate.

                                                                                  -property substrate_indices: list[int][source]
                                                                                  +property substrate_indices: list[int][source]

                                                                                  Site indices for the substrate atoms.

                                                                                  -property substrate_layers: int[source]
                                                                                  +property substrate_layers: int[source]

                                                                                  Number of layers of the minimum element in the substrate composition.

                                                                                  -property substrate_sites: list[Site][source]
                                                                                  +property substrate_sites: list[Site][source]

                                                                                  The site objects in the substrate.

                                                                                  -property substrate_termination: str[source]
                                                                                  +property substrate_termination: str[source]

                                                                                  Label for the substrate termination chemistry.

                                                                                  -property vacuum_over_film: float[source]
                                                                                  +property vacuum_over_film: float[source]

                                                                                  The vacuum space over the film in Cartesian units.

                                                                                  @@ -3134,13 +3134,13 @@

                                                                                  Submodules
                                                                                  -count_layers(struct: Structure, el: Element | None = None) → int[source]
                                                                                  +count_layers(struct: Structure, el: Element | None = None) → int[source]

                                                                                  Count the number of layers along the c-axis.

                                                                                  -fix_pbc(structure: Structure, matrix: NDArray = None) → Structure[source]
                                                                                  +fix_pbc(structure: Structure, matrix: NDArray = None) → Structure[source]

                                                                                  Wrap all frac_coords of the input structure within [0, 1].

                                                                                  Parameters:
                                                                                  @@ -3158,13 +3158,22 @@

                                                                                  Submodules
                                                                                  -label_termination(slab: Structure) → str[source]
                                                                                  +label_termination(slab: Structure, ftol: float = 0.25, t_idx: int | None = None) → str[source]

                                                                                  Label the slab surface termination.

                                                                                  +
                                                                                  +
                                                                                  Parameters:
                                                                                  +
                                                                                    +

                                                                                  • slab (Slab) – film or substrate slab to label termination for

                                                                                    • +

                                                                                  • ftol (float) – tolerance for terminating position hierarchical clustering

                                                                                    • +

                                                                                  • t_idx (None | int) – if not None, adding an extra index to the termination label output

                                                                                    • +
                                                                                  +
                                                                                  +

                                                                                  -symm_group_cubic(mat: NDArray) → list[source]
                                                                                  +symm_group_cubic(mat: NDArray) → list[source]

                                                                                  Obtain cubic symmetric equivalents of the list of vectors.

                                                                                  Parameters:
                                                                                  @@ -3182,7 +3191,7 @@

                                                                                  Submodules
                                                                                  -class Ion(composition: Composition, charge: float = 0.0, **kwargs)[source]
                                                                                  +class Ion(composition: Composition, charge: float = 0.0, **kwargs)[source]

                                                                                  Bases: Composition, MSONable, Stringify

                                                                                  Just a Composition object with an additional variable to store charge.

                                                                                  The net charge can either be represented as Mn++, Mn+2, Mn[2+], Mn[++], or @@ -3191,21 +3200,21 @@

                                                                                  Submodules
                                                                                  -property alphabetical_formula: str[source]
                                                                                  +property alphabetical_formula: str[source]

                                                                                  A formula string, with elements sorted by alphabetically and appended charge.

                                                                                  -property anonymized_formula: str[source]
                                                                                  +property anonymized_formula: str[source]

                                                                                  An anonymized formula. Appends charge to the end of anonymized composition.

                                                                                  -as_dict() → dict[str, float][source]
                                                                                  +as_dict() → dict[str, float][source]
                                                                                  Returns:

                                                                                  dict with composition, as well as charge.

                                                                                  @@ -3215,19 +3224,19 @@

                                                                                  Submodules
                                                                                  -property charge: float[source]
                                                                                  +property charge: float[source]

                                                                                  Charge of the ion.

                                                                                  -property composition: Composition[source]
                                                                                  +property composition: Composition[source]

                                                                                  Composition of ion.

                                                                                  -property formula: str[source]
                                                                                  +property formula: str[source]

                                                                                  A formula string with appended charge. The charge is written with the sign preceding the magnitude, e.g. ‘Ca1 +2’. Uncharged species have “(aq)” appended, e.g. “O2 (aq)”.

                                                                                  @@ -3235,7 +3244,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                  +classmethod from_dict(dct: dict) → Self[source]

                                                                                  Generate an ion object from a dict created by as_dict().

                                                                                  Parameters:
                                                                                  @@ -3246,7 +3255,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_formula(formula: str) → Self[source]
                                                                                  +classmethod from_formula(formula: str) → Self[source]

                                                                                  Create Ion from formula. The net charge can either be represented as Mn++, Mn+2, Mn[2+], Mn[++], or Mn[+2]. Note the order of the sign and magnitude in each representation.

                                                                                  @@ -3263,7 +3272,7 @@

                                                                                  Submodules
                                                                                  -get_reduced_formula_and_factor(iupac_ordering: bool = False, hydrates: bool = False) → tuple[str, float][source]
                                                                                  +get_reduced_formula_and_factor(iupac_ordering: bool = False, hydrates: bool = False) → tuple[str, float][source]

                                                                                  Calculate a reduced formula and factor.

                                                                                  Similar to Composition.get_reduced_formula_and_factor except that O-H formulas receive special handling to differentiate between hydrogen peroxide and OH-. @@ -3304,7 +3313,7 @@

                                                                                  Submodules
                                                                                  -oxi_state_guesses(oxi_states_override: dict | None = None, all_oxi_states: bool = False, max_sites: int | None = None) → list[dict[str, float]][source]
                                                                                  +oxi_state_guesses(oxi_states_override: dict | None = None, all_oxi_states: bool = False, max_sites: int | None = None) → list[dict[str, float]][source]

                                                                                  Check if the composition is charge-balanced and returns all charge-balanced oxidation state combinations. Composition must have integer values. Note that more num_atoms in the composition gives @@ -3344,7 +3353,7 @@

                                                                                  Submodules
                                                                                  -property reduced_formula: str[source]
                                                                                  +property reduced_formula: str[source]

                                                                                  A reduced formula string with appended charge. The charge is placed in brackets with the sign preceding the magnitude, e.g. ‘Ca[+2]’. Uncharged species have “(aq)” appended, e.g. “O2(aq)”.

                                                                                  @@ -3352,13 +3361,13 @@

                                                                                  Submodules
                                                                                  -to_pretty_string() → str[source]
                                                                                  +to_pretty_string() → str[source]

                                                                                  Pretty string with proper superscripts.

                                                                                  -property to_reduced_dict: dict[source]
                                                                                  +property to_reduced_dict: dict[source]

                                                                                  Returns: dict with element symbol and reduced amount e.g.

                                                                                  @@ -3375,7 +3384,7 @@

                                                                                  Submodules
                                                                                  -class Lattice(matrix: ArrayLike, pbc: PbcLike = (True, True, True))[source]
                                                                                  +class Lattice(matrix: ArrayLike, pbc: PbcLike = (True, True, True))[source]

                                                                                  Bases: MSONable

                                                                                  Essentially a matrix with conversion matrices. In general, it is assumed that lengths are in Angstrom and angles are in @@ -3403,25 +3412,25 @@

                                                                                  Submodules
                                                                                  -property a: float[source]
                                                                                  +property a: float[source]

                                                                                  a lattice parameter.

                                                                                  -property abc: Vector3D[source]
                                                                                  +property abc: Vector3D[source]

                                                                                  Lengths of the lattice vectors, i.e. (a, b, c).

                                                                                  -property alpha: float[source]
                                                                                  +property alpha: float[source]

                                                                                  Angle alpha of lattice in degrees.

                                                                                  -property angles: Vector3D[source]
                                                                                  +property angles: Vector3D[source]

                                                                                  Lattice angles.

                                                                                  Returns:
                                                                                  @@ -3432,7 +3441,7 @@

                                                                                  Submodules
                                                                                  -as_dict(verbosity: int = 0) → dict[source]
                                                                                  +as_dict(verbosity: int = 0) → dict[source]

                                                                                  MSONable dict representation of the Lattice.

                                                                                  Parameters:
                                                                                  @@ -3444,31 +3453,31 @@

                                                                                  Submodules
                                                                                  -property b: float[source]
                                                                                  +property b: float[source]

                                                                                  b lattice parameter.

                                                                                  -property beta: float[source]
                                                                                  +property beta: float[source]

                                                                                  Angle beta of lattice in degrees.

                                                                                  -property c: float[source]
                                                                                  +property c: float[source]

                                                                                  c lattice parameter.

                                                                                  -copy() → Self[source]
                                                                                  +copy() → Self[source]

                                                                                  Make a copy of this lattice.

                                                                                  -classmethod cubic(a: float, pbc: PbcLike = (True, True, True)) → Self[source]
                                                                                  +classmethod cubic(a: float, pbc: PbcLike = (True, True, True)) → Self[source]

                                                                                  Convenience constructor for a cubic lattice.

                                                                                  Parameters:
                                                                                  @@ -3486,7 +3495,7 @@

                                                                                  Submodules
                                                                                  -d_hkl(miller_index: MillerIndex) → float[source]
                                                                                  +d_hkl(miller_index: MillerIndex) → float[source]

                                                                                  Get the distance between the hkl plane and the origin.

                                                                                  Parameters:
                                                                                  @@ -3503,7 +3512,7 @@

                                                                                  Submodules
                                                                                  -dot(coords_a: ArrayLike, coords_b: ArrayLike, frac_coords: bool = False) → np.ndarray[source]
                                                                                  +dot(coords_a: ArrayLike, coords_b: ArrayLike, frac_coords: bool = False) → np.ndarray[source]

                                                                                  Compute the scalar product of vector(s).

                                                                                  Parameters:
                                                                                  @@ -3521,7 +3530,7 @@

                                                                                  Submodules
                                                                                  -find_all_mappings(other_lattice: Self, ltol: float = 1e-05, atol: float = 1, skip_rotation_matrix: bool = False) → Iterator[tuple[Lattice, np.ndarray | None, np.ndarray]][source]
                                                                                  +find_all_mappings(other_lattice: Self, ltol: float = 1e-05, atol: float = 1, skip_rotation_matrix: bool = False) → Iterator[tuple[Lattice, np.ndarray | None, np.ndarray]][source]

                                                                                  Find all mappings between current lattice and another lattice.

                                                                                  Parameters:
                                                                                  @@ -3553,7 +3562,7 @@

                                                                                  Submodules
                                                                                  -find_mapping(other_lattice: Self, ltol: float = 1e-05, atol: float = 1, skip_rotation_matrix: bool = False) → tuple[Lattice, np.ndarray | None, np.ndarray] | None[source]
                                                                                  +find_mapping(other_lattice: Self, ltol: float = 1e-05, atol: float = 1, skip_rotation_matrix: bool = False) → tuple[Lattice, np.ndarray | None, np.ndarray] | None[source]

                                                                                  Find a mapping between current lattice and another lattice. There are an infinite number of choices of basis vectors for two entirely equivalent lattices. This method returns a mapping that maps @@ -3593,7 +3602,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_dict(dct: dict, fmt: str | None = None, **kwargs) → Self[source]
                                                                                  +classmethod from_dict(dct: dict, fmt: str | None = None, **kwargs) → Self[source]

                                                                                  Create a Lattice from a dictionary.

                                                                                  If fmt is None, the dict should contain the a, b, c, alpha, beta, and gamma parameters.

                                                                                  @@ -3606,7 +3615,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_parameters(a: float, b: float, c: float, alpha: float, beta: float, gamma: float, *, vesta: bool = False, pbc: PbcLike = (True, True, True)) → Self[source]
                                                                                  +classmethod from_parameters(a: float, b: float, c: float, alpha: float, beta: float, gamma: float, *, vesta: bool = False, pbc: PbcLike = (True, True, True)) → Self[source]

                                                                                  Create a Lattice using unit cell lengths (in Angstrom) and angles (in degrees).

                                                                                  Parameters:
                                                                                  @@ -3630,13 +3639,13 @@

                                                                                  Submodules
                                                                                  -property gamma: float[source]
                                                                                  +property gamma: float[source]

                                                                                  Angle gamma of lattice in degrees.

                                                                                  -get_all_distances(frac_coords1: ArrayLike, frac_coords2: ArrayLike) → np.ndarray[source]
                                                                                  +get_all_distances(frac_coords1: ArrayLike, frac_coords2: ArrayLike) → np.ndarray[source]

                                                                                  Get the distances between two lists of coordinates taking into account periodic boundary conditions and the lattice. Note that this computes an MxN array of distances (i.e. the distance between each @@ -3660,7 +3669,7 @@

                                                                                  Submodules
                                                                                  -get_brillouin_zone() → list[list[ndarray]][source]
                                                                                  +get_brillouin_zone() → list[list[ndarray]][source]

                                                                                  Get the Wigner-Seitz cell for the reciprocal lattice, aka the Brillouin Zone.

                                                                                  @@ -3675,7 +3684,7 @@

                                                                                  Submodules
                                                                                  -get_cartesian_coords(fractional_coords: ArrayLike) → np.ndarray[source]
                                                                                  +get_cartesian_coords(fractional_coords: ArrayLike) → np.ndarray[source]

                                                                                  Get the Cartesian coordinates given fractional coordinates.

                                                                                  Parameters:
                                                                                  @@ -3689,7 +3698,7 @@

                                                                                  Submodules
                                                                                  -get_distance_and_image(frac_coords1: ArrayLike, frac_coords2: ArrayLike, jimage: ArrayLike | None = None) → tuple[float, np.ndarray][source]
                                                                                  +get_distance_and_image(frac_coords1: ArrayLike, frac_coords2: ArrayLike, jimage: ArrayLike | None = None) → tuple[float, np.ndarray][source]

                                                                                  Get distance between two frac_coords assuming periodic boundary conditions. If the index jimage is not specified it selects the j image nearest to the i atom and returns the distance and jimage @@ -3725,14 +3734,14 @@

                                                                                  Submodules
                                                                                  -get_frac_coords_from_lll(lll_frac_coords: ArrayLike) → np.ndarray[source]
                                                                                  +get_frac_coords_from_lll(lll_frac_coords: ArrayLike) → np.ndarray[source]

                                                                                  Given fractional coordinates in the lll basis, returns corresponding fractional coordinates in the lattice basis.

                                                                                  -get_fractional_coords(cart_coords: ArrayLike) → np.ndarray[source]
                                                                                  +get_fractional_coords(cart_coords: ArrayLike) → np.ndarray[source]

                                                                                  Get the fractional coordinates given Cartesian coordinates.

                                                                                  Parameters:
                                                                                  @@ -3746,14 +3755,14 @@

                                                                                  Submodules
                                                                                  -get_lll_frac_coords(frac_coords: ArrayLike) → np.ndarray[source]
                                                                                  +get_lll_frac_coords(frac_coords: ArrayLike) → np.ndarray[source]

                                                                                  Given fractional coordinates in the lattice basis, returns corresponding fractional coordinates in the lll basis.

                                                                                  -get_lll_reduced_lattice(delta: float = 0.75) → Self[source]
                                                                                  +get_lll_reduced_lattice(delta: float = 0.75) → Self[source]

                                                                                  Lenstra-Lenstra-Lovasz lattice basis reduction.

                                                                                  Parameters:
                                                                                  @@ -3770,7 +3779,7 @@

                                                                                  Submodules
                                                                                  -get_miller_index_from_coords(coords: ArrayLike, coords_are_cartesian: bool = True, round_dp: int = 4, verbose: bool = True) → MillerIndex[source]
                                                                                  +get_miller_index_from_coords(coords: ArrayLike, coords_are_cartesian: bool = True, round_dp: int = 4, verbose: bool = True) → MillerIndex[source]

                                                                                  Get the Miller index of a plane from a list of site coordinates.

                                                                                  A minimum of 3 sets of coordinates are required. If more than 3 sets of coordinates are given, the best plane that minimises the distance to all @@ -3801,7 +3810,7 @@

                                                                                  Submodules
                                                                                  -get_niggli_reduced_lattice(tol: float = 1e-05) → Self[source]
                                                                                  +get_niggli_reduced_lattice(tol: float = 1e-05) → Self[source]

                                                                                  Get the Niggli reduced lattice using the numerically stable algo proposed by R. W. Grosse-Kunstleve, N. K. Sauter, & P. D. Adams, Acta Crystallographica Section A Foundations of Crystallography, 2003, @@ -3822,7 +3831,7 @@

                                                                                  Submodules
                                                                                  -get_points_in_sphere(frac_points: ArrayLike, center: ArrayLike, r: float, zip_results: bool = True) → list[tuple[np.ndarray, float, int, np.ndarray]] | tuple[np.ndarray, ...] | list[source]
                                                                                  +get_points_in_sphere(frac_points: ArrayLike, center: ArrayLike, r: float, zip_results: bool = True) → list[tuple[np.ndarray, float, int, np.ndarray]] | tuple[np.ndarray, ...] | list[source]

                                                                                  Find all points within a sphere from the point taking into account periodic boundary conditions. This includes sites in other periodic images.

                                                                                  Algorithm:

                                                                                  @@ -3863,7 +3872,7 @@

                                                                                  Submodules
                                                                                  -get_points_in_sphere_old(frac_points: ArrayLike, center: ArrayLike, r: float, zip_results=True) → list[tuple[np.ndarray, float, int, np.ndarray]] | tuple[list[np.ndarray], list[float], list[int], list[np.ndarray]][source]
                                                                                  +get_points_in_sphere_old(frac_points: ArrayLike, center: ArrayLike, r: float, zip_results=True) → list[tuple[np.ndarray, float, int, np.ndarray]] | tuple[list[np.ndarray], list[float], list[int], list[np.ndarray]][source]

                                                                                  Find all points within a sphere from the point taking into account periodic boundary conditions. This includes sites in other periodic images. Does not support partial periodic boundary conditions.

                                                                                  @@ -3905,7 +3914,7 @@

                                                                                  Submodules
                                                                                  -get_points_in_sphere_py(frac_points: ArrayLike, center: ArrayLike, r: float, zip_results: bool = True) → list[tuple[np.ndarray, float, int, np.ndarray]] | list[np.ndarray][source]
                                                                                  +get_points_in_sphere_py(frac_points: ArrayLike, center: ArrayLike, r: float, zip_results: bool = True) → list[tuple[np.ndarray, float, int, np.ndarray]] | list[np.ndarray][source]

                                                                                  Find all points within a sphere from the point taking into account periodic boundary conditions. This includes sites in other periodic images.

                                                                                  @@ -3947,7 +3956,7 @@

                                                                                  Submodules
                                                                                  -get_recp_symmetry_operation(symprec: float = 0.01) → list[SymmOp][source]
                                                                                  +get_recp_symmetry_operation(symprec: float = 0.01) → list[SymmOp][source]

                                                                                  Find the symmetric operations of the reciprocal lattice, to be used for hkl transformations.

                                                                                  @@ -3959,7 +3968,7 @@

                                                                                  Submodules
                                                                                  -get_vector_along_lattice_directions(cart_coords: ArrayLike) → np.ndarray[source]
                                                                                  +get_vector_along_lattice_directions(cart_coords: ArrayLike) → np.ndarray[source]

                                                                                  Get the coordinates along lattice directions given Cartesian coordinates.

                                                                                  Note, this is different than a projection of the Cartesian vector along the lattice parameters. It is simply the fractional coordinates multiplied by the @@ -3979,7 +3988,7 @@

                                                                                  Submodules
                                                                                  -get_wigner_seitz_cell() → list[list[ndarray]][source]
                                                                                  +get_wigner_seitz_cell() → list[list[ndarray]][source]

                                                                                  Get the Wigner-Seitz cell for the given lattice.

                                                                                  Returns:
                                                                                  @@ -3993,7 +4002,7 @@

                                                                                  Submodules
                                                                                  -classmethod hexagonal(a: float, c: float, pbc: PbcLike = (True, True, True)) → Self[source]
                                                                                  +classmethod hexagonal(a: float, c: float, pbc: PbcLike = (True, True, True)) → Self[source]

                                                                                  Convenience constructor for a hexagonal lattice.

                                                                                  Parameters:
                                                                                  @@ -4012,19 +4021,19 @@

                                                                                  Submodules
                                                                                  -property inv_matrix: ndarray[source]
                                                                                  +property inv_matrix: ndarray[source]

                                                                                  Inverse of lattice matrix.

                                                                                  -property is_3d_periodic: bool[source]
                                                                                  +property is_3d_periodic: bool[source]

                                                                                  True if the Lattice is periodic in all directions.

                                                                                  -is_hexagonal(hex_angle_tol: float = 5, hex_length_tol: float = 0.01) → bool[source]
                                                                                  +is_hexagonal(hex_angle_tol: float = 5, hex_length_tol: float = 0.01) → bool[source]
                                                                                  Parameters:
                                                                                  -property lengths: Vector3D[source]
                                                                                  +property lengths: Vector3D[source]

                                                                                  Lattice lengths.

                                                                                  Returns:
                                                                                  @@ -4057,37 +4066,37 @@

                                                                                  Submodules
                                                                                  -property lll_inverse: ndarray[source]
                                                                                  +property lll_inverse: ndarray[source]

                                                                                  Inverse of self.lll_mapping.

                                                                                  -property lll_mapping: ndarray[source]
                                                                                  +property lll_mapping: ndarray[source]

                                                                                  The mapping between the LLL reduced lattice and the original lattice.

                                                                                  -property lll_matrix: ndarray[source]
                                                                                  +property lll_matrix: ndarray[source]

                                                                                  The matrix for LLL reduction.

                                                                                  -property matrix: ndarray[source]
                                                                                  +property matrix: ndarray[source]

                                                                                  Copy of matrix representing the Lattice.

                                                                                  -property metric_tensor: ndarray[source]
                                                                                  +property metric_tensor: ndarray[source]

                                                                                  The metric tensor of the lattice.

                                                                                  -classmethod monoclinic(a: float, b: float, c: float, beta: float, pbc: PbcLike = (True, True, True)) → Self[source]
                                                                                  +classmethod monoclinic(a: float, b: float, c: float, beta: float, pbc: PbcLike = (True, True, True)) → Self[source]

                                                                                  Convenience constructor for a monoclinic lattice.

                                                                                  Parameters:
                                                                                  @@ -4113,7 +4122,7 @@

                                                                                  Submodules
                                                                                  -norm(coords: ArrayLike, frac_coords: bool = True) → np.ndarray[source]
                                                                                  +norm(coords: ArrayLike, frac_coords: bool = True) → np.ndarray[source]

                                                                                  Compute the norm of vector(s).

                                                                                  Parameters:
                                                                                  @@ -4131,7 +4140,7 @@

                                                                                  Submodules
                                                                                  -classmethod orthorhombic(a: float, b: float, c: float, pbc: PbcLike = (True, True, True)) → Self[source]
                                                                                  +classmethod orthorhombic(a: float, b: float, c: float, pbc: PbcLike = (True, True, True)) → Self[source]

                                                                                  Convenience constructor for an orthorhombic lattice.

                                                                                  Parameters:
                                                                                  @@ -4151,25 +4160,25 @@

                                                                                  Submodules
                                                                                  -property parameters: tuple[float, float, float, float, float, float][source]
                                                                                  +property parameters: tuple[float, float, float, float, float, float][source]

                                                                                  6-tuple of floats (a, b, c, alpha, beta, gamma).

                                                                                  -property params_dict: dict[str, float][source]
                                                                                  +property params_dict: dict[str, float][source]

                                                                                  Dictionary of lattice parameters.

                                                                                  -property pbc: PbcLike[source]
                                                                                  +property pbc: PbcLike[source]

                                                                                  Tuple defining the periodicity of the Lattice.

                                                                                  -property reciprocal_lattice: Self[source]
                                                                                  +property reciprocal_lattice: Self[source]

                                                                                  The reciprocal lattice. Note that this is the standard reciprocal lattice used for solid state physics with a factor of 2 * pi. If you are looking for the crystallographic reciprocal lattice, @@ -4179,13 +4188,13 @@

                                                                                  Submodules
                                                                                  -property reciprocal_lattice_crystallographic: Self[source]
                                                                                  +property reciprocal_lattice_crystallographic: Self[source]

                                                                                  The crystallographic reciprocal lattice, i.e. no factor of 2 * pi.

                                                                                  -classmethod rhombohedral(a: float, alpha: float, pbc: PbcLike = (True, True, True)) → Self[source]
                                                                                  +classmethod rhombohedral(a: float, alpha: float, pbc: PbcLike = (True, True, True)) → Self[source]

                                                                                  Convenience constructor for a rhombohedral lattice.

                                                                                  Parameters:
                                                                                  @@ -4204,7 +4213,7 @@

                                                                                  Submodules
                                                                                  -scale(new_volume: float) → Self[source]
                                                                                  +scale(new_volume: float) → Self[source]

                                                                                  Return a new Lattice with volume new_volume by performing a scaling of the lattice vectors so that length proportions and angles are preserved.

                                                                                  @@ -4220,19 +4229,19 @@

                                                                                  Submodules
                                                                                  -selling_dist(other: Self) → float[source]
                                                                                  +selling_dist(other: Self) → float[source]

                                                                                  Get the minimum Selling distance between two lattices.

                                                                                  -property selling_vector: ndarray[source]
                                                                                  +property selling_vector: ndarray[source]

                                                                                  The (1,6) array of Selling Scalars.

                                                                                  -classmethod tetragonal(a: float, c: float, pbc: PbcLike = (True, True, True)) → Self[source]
                                                                                  +classmethod tetragonal(a: float, c: float, pbc: PbcLike = (True, True, True)) → Self[source]

                                                                                  Convenience constructor for a tetragonal lattice.

                                                                                  Parameters:
                                                                                  @@ -4251,7 +4260,7 @@

                                                                                  Submodules
                                                                                  -property volume: float[source]
                                                                                  +property volume: float[source]

                                                                                  Volume of the unit cell in Angstrom^3.

                                                                                  @@ -4259,7 +4268,7 @@

                                                                                  Submodules
                                                                                  -find_neighbors(label: ndarray, nx: int, ny: int, nz: int) → list[ndarray][source]
                                                                                  +find_neighbors(label: ndarray, nx: int, ny: int, nz: int) → list[ndarray][source]

                                                                                  Given a cube index, find the neighbor cube indices.

                                                                                  Parameters:
                                                                                  @@ -4278,7 +4287,7 @@

                                                                                  Submodules
                                                                                  -get_integer_index(miller_index: MillerIndex, round_dp: int = 4, verbose: bool = True) → MillerIndex[source]
                                                                                  +get_integer_index(miller_index: MillerIndex, round_dp: int = 4, verbose: bool = True) → MillerIndex[source]

                                                                                  Attempt to convert a vector of floats to whole numbers.

                                                                                  Parameters:
                                                                                  @@ -4300,7 +4309,7 @@

                                                                                  Submodules
                                                                                  -get_points_in_spheres(all_coords: np.ndarray, center_coords: np.ndarray, r: float, pbc: bool | list[bool] | PbcLike = True, numerical_tol: float = 1e-08, lattice: Lattice | None = None, return_fcoords: bool = False) → list[list[tuple[np.ndarray, float, int, np.ndarray]]][source]
                                                                                  +get_points_in_spheres(all_coords: np.ndarray, center_coords: np.ndarray, r: float, pbc: bool | list[bool] | PbcLike = True, numerical_tol: float = 1e-08, lattice: Lattice | None = None, return_fcoords: bool = False) → list[list[tuple[np.ndarray, float, int, np.ndarray]]][source]

                                                                                  For each point in center_coords, get all the neighboring points in all_coords that are within the cutoff radius r.

                                                                                  @@ -4331,7 +4340,7 @@

                                                                                  Submodules
                                                                                  -class LibxcFunc(value, names=<not given>, *values, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                                  +class LibxcFunc(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                                  Bases: Enum

                                                                                  Enumerator with the identifiers. This object is used by Xcfunc declared in xcfunc.py to create an internal representation of the XC functional. @@ -4344,1824 +4353,1824 @@

                                                                                  Submodules
                                                                                  -GGA_C_AM05 = 135[source]
                                                                                  +GGA_C_AM05 = 135[source]

                                                                                  -GGA_C_APBE = 186[source]
                                                                                  +GGA_C_APBE = 186[source]
                                                                                  -GGA_C_BGCP = 39[source]
                                                                                  +GGA_C_BGCP = 39[source]
                                                                                  -GGA_C_FT97 = 88[source]
                                                                                  +GGA_C_FT97 = 88[source]
                                                                                  -GGA_C_GAM = 33[source]
                                                                                  +GGA_C_GAM = 33[source]
                                                                                  -GGA_C_HCTH_A = 97[source]
                                                                                  +GGA_C_HCTH_A = 97[source]
                                                                                  -GGA_C_LM = 137[source]
                                                                                  +GGA_C_LM = 137[source]
                                                                                  -GGA_C_LYP = 131[source]
                                                                                  +GGA_C_LYP = 131[source]
                                                                                  -GGA_C_N12 = 80[source]
                                                                                  +GGA_C_N12 = 80[source]
                                                                                  -GGA_C_N12_SX = 79[source]
                                                                                  +GGA_C_N12_SX = 79[source]
                                                                                  -GGA_C_OPTC = 200[source]
                                                                                  +GGA_C_OPTC = 200[source]
                                                                                  -GGA_C_OP_B88 = 87[source]
                                                                                  +GGA_C_OP_B88 = 87[source]
                                                                                  -GGA_C_OP_G96 = 85[source]
                                                                                  +GGA_C_OP_G96 = 85[source]
                                                                                  -GGA_C_OP_PBE = 86[source]
                                                                                  +GGA_C_OP_PBE = 86[source]
                                                                                  -GGA_C_OP_PW91 = 262[source]
                                                                                  +GGA_C_OP_PW91 = 262[source]
                                                                                  -GGA_C_OP_XALPHA = 84[source]
                                                                                  +GGA_C_OP_XALPHA = 84[source]
                                                                                  -GGA_C_P86 = 132[source]
                                                                                  +GGA_C_P86 = 132[source]
                                                                                  -GGA_C_PBE = 130[source]
                                                                                  +GGA_C_PBE = 130[source]
                                                                                  -GGA_C_PBEFE = 258[source]
                                                                                  +GGA_C_PBEFE = 258[source]
                                                                                  -GGA_C_PBEINT = 62[source]
                                                                                  +GGA_C_PBEINT = 62[source]
                                                                                  -GGA_C_PBELOC = 246[source]
                                                                                  +GGA_C_PBELOC = 246[source]
                                                                                  -GGA_C_PBE_JRGX = 138[source]
                                                                                  +GGA_C_PBE_JRGX = 138[source]
                                                                                  -GGA_C_PBE_SOL = 133[source]
                                                                                  +GGA_C_PBE_SOL = 133[source]
                                                                                  -GGA_C_PW91 = 134[source]
                                                                                  +GGA_C_PW91 = 134[source]
                                                                                  -GGA_C_Q2D = 47[source]
                                                                                  +GGA_C_Q2D = 47[source]
                                                                                  -GGA_C_REGTPSS = 83[source]
                                                                                  +GGA_C_REGTPSS = 83[source]
                                                                                  -GGA_C_REVTCA = 99[source]
                                                                                  +GGA_C_REVTCA = 99[source]
                                                                                  -GGA_C_RGE2 = 143[source]
                                                                                  +GGA_C_RGE2 = 143[source]
                                                                                  -GGA_C_SOGGA11 = 152[source]
                                                                                  +GGA_C_SOGGA11 = 152[source]
                                                                                  -GGA_C_SOGGA11_X = 159[source]
                                                                                  +GGA_C_SOGGA11_X = 159[source]
                                                                                  -GGA_C_SPBE = 89[source]
                                                                                  +GGA_C_SPBE = 89[source]
                                                                                  -GGA_C_TCA = 100[source]
                                                                                  +GGA_C_TCA = 100[source]
                                                                                  -GGA_C_WI = 148[source]
                                                                                  +GGA_C_WI = 148[source]
                                                                                  -GGA_C_WI0 = 153[source]
                                                                                  +GGA_C_WI0 = 153[source]
                                                                                  -GGA_C_WL = 147[source]
                                                                                  +GGA_C_WL = 147[source]
                                                                                  -GGA_C_XPBE = 136[source]
                                                                                  +GGA_C_XPBE = 136[source]
                                                                                  -GGA_C_ZPBEINT = 61[source]
                                                                                  +GGA_C_ZPBEINT = 61[source]
                                                                                  -GGA_C_ZPBESOL = 63[source]
                                                                                  +GGA_C_ZPBESOL = 63[source]
                                                                                  -GGA_K_ABSP1 = 506[source]
                                                                                  +GGA_K_ABSP1 = 506[source]
                                                                                  -GGA_K_ABSP2 = 507[source]
                                                                                  +GGA_K_ABSP2 = 507[source]
                                                                                  -GGA_K_APBE = 185[source]
                                                                                  +GGA_K_APBE = 185[source]
                                                                                  -GGA_K_APBEINT = 54[source]
                                                                                  +GGA_K_APBEINT = 54[source]
                                                                                  -GGA_K_BALTIN = 504[source]
                                                                                  +GGA_K_BALTIN = 504[source]
                                                                                  -GGA_K_DK = 516[source]
                                                                                  +GGA_K_DK = 516[source]
                                                                                  -GGA_K_ERNZERHOF = 520[source]
                                                                                  +GGA_K_ERNZERHOF = 520[source]
                                                                                  -GGA_K_FR_B88 = 514[source]
                                                                                  +GGA_K_FR_B88 = 514[source]
                                                                                  -GGA_K_FR_PW86 = 515[source]
                                                                                  +GGA_K_FR_PW86 = 515[source]
                                                                                  -GGA_K_GE2 = 501[source]
                                                                                  +GGA_K_GE2 = 501[source]
                                                                                  -GGA_K_GOLDEN = 502[source]
                                                                                  +GGA_K_GOLDEN = 502[source]
                                                                                  -GGA_K_GP85 = 510[source]
                                                                                  +GGA_K_GP85 = 510[source]
                                                                                  -GGA_K_GR = 508[source]
                                                                                  +GGA_K_GR = 508[source]
                                                                                  -GGA_K_LC94 = 521[source]
                                                                                  +GGA_K_LC94 = 521[source]
                                                                                  -GGA_K_LIEB = 505[source]
                                                                                  +GGA_K_LIEB = 505[source]
                                                                                  -GGA_K_LLP = 522[source]
                                                                                  +GGA_K_LLP = 522[source]
                                                                                  -GGA_K_LUDENA = 509[source]
                                                                                  +GGA_K_LUDENA = 509[source]
                                                                                  -GGA_K_MEYER = 57[source]
                                                                                  +GGA_K_MEYER = 57[source]
                                                                                  -GGA_K_OL1 = 512[source]
                                                                                  +GGA_K_OL1 = 512[source]
                                                                                  -GGA_K_OL2 = 513[source]
                                                                                  +GGA_K_OL2 = 513[source]
                                                                                  -GGA_K_PEARSON = 511[source]
                                                                                  +GGA_K_PEARSON = 511[source]
                                                                                  -GGA_K_PERDEW = 517[source]
                                                                                  +GGA_K_PERDEW = 517[source]
                                                                                  -GGA_K_REVAPBE = 55[source]
                                                                                  +GGA_K_REVAPBE = 55[source]
                                                                                  -GGA_K_REVAPBEINT = 53[source]
                                                                                  +GGA_K_REVAPBEINT = 53[source]
                                                                                  -GGA_K_TFVW = 52[source]
                                                                                  +GGA_K_TFVW = 52[source]
                                                                                  -GGA_K_THAKKAR = 523[source]
                                                                                  +GGA_K_THAKKAR = 523[source]
                                                                                  -GGA_K_TW1 = 187[source]
                                                                                  +GGA_K_TW1 = 187[source]
                                                                                  -GGA_K_TW2 = 188[source]
                                                                                  +GGA_K_TW2 = 188[source]
                                                                                  -GGA_K_TW3 = 189[source]
                                                                                  +GGA_K_TW3 = 189[source]
                                                                                  -GGA_K_TW4 = 190[source]
                                                                                  +GGA_K_TW4 = 190[source]
                                                                                  -GGA_K_VJKS = 519[source]
                                                                                  +GGA_K_VJKS = 519[source]
                                                                                  -GGA_K_VSK = 518[source]
                                                                                  +GGA_K_VSK = 518[source]
                                                                                  -GGA_K_VW = 500[source]
                                                                                  +GGA_K_VW = 500[source]
                                                                                  -GGA_K_YT65 = 503[source]
                                                                                  +GGA_K_YT65 = 503[source]
                                                                                  -GGA_XC_B97_D = 170[source]
                                                                                  +GGA_XC_B97_D = 170[source]
                                                                                  -GGA_XC_B97_GGA1 = 96[source]
                                                                                  +GGA_XC_B97_GGA1 = 96[source]
                                                                                  -GGA_XC_EDF1 = 165[source]
                                                                                  +GGA_XC_EDF1 = 165[source]
                                                                                  -GGA_XC_HCTH_120 = 162[source]
                                                                                  +GGA_XC_HCTH_120 = 162[source]
                                                                                  -GGA_XC_HCTH_147 = 163[source]
                                                                                  +GGA_XC_HCTH_147 = 163[source]
                                                                                  -GGA_XC_HCTH_407 = 164[source]
                                                                                  +GGA_XC_HCTH_407 = 164[source]
                                                                                  -GGA_XC_HCTH_407P = 93[source]
                                                                                  +GGA_XC_HCTH_407P = 93[source]
                                                                                  -GGA_XC_HCTH_93 = 161[source]
                                                                                  +GGA_XC_HCTH_93 = 161[source]
                                                                                  -GGA_XC_HCTH_P14 = 95[source]
                                                                                  +GGA_XC_HCTH_P14 = 95[source]
                                                                                  -GGA_XC_HCTH_P76 = 94[source]
                                                                                  +GGA_XC_HCTH_P76 = 94[source]
                                                                                  -GGA_XC_KT2 = 146[source]
                                                                                  +GGA_XC_KT2 = 146[source]
                                                                                  -GGA_XC_MOHLYP = 194[source]
                                                                                  +GGA_XC_MOHLYP = 194[source]
                                                                                  -GGA_XC_MOHLYP2 = 195[source]
                                                                                  +GGA_XC_MOHLYP2 = 195[source]
                                                                                  -GGA_XC_MPWLYP1W = 174[source]
                                                                                  +GGA_XC_MPWLYP1W = 174[source]
                                                                                  -GGA_XC_OBLYP_D = 67[source]
                                                                                  +GGA_XC_OBLYP_D = 67[source]
                                                                                  -GGA_XC_OPBE_D = 65[source]
                                                                                  +GGA_XC_OPBE_D = 65[source]
                                                                                  -GGA_XC_OPWLYP_D = 66[source]
                                                                                  +GGA_XC_OPWLYP_D = 66[source]
                                                                                  -GGA_XC_PBE1W = 173[source]
                                                                                  +GGA_XC_PBE1W = 173[source]
                                                                                  -GGA_XC_PBELYP1W = 175[source]
                                                                                  +GGA_XC_PBELYP1W = 175[source]
                                                                                  -GGA_XC_TH1 = 154[source]
                                                                                  +GGA_XC_TH1 = 154[source]
                                                                                  -GGA_XC_TH2 = 155[source]
                                                                                  +GGA_XC_TH2 = 155[source]
                                                                                  -GGA_XC_TH3 = 156[source]
                                                                                  +GGA_XC_TH3 = 156[source]
                                                                                  -GGA_XC_TH4 = 157[source]
                                                                                  +GGA_XC_TH4 = 157[source]
                                                                                  -GGA_XC_TH_FC = 197[source]
                                                                                  +GGA_XC_TH_FC = 197[source]
                                                                                  -GGA_XC_TH_FCFO = 198[source]
                                                                                  +GGA_XC_TH_FCFO = 198[source]
                                                                                  -GGA_XC_TH_FCO = 199[source]
                                                                                  +GGA_XC_TH_FCO = 199[source]
                                                                                  -GGA_XC_TH_FL = 196[source]
                                                                                  +GGA_XC_TH_FL = 196[source]
                                                                                  -GGA_XC_VV10 = 255[source]
                                                                                  +GGA_XC_VV10 = 255[source]
                                                                                  -GGA_XC_XLYP = 166[source]
                                                                                  +GGA_XC_XLYP = 166[source]
                                                                                  -GGA_X_2D_B86 = 128[source]
                                                                                  +GGA_X_2D_B86 = 128[source]
                                                                                  -GGA_X_2D_B86_MGC = 124[source]
                                                                                  +GGA_X_2D_B86_MGC = 124[source]
                                                                                  -GGA_X_2D_B88 = 127[source]
                                                                                  +GGA_X_2D_B88 = 127[source]
                                                                                  -GGA_X_2D_PBE = 129[source]
                                                                                  +GGA_X_2D_PBE = 129[source]
                                                                                  -GGA_X_AIRY = 192[source]
                                                                                  +GGA_X_AIRY = 192[source]
                                                                                  -GGA_X_AK13 = 56[source]
                                                                                  +GGA_X_AK13 = 56[source]
                                                                                  -GGA_X_AM05 = 120[source]
                                                                                  +GGA_X_AM05 = 120[source]
                                                                                  -GGA_X_APBE = 184[source]
                                                                                  +GGA_X_APBE = 184[source]
                                                                                  -GGA_X_B86 = 103[source]
                                                                                  +GGA_X_B86 = 103[source]
                                                                                  -GGA_X_B86_MGC = 105[source]
                                                                                  +GGA_X_B86_MGC = 105[source]
                                                                                  -GGA_X_B86_R = 41[source]
                                                                                  +GGA_X_B86_R = 41[source]
                                                                                  -GGA_X_B88 = 106[source]
                                                                                  +GGA_X_B88 = 106[source]
                                                                                  -GGA_X_BAYESIAN = 125[source]
                                                                                  +GGA_X_BAYESIAN = 125[source]
                                                                                  -GGA_X_BGCP = 38[source]
                                                                                  +GGA_X_BGCP = 38[source]
                                                                                  -GGA_X_BPCCAC = 98[source]
                                                                                  +GGA_X_BPCCAC = 98[source]
                                                                                  -GGA_X_C09X = 158[source]
                                                                                  +GGA_X_C09X = 158[source]
                                                                                  -GGA_X_CAP = 270[source]
                                                                                  +GGA_X_CAP = 270[source]
                                                                                  -GGA_X_DK87_R1 = 111[source]
                                                                                  +GGA_X_DK87_R1 = 111[source]
                                                                                  -GGA_X_DK87_R2 = 112[source]
                                                                                  +GGA_X_DK87_R2 = 112[source]
                                                                                  -GGA_X_EV93 = 35[source]
                                                                                  +GGA_X_EV93 = 35[source]
                                                                                  -GGA_X_FT97_A = 114[source]
                                                                                  +GGA_X_FT97_A = 114[source]
                                                                                  -GGA_X_FT97_B = 115[source]
                                                                                  +GGA_X_FT97_B = 115[source]
                                                                                  -GGA_X_G96 = 107[source]
                                                                                  +GGA_X_G96 = 107[source]
                                                                                  -GGA_X_GAM = 32[source]
                                                                                  +GGA_X_GAM = 32[source]
                                                                                  -GGA_X_HCTH_A = 34[source]
                                                                                  +GGA_X_HCTH_A = 34[source]
                                                                                  -GGA_X_HERMAN = 104[source]
                                                                                  +GGA_X_HERMAN = 104[source]
                                                                                  -GGA_X_HJS_B88 = 527[source]
                                                                                  +GGA_X_HJS_B88 = 527[source]
                                                                                  -GGA_X_HJS_B88_V2 = 46[source]
                                                                                  +GGA_X_HJS_B88_V2 = 46[source]
                                                                                  -GGA_X_HJS_B97X = 528[source]
                                                                                  +GGA_X_HJS_B97X = 528[source]
                                                                                  -GGA_X_HJS_PBE = 525[source]
                                                                                  +GGA_X_HJS_PBE = 525[source]
                                                                                  -GGA_X_HJS_PBE_SOL = 526[source]
                                                                                  +GGA_X_HJS_PBE_SOL = 526[source]
                                                                                  -GGA_X_HTBS = 191[source]
                                                                                  +GGA_X_HTBS = 191[source]
                                                                                  -GGA_X_ITYH = 529[source]
                                                                                  +GGA_X_ITYH = 529[source]
                                                                                  -GGA_X_KT1 = 145[source]
                                                                                  +GGA_X_KT1 = 145[source]
                                                                                  -GGA_X_LAG = 193[source]
                                                                                  +GGA_X_LAG = 193[source]
                                                                                  -GGA_X_LAMBDA_CH_N = 44[source]
                                                                                  +GGA_X_LAMBDA_CH_N = 44[source]
                                                                                  -GGA_X_LAMBDA_LO_N = 45[source]
                                                                                  +GGA_X_LAMBDA_LO_N = 45[source]
                                                                                  -GGA_X_LAMBDA_OC2_N = 40[source]
                                                                                  +GGA_X_LAMBDA_OC2_N = 40[source]
                                                                                  -GGA_X_LB = 160[source]
                                                                                  +GGA_X_LB = 160[source]
                                                                                  -GGA_X_LBM = 182[source]
                                                                                  +GGA_X_LBM = 182[source]
                                                                                  -GGA_X_LG93 = 113[source]
                                                                                  +GGA_X_LG93 = 113[source]
                                                                                  -GGA_X_LV_RPW86 = 58[source]
                                                                                  +GGA_X_LV_RPW86 = 58[source]
                                                                                  -GGA_X_MB88 = 149[source]
                                                                                  +GGA_X_MB88 = 149[source]
                                                                                  -GGA_X_MPBE = 122[source]
                                                                                  +GGA_X_MPBE = 122[source]
                                                                                  -GGA_X_MPW91 = 119[source]
                                                                                  +GGA_X_MPW91 = 119[source]
                                                                                  -GGA_X_N12 = 82[source]
                                                                                  +GGA_X_N12 = 82[source]
                                                                                  -GGA_X_OL2 = 183[source]
                                                                                  +GGA_X_OL2 = 183[source]
                                                                                  -GGA_X_OPTB88_VDW = 139[source]
                                                                                  +GGA_X_OPTB88_VDW = 139[source]
                                                                                  -GGA_X_OPTPBE_VDW = 141[source]
                                                                                  +GGA_X_OPTPBE_VDW = 141[source]
                                                                                  -GGA_X_OPTX = 110[source]
                                                                                  +GGA_X_OPTX = 110[source]
                                                                                  -GGA_X_PBE = 101[source]
                                                                                  +GGA_X_PBE = 101[source]
                                                                                  -GGA_X_PBEA = 121[source]
                                                                                  +GGA_X_PBEA = 121[source]
                                                                                  -GGA_X_PBEFE = 265[source]
                                                                                  +GGA_X_PBEFE = 265[source]
                                                                                  -GGA_X_PBEINT = 60[source]
                                                                                  +GGA_X_PBEINT = 60[source]
                                                                                  -GGA_X_PBEK1_VDW = 140[source]
                                                                                  +GGA_X_PBEK1_VDW = 140[source]
                                                                                  -GGA_X_PBE_JSJR = 126[source]
                                                                                  +GGA_X_PBE_JSJR = 126[source]
                                                                                  -GGA_X_PBE_MOL = 49[source]
                                                                                  +GGA_X_PBE_MOL = 49[source]
                                                                                  -GGA_X_PBE_R = 102[source]
                                                                                  +GGA_X_PBE_R = 102[source]
                                                                                  -GGA_X_PBE_SOL = 116[source]
                                                                                  +GGA_X_PBE_SOL = 116[source]
                                                                                  -GGA_X_PBE_TCA = 59[source]
                                                                                  +GGA_X_PBE_TCA = 59[source]
                                                                                  -GGA_X_PW86 = 108[source]
                                                                                  +GGA_X_PW86 = 108[source]
                                                                                  -GGA_X_PW91 = 109[source]
                                                                                  +GGA_X_PW91 = 109[source]
                                                                                  -GGA_X_Q2D = 48[source]
                                                                                  +GGA_X_Q2D = 48[source]
                                                                                  -GGA_X_RGE2 = 142[source]
                                                                                  +GGA_X_RGE2 = 142[source]
                                                                                  -GGA_X_RPBE = 117[source]
                                                                                  +GGA_X_RPBE = 117[source]
                                                                                  -GGA_X_RPW86 = 144[source]
                                                                                  +GGA_X_RPW86 = 144[source]
                                                                                  -GGA_X_SFAT = 530[source]
                                                                                  +GGA_X_SFAT = 530[source]
                                                                                  -GGA_X_SOGGA = 150[source]
                                                                                  +GGA_X_SOGGA = 150[source]
                                                                                  -GGA_X_SOGGA11 = 151[source]
                                                                                  +GGA_X_SOGGA11 = 151[source]
                                                                                  -GGA_X_SSB = 91[source]
                                                                                  +GGA_X_SSB = 91[source]
                                                                                  -GGA_X_SSB_D = 92[source]
                                                                                  +GGA_X_SSB_D = 92[source]
                                                                                  -GGA_X_SSB_SW = 90[source]
                                                                                  +GGA_X_SSB_SW = 90[source]
                                                                                  -GGA_X_VMT84_GE = 68[source]
                                                                                  +GGA_X_VMT84_GE = 68[source]
                                                                                  -GGA_X_VMT84_PBE = 69[source]
                                                                                  +GGA_X_VMT84_PBE = 69[source]
                                                                                  -GGA_X_VMT_GE = 70[source]
                                                                                  +GGA_X_VMT_GE = 70[source]
                                                                                  -GGA_X_VMT_PBE = 71[source]
                                                                                  +GGA_X_VMT_PBE = 71[source]
                                                                                  -GGA_X_WC = 118[source]
                                                                                  +GGA_X_WC = 118[source]
                                                                                  -GGA_X_WPBEH = 524[source]
                                                                                  +GGA_X_WPBEH = 524[source]
                                                                                  -GGA_X_XPBE = 123[source]
                                                                                  +GGA_X_XPBE = 123[source]
                                                                                  -HYB_GGA_XC_B1LYP = 416[source]
                                                                                  +HYB_GGA_XC_B1LYP = 416[source]
                                                                                  -HYB_GGA_XC_B1PW91 = 417[source]
                                                                                  +HYB_GGA_XC_B1PW91 = 417[source]
                                                                                  -HYB_GGA_XC_B1WC = 412[source]
                                                                                  +HYB_GGA_XC_B1WC = 412[source]
                                                                                  -HYB_GGA_XC_B3LYP = 402[source]
                                                                                  +HYB_GGA_XC_B3LYP = 402[source]
                                                                                  -HYB_GGA_XC_B3LYP5 = 475[source]
                                                                                  +HYB_GGA_XC_B3LYP5 = 475[source]
                                                                                  -HYB_GGA_XC_B3LYPs = 459[source]
                                                                                  +HYB_GGA_XC_B3LYPs = 459[source]
                                                                                  -HYB_GGA_XC_B3P86 = 403[source]
                                                                                  +HYB_GGA_XC_B3P86 = 403[source]
                                                                                  -HYB_GGA_XC_B3PW91 = 401[source]
                                                                                  +HYB_GGA_XC_B3PW91 = 401[source]
                                                                                  -HYB_GGA_XC_B97 = 407[source]
                                                                                  +HYB_GGA_XC_B97 = 407[source]
                                                                                  -HYB_GGA_XC_B97_1 = 408[source]
                                                                                  +HYB_GGA_XC_B97_1 = 408[source]
                                                                                  -HYB_GGA_XC_B97_1p = 266[source]
                                                                                  +HYB_GGA_XC_B97_1p = 266[source]
                                                                                  -HYB_GGA_XC_B97_2 = 410[source]
                                                                                  +HYB_GGA_XC_B97_2 = 410[source]
                                                                                  -HYB_GGA_XC_B97_3 = 414[source]
                                                                                  +HYB_GGA_XC_B97_3 = 414[source]
                                                                                  -HYB_GGA_XC_B97_K = 413[source]
                                                                                  +HYB_GGA_XC_B97_K = 413[source]
                                                                                  -HYB_GGA_XC_BHANDH = 435[source]
                                                                                  +HYB_GGA_XC_BHANDH = 435[source]
                                                                                  -HYB_GGA_XC_BHANDHLYP = 436[source]
                                                                                  +HYB_GGA_XC_BHANDHLYP = 436[source]
                                                                                  -HYB_GGA_XC_CAMY_B3LYP = 470[source]
                                                                                  +HYB_GGA_XC_CAMY_B3LYP = 470[source]
                                                                                  -HYB_GGA_XC_CAMY_BLYP = 455[source]
                                                                                  +HYB_GGA_XC_CAMY_BLYP = 455[source]
                                                                                  -HYB_GGA_XC_CAM_B3LYP = 433[source]
                                                                                  +HYB_GGA_XC_CAM_B3LYP = 433[source]
                                                                                  -HYB_GGA_XC_CAP0 = 477[source]
                                                                                  +HYB_GGA_XC_CAP0 = 477[source]
                                                                                  -HYB_GGA_XC_EDF2 = 476[source]
                                                                                  +HYB_GGA_XC_EDF2 = 476[source]
                                                                                  -HYB_GGA_XC_HJS_B88 = 431[source]
                                                                                  +HYB_GGA_XC_HJS_B88 = 431[source]
                                                                                  -HYB_GGA_XC_HJS_B97X = 432[source]
                                                                                  +HYB_GGA_XC_HJS_B97X = 432[source]
                                                                                  -HYB_GGA_XC_HJS_PBE = 429[source]
                                                                                  +HYB_GGA_XC_HJS_PBE = 429[source]
                                                                                  -HYB_GGA_XC_HJS_PBE_SOL = 430[source]
                                                                                  +HYB_GGA_XC_HJS_PBE_SOL = 430[source]
                                                                                  -HYB_GGA_XC_HPBEINT = 472[source]
                                                                                  +HYB_GGA_XC_HPBEINT = 472[source]
                                                                                  -HYB_GGA_XC_HSE03 = 427[source]
                                                                                  +HYB_GGA_XC_HSE03 = 427[source]
                                                                                  -HYB_GGA_XC_HSE06 = 428[source]
                                                                                  +HYB_GGA_XC_HSE06 = 428[source]
                                                                                  -HYB_GGA_XC_LCY_BLYP = 468[source]
                                                                                  +HYB_GGA_XC_LCY_BLYP = 468[source]
                                                                                  -HYB_GGA_XC_LCY_PBE = 467[source]
                                                                                  +HYB_GGA_XC_LCY_PBE = 467[source]
                                                                                  -HYB_GGA_XC_LC_VV10 = 469[source]
                                                                                  +HYB_GGA_XC_LC_VV10 = 469[source]
                                                                                  -HYB_GGA_XC_LRC_WPBE = 473[source]
                                                                                  +HYB_GGA_XC_LRC_WPBE = 473[source]
                                                                                  -HYB_GGA_XC_LRC_WPBEH = 465[source]
                                                                                  +HYB_GGA_XC_LRC_WPBEH = 465[source]
                                                                                  -HYB_GGA_XC_MB3LYP_RC04 = 437[source]
                                                                                  +HYB_GGA_XC_MB3LYP_RC04 = 437[source]
                                                                                  -HYB_GGA_XC_MPW3LYP = 419[source]
                                                                                  +HYB_GGA_XC_MPW3LYP = 419[source]
                                                                                  -HYB_GGA_XC_MPW3PW = 415[source]
                                                                                  +HYB_GGA_XC_MPW3PW = 415[source]
                                                                                  -HYB_GGA_XC_MPWLYP1M = 453[source]
                                                                                  +HYB_GGA_XC_MPWLYP1M = 453[source]
                                                                                  -HYB_GGA_XC_O3LYP = 404[source]
                                                                                  +HYB_GGA_XC_O3LYP = 404[source]
                                                                                  -HYB_GGA_XC_PBE0_13 = 456[source]
                                                                                  +HYB_GGA_XC_PBE0_13 = 456[source]
                                                                                  -HYB_GGA_XC_PBEH = 406[source]
                                                                                  +HYB_GGA_XC_PBEH = 406[source]
                                                                                  -HYB_GGA_XC_REVB3LYP = 454[source]
                                                                                  +HYB_GGA_XC_REVB3LYP = 454[source]
                                                                                  -HYB_GGA_XC_SB98_1a = 420[source]
                                                                                  +HYB_GGA_XC_SB98_1a = 420[source]
                                                                                  -HYB_GGA_XC_SB98_1b = 421[source]
                                                                                  +HYB_GGA_XC_SB98_1b = 421[source]
                                                                                  -HYB_GGA_XC_SB98_1c = 422[source]
                                                                                  +HYB_GGA_XC_SB98_1c = 422[source]
                                                                                  -HYB_GGA_XC_SB98_2a = 423[source]
                                                                                  +HYB_GGA_XC_SB98_2a = 423[source]
                                                                                  -HYB_GGA_XC_SB98_2b = 424[source]
                                                                                  +HYB_GGA_XC_SB98_2b = 424[source]
                                                                                  -HYB_GGA_XC_SB98_2c = 425[source]
                                                                                  +HYB_GGA_XC_SB98_2c = 425[source]
                                                                                  -HYB_GGA_XC_TUNED_CAM_B3LYP = 434[source]
                                                                                  +HYB_GGA_XC_TUNED_CAM_B3LYP = 434[source]
                                                                                  -HYB_GGA_XC_WB97 = 463[source]
                                                                                  +HYB_GGA_XC_WB97 = 463[source]
                                                                                  -HYB_GGA_XC_WB97X = 464[source]
                                                                                  +HYB_GGA_XC_WB97X = 464[source]
                                                                                  -HYB_GGA_XC_WB97X_D = 471[source]
                                                                                  +HYB_GGA_XC_WB97X_D = 471[source]
                                                                                  -HYB_GGA_XC_WB97X_V = 466[source]
                                                                                  +HYB_GGA_XC_WB97X_V = 466[source]
                                                                                  -HYB_GGA_XC_X3LYP = 411[source]
                                                                                  +HYB_GGA_XC_X3LYP = 411[source]
                                                                                  -HYB_GGA_XC_mPW1K = 405[source]
                                                                                  +HYB_GGA_XC_mPW1K = 405[source]
                                                                                  -HYB_GGA_XC_mPW1PW = 418[source]
                                                                                  +HYB_GGA_XC_mPW1PW = 418[source]
                                                                                  -HYB_GGA_X_N12_SX = 81[source]
                                                                                  +HYB_GGA_X_N12_SX = 81[source]
                                                                                  -HYB_GGA_X_SOGGA11_X = 426[source]
                                                                                  +HYB_GGA_X_SOGGA11_X = 426[source]
                                                                                  -HYB_MGGA_XC_B86B95 = 441[source]
                                                                                  +HYB_MGGA_XC_B86B95 = 441[source]
                                                                                  -HYB_MGGA_XC_B88B95 = 440[source]
                                                                                  +HYB_MGGA_XC_B88B95 = 440[source]
                                                                                  -HYB_MGGA_XC_BB1K = 443[source]
                                                                                  +HYB_MGGA_XC_BB1K = 443[source]
                                                                                  -HYB_MGGA_XC_M05 = 438[source]
                                                                                  +HYB_MGGA_XC_M05 = 438[source]
                                                                                  -HYB_MGGA_XC_M05_2X = 439[source]
                                                                                  +HYB_MGGA_XC_M05_2X = 439[source]
                                                                                  -HYB_MGGA_XC_M06 = 449[source]
                                                                                  +HYB_MGGA_XC_M06 = 449[source]
                                                                                  -HYB_MGGA_XC_M06_2X = 450[source]
                                                                                  +HYB_MGGA_XC_M06_2X = 450[source]
                                                                                  -HYB_MGGA_XC_M06_HF = 444[source]
                                                                                  +HYB_MGGA_XC_M06_HF = 444[source]
                                                                                  -HYB_MGGA_XC_M08_HX = 460[source]
                                                                                  +HYB_MGGA_XC_M08_HX = 460[source]
                                                                                  -HYB_MGGA_XC_M08_SO = 461[source]
                                                                                  +HYB_MGGA_XC_M08_SO = 461[source]
                                                                                  -HYB_MGGA_XC_M11 = 462[source]
                                                                                  +HYB_MGGA_XC_M11 = 462[source]
                                                                                  -HYB_MGGA_XC_MPW1B95 = 445[source]
                                                                                  +HYB_MGGA_XC_MPW1B95 = 445[source]
                                                                                  -HYB_MGGA_XC_MPWB1K = 446[source]
                                                                                  +HYB_MGGA_XC_MPWB1K = 446[source]
                                                                                  -HYB_MGGA_XC_PW6B95 = 451[source]
                                                                                  +HYB_MGGA_XC_PW6B95 = 451[source]
                                                                                  -HYB_MGGA_XC_PW86B95 = 442[source]
                                                                                  +HYB_MGGA_XC_PW86B95 = 442[source]
                                                                                  -HYB_MGGA_XC_PWB6K = 452[source]
                                                                                  +HYB_MGGA_XC_PWB6K = 452[source]
                                                                                  -HYB_MGGA_XC_REVTPSSH = 458[source]
                                                                                  +HYB_MGGA_XC_REVTPSSH = 458[source]
                                                                                  -HYB_MGGA_XC_TPSSH = 457[source]
                                                                                  +HYB_MGGA_XC_TPSSH = 457[source]
                                                                                  -HYB_MGGA_XC_WB97M_V = 531[source]
                                                                                  +HYB_MGGA_XC_WB97M_V = 531[source]
                                                                                  -HYB_MGGA_XC_X1B95 = 447[source]
                                                                                  +HYB_MGGA_XC_X1B95 = 447[source]
                                                                                  -HYB_MGGA_XC_XB1K = 448[source]
                                                                                  +HYB_MGGA_XC_XB1K = 448[source]
                                                                                  -HYB_MGGA_X_DLDF = 36[source]
                                                                                  +HYB_MGGA_X_DLDF = 36[source]
                                                                                  -HYB_MGGA_X_MN12_SX = 248[source]
                                                                                  +HYB_MGGA_X_MN12_SX = 248[source]
                                                                                  -HYB_MGGA_X_MN15 = 268[source]
                                                                                  +HYB_MGGA_X_MN15 = 268[source]
                                                                                  -HYB_MGGA_X_MS2H = 224[source]
                                                                                  +HYB_MGGA_X_MS2H = 224[source]
                                                                                  -HYB_MGGA_X_MVSH = 474[source]
                                                                                  +HYB_MGGA_X_MVSH = 474[source]
                                                                                  -HYB_MGGA_X_SCAN0 = 264[source]
                                                                                  +HYB_MGGA_X_SCAN0 = 264[source]
                                                                                  -LDA_C_1D_CSC = 18[source]
                                                                                  +LDA_C_1D_CSC = 18[source]
                                                                                  -LDA_C_1D_LOOS = 26[source]
                                                                                  +LDA_C_1D_LOOS = 26[source]
                                                                                  -LDA_C_2D_AMGB = 15[source]
                                                                                  +LDA_C_2D_AMGB = 15[source]
                                                                                  -LDA_C_2D_PRM = 16[source]
                                                                                  +LDA_C_2D_PRM = 16[source]
                                                                                  -LDA_C_GL = 5[source]
                                                                                  +LDA_C_GL = 5[source]
                                                                                  -LDA_C_GOMBAS = 24[source]
                                                                                  +LDA_C_GOMBAS = 24[source]
                                                                                  -LDA_C_HL = 4[source]
                                                                                  +LDA_C_HL = 4[source]
                                                                                  -LDA_C_ML1 = 22[source]
                                                                                  +LDA_C_ML1 = 22[source]
                                                                                  -LDA_C_ML2 = 23[source]
                                                                                  +LDA_C_ML2 = 23[source]
                                                                                  -LDA_C_OB_PW = 14[source]
                                                                                  +LDA_C_OB_PW = 14[source]
                                                                                  -LDA_C_OB_PZ = 11[source]
                                                                                  +LDA_C_OB_PZ = 11[source]
                                                                                  -LDA_C_PW = 12[source]
                                                                                  +LDA_C_PW = 12[source]
                                                                                  -LDA_C_PW_MOD = 13[source]
                                                                                  +LDA_C_PW_MOD = 13[source]
                                                                                  -LDA_C_PW_RPA = 25[source]
                                                                                  +LDA_C_PW_RPA = 25[source]
                                                                                  -LDA_C_PZ = 9[source]
                                                                                  +LDA_C_PZ = 9[source]
                                                                                  -LDA_C_PZ_MOD = 10[source]
                                                                                  +LDA_C_PZ_MOD = 10[source]
                                                                                  -LDA_C_RC04 = 27[source]
                                                                                  +LDA_C_RC04 = 27[source]
                                                                                  -LDA_C_RPA = 3[source]
                                                                                  +LDA_C_RPA = 3[source]
                                                                                  -LDA_C_VWN = 7[source]
                                                                                  +LDA_C_VWN = 7[source]
                                                                                  -LDA_C_VWN_1 = 28[source]
                                                                                  +LDA_C_VWN_1 = 28[source]
                                                                                  -LDA_C_VWN_2 = 29[source]
                                                                                  +LDA_C_VWN_2 = 29[source]
                                                                                  -LDA_C_VWN_3 = 30[source]
                                                                                  +LDA_C_VWN_3 = 30[source]
                                                                                  -LDA_C_VWN_4 = 31[source]
                                                                                  +LDA_C_VWN_4 = 31[source]
                                                                                  -LDA_C_VWN_RPA = 8[source]
                                                                                  +LDA_C_VWN_RPA = 8[source]
                                                                                  -LDA_C_WIGNER = 2[source]
                                                                                  +LDA_C_WIGNER = 2[source]
                                                                                  -LDA_C_XALPHA = 6[source]
                                                                                  +LDA_C_XALPHA = 6[source]
                                                                                  -LDA_C_vBH = 17[source]
                                                                                  +LDA_C_vBH = 17[source]
                                                                                  -LDA_K_LP = 51[source]
                                                                                  +LDA_K_LP = 51[source]
                                                                                  -LDA_K_TF = 50[source]
                                                                                  +LDA_K_TF = 50[source]
                                                                                  -LDA_X = 1[source]
                                                                                  +LDA_X = 1[source]
                                                                                  -LDA_XC_KSDT = 259[source]
                                                                                  +LDA_XC_KSDT = 259[source]
                                                                                  -LDA_XC_TETER93 = 20[source]
                                                                                  +LDA_XC_TETER93 = 20[source]
                                                                                  -LDA_XC_ZLP = 43[source]
                                                                                  +LDA_XC_ZLP = 43[source]
                                                                                  -LDA_X_1D = 21[source]
                                                                                  +LDA_X_1D = 21[source]
                                                                                  -LDA_X_2D = 19[source]
                                                                                  +LDA_X_2D = 19[source]
                                                                                  -MGGA_C_BC95 = 240[source]
                                                                                  +MGGA_C_BC95 = 240[source]
                                                                                  -MGGA_C_CC06 = 229[source]
                                                                                  +MGGA_C_CC06 = 229[source]
                                                                                  -MGGA_C_CS = 72[source]
                                                                                  +MGGA_C_CS = 72[source]
                                                                                  -MGGA_C_DLDF = 37[source]
                                                                                  +MGGA_C_DLDF = 37[source]
                                                                                  -MGGA_C_M05 = 237[source]
                                                                                  +MGGA_C_M05 = 237[source]
                                                                                  -MGGA_C_M05_2X = 238[source]
                                                                                  +MGGA_C_M05_2X = 238[source]
                                                                                  -MGGA_C_M06 = 235[source]
                                                                                  +MGGA_C_M06 = 235[source]
                                                                                  -MGGA_C_M06_2X = 236[source]
                                                                                  +MGGA_C_M06_2X = 236[source]
                                                                                  -MGGA_C_M06_HF = 234[source]
                                                                                  +MGGA_C_M06_HF = 234[source]
                                                                                  -MGGA_C_M06_L = 233[source]
                                                                                  +MGGA_C_M06_L = 233[source]
                                                                                  -MGGA_C_M08_HX = 78[source]
                                                                                  +MGGA_C_M08_HX = 78[source]
                                                                                  -MGGA_C_M08_SO = 77[source]
                                                                                  +MGGA_C_M08_SO = 77[source]
                                                                                  -MGGA_C_M11 = 76[source]
                                                                                  +MGGA_C_M11 = 76[source]
                                                                                  -MGGA_C_M11_L = 75[source]
                                                                                  +MGGA_C_M11_L = 75[source]
                                                                                  -MGGA_C_MN12_L = 74[source]
                                                                                  +MGGA_C_MN12_L = 74[source]
                                                                                  -MGGA_C_MN12_SX = 73[source]
                                                                                  +MGGA_C_MN12_SX = 73[source]
                                                                                  -MGGA_C_MN15 = 269[source]
                                                                                  +MGGA_C_MN15 = 269[source]
                                                                                  -MGGA_C_MN15_L = 261[source]
                                                                                  +MGGA_C_MN15_L = 261[source]
                                                                                  -MGGA_C_PKZB = 239[source]
                                                                                  +MGGA_C_PKZB = 239[source]
                                                                                  -MGGA_C_REVTPSS = 241[source]
                                                                                  +MGGA_C_REVTPSS = 241[source]
                                                                                  -MGGA_C_SCAN = 267[source]
                                                                                  +MGGA_C_SCAN = 267[source]
                                                                                  -MGGA_C_TPSS = 231[source]
                                                                                  +MGGA_C_TPSS = 231[source]
                                                                                  -MGGA_C_TPSSLOC = 247[source]
                                                                                  +MGGA_C_TPSSLOC = 247[source]
                                                                                  -MGGA_C_VSXC = 232[source]
                                                                                  +MGGA_C_VSXC = 232[source]
                                                                                  -MGGA_XC_B97M_V = 254[source]
                                                                                  +MGGA_XC_B97M_V = 254[source]
                                                                                  -MGGA_XC_OTPSS_D = 64[source]
                                                                                  +MGGA_XC_OTPSS_D = 64[source]
                                                                                  -MGGA_XC_TPSSLYP1W = 242[source]
                                                                                  +MGGA_XC_TPSSLYP1W = 242[source]
                                                                                  -MGGA_XC_ZLP = 42[source]
                                                                                  +MGGA_XC_ZLP = 42[source]
                                                                                  -MGGA_X_2D_PRHG07 = 210[source]
                                                                                  +MGGA_X_2D_PRHG07 = 210[source]
                                                                                  -MGGA_X_2D_PRHG07_PRP10 = 211[source]
                                                                                  +MGGA_X_2D_PRHG07_PRP10 = 211[source]
                                                                                  -MGGA_X_BJ06 = 207[source]
                                                                                  +MGGA_X_BJ06 = 207[source]
                                                                                  -MGGA_X_BLOC = 244[source]
                                                                                  +MGGA_X_BLOC = 244[source]
                                                                                  -MGGA_X_BR89 = 206[source]
                                                                                  +MGGA_X_BR89 = 206[source]
                                                                                  -MGGA_X_GVT4 = 204[source]
                                                                                  +MGGA_X_GVT4 = 204[source]
                                                                                  -MGGA_X_LTA = 201[source]
                                                                                  +MGGA_X_LTA = 201[source]
                                                                                  -MGGA_X_M05 = 214[source]
                                                                                  +MGGA_X_M05 = 214[source]
                                                                                  -MGGA_X_M05_2X = 215[source]
                                                                                  +MGGA_X_M05_2X = 215[source]
                                                                                  -MGGA_X_M06 = 217[source]
                                                                                  +MGGA_X_M06 = 217[source]
                                                                                  -MGGA_X_M06_2X = 218[source]
                                                                                  +MGGA_X_M06_2X = 218[source]
                                                                                  -MGGA_X_M06_HF = 216[source]
                                                                                  +MGGA_X_M06_HF = 216[source]
                                                                                  -MGGA_X_M06_L = 203[source]
                                                                                  +MGGA_X_M06_L = 203[source]
                                                                                  -MGGA_X_M08_HX = 219[source]
                                                                                  +MGGA_X_M08_HX = 219[source]
                                                                                  -MGGA_X_M08_SO = 220[source]
                                                                                  +MGGA_X_M08_SO = 220[source]
                                                                                  -MGGA_X_M11 = 225[source]
                                                                                  +MGGA_X_M11 = 225[source]
                                                                                  -MGGA_X_M11_L = 226[source]
                                                                                  +MGGA_X_M11_L = 226[source]
                                                                                  -MGGA_X_MBEEF = 249[source]
                                                                                  +MGGA_X_MBEEF = 249[source]
                                                                                  -MGGA_X_MBEEFVDW = 250[source]
                                                                                  +MGGA_X_MBEEFVDW = 250[source]
                                                                                  -MGGA_X_MK00 = 230[source]
                                                                                  +MGGA_X_MK00 = 230[source]
                                                                                  -MGGA_X_MK00B = 243[source]
                                                                                  +MGGA_X_MK00B = 243[source]
                                                                                  -MGGA_X_MN12_L = 227[source]
                                                                                  +MGGA_X_MN12_L = 227[source]
                                                                                  -MGGA_X_MN15_L = 260[source]
                                                                                  +MGGA_X_MN15_L = 260[source]
                                                                                  -MGGA_X_MODTPSS = 245[source]
                                                                                  +MGGA_X_MODTPSS = 245[source]
                                                                                  -MGGA_X_MS0 = 221[source]
                                                                                  +MGGA_X_MS0 = 221[source]
                                                                                  -MGGA_X_MS1 = 222[source]
                                                                                  +MGGA_X_MS1 = 222[source]
                                                                                  -MGGA_X_MS2 = 223[source]
                                                                                  +MGGA_X_MS2 = 223[source]
                                                                                  -MGGA_X_MVS = 257[source]
                                                                                  +MGGA_X_MVS = 257[source]
                                                                                  -MGGA_X_PKZB = 213[source]
                                                                                  +MGGA_X_PKZB = 213[source]
                                                                                  -MGGA_X_REVTPSS = 212[source]
                                                                                  +MGGA_X_REVTPSS = 212[source]
                                                                                  -MGGA_X_RPP09 = 209[source]
                                                                                  +MGGA_X_RPP09 = 209[source]
                                                                                  -MGGA_X_SCAN = 263[source]
                                                                                  +MGGA_X_SCAN = 263[source]
                                                                                  -MGGA_X_TAU_HCTH = 205[source]
                                                                                  +MGGA_X_TAU_HCTH = 205[source]
                                                                                  -MGGA_X_TB09 = 208[source]
                                                                                  +MGGA_X_TB09 = 208[source]
                                                                                  -MGGA_X_TPSS = 202[source]
                                                                                  +MGGA_X_TPSS = 202[source]
                                                                                  -static all_families()[source]
                                                                                  +static all_families()[source]

                                                                                  List of strings with the libxc families. Note that XC_FAMILY if removed from the string e.g. XC_FAMILY_LDA becomes LDA.

                                                                                  -static all_kinds()[source]
                                                                                  +static all_kinds()[source]

                                                                                  List of strings with the libxc kinds. Also in this case, the string is obtained by remove the XC_ prefix. XC_CORRELATION –> CORRELATION.

                                                                                  @@ -6169,80 +6178,80 @@

                                                                                  Submodules
                                                                                  -as_dict() → dict[source]
                                                                                  +as_dict() → dict[source]

                                                                                  Serialize to MSONable dict representation, e.g. to write to disk as JSON.

                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                  +classmethod from_dict(dct: dict) → Self[source]

                                                                                  Deserialize from MSONable dict representation.

                                                                                  -property info_dict[source]
                                                                                  +property info_dict[source]

                                                                                  Dictionary with metadata. see libxc_docs.json.

                                                                                  -property is_c_kind: bool[source]
                                                                                  +property is_c_kind: bool[source]

                                                                                  True if this is a correlation-only functional.

                                                                                  -property is_gga_family: bool[source]
                                                                                  +property is_gga_family: bool[source]

                                                                                  True if this functional belongs to the GGA family.

                                                                                  -property is_hyb_gga_family: bool[source]
                                                                                  +property is_hyb_gga_family: bool[source]

                                                                                  True if this functional belongs to the hybrid + GGA family.

                                                                                  -property is_hyb_mgga_family: bool[source]
                                                                                  +property is_hyb_mgga_family: bool[source]

                                                                                  True if this functional belongs to the hybrid + meta-GGA family.

                                                                                  -property is_k_kind: bool[source]
                                                                                  +property is_k_kind: bool[source]

                                                                                  True if this is a kinetic functional.

                                                                                  -property is_lda_family: bool[source]
                                                                                  +property is_lda_family: bool[source]

                                                                                  True if this functional belongs to the LDA family.

                                                                                  -property is_mgga_family: bool[source]
                                                                                  +property is_mgga_family: bool[source]

                                                                                  True if this functional belongs to the meta-GGA family.

                                                                                  -property is_x_kind: bool[source]
                                                                                  +property is_x_kind: bool[source]

                                                                                  True if this is an exchange-only functional.

                                                                                  -property is_xc_kind: bool[source]
                                                                                  +property is_xc_kind: bool[source]

                                                                                  True if this is a exchange+correlation functional.

                                                                                  -to_json() → str[source]
                                                                                  +to_json() → str[source]

                                                                                  Get a JSON string representation of the LibxcFunc.

                                                                                  @@ -6255,7 +6264,7 @@

                                                                                  Submodules
                                                                                  -class MolecularOrbitals(formula: str)[source]
                                                                                  +class MolecularOrbitals(formula: str)[source]

                                                                                  Bases: object

                                                                                  Represents the character of bands in a solid. The input is a chemical formula, since no structural characteristics are taken into account.

                                                                                  @@ -6276,31 +6285,31 @@

                                                                                  Submodules
                                                                                  -composition[source]
                                                                                  +composition[source]

                                                                                  the composition as a dictionary. Ex: {‘Sr’: 1, ‘Ti’: 1, ‘O’, 3}

                                                                                  -elements[source]
                                                                                  +elements[source]

                                                                                  the dictionary keys for the composition

                                                                                  -elec_neg[source]
                                                                                  +elec_neg[source]

                                                                                  the maximum pairwise electronegativity difference

                                                                                  -aos[source]
                                                                                  +aos[source]

                                                                                  the constituent atomic orbitals for each element as a dictionary

                                                                                  -band_edges[source]
                                                                                  +band_edges[source]

                                                                                  dictionary containing the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and whether the material is predicted to be a metal

                                                                                  @@ -6308,7 +6317,7 @@

                                                                                  Submodules
                                                                                  -aos_as_list() → list[tuple[str, str, float]][source]
                                                                                  +aos_as_list() → list[tuple[str, str, float]][source]

                                                                                  The orbitals energies in eV are represented as [[‘O’, ‘1s’, -18.758245], [‘O’, ‘2s’, -0.871362], [‘O’, ‘2p’, -0.338381]] Data is obtained from @@ -6322,7 +6331,7 @@

                                                                                  Submodules
                                                                                  -max_electronegativity() → float[source]
                                                                                  +max_electronegativity() → float[source]
                                                                                  Returns:

                                                                                  The maximum pairwise electronegativity difference.

                                                                                  @@ -6332,7 +6341,7 @@

                                                                                  Submodules
                                                                                  -obtain_band_edges() → dict[str, Any][source]
                                                                                  +obtain_band_edges() → dict[str, Any][source]

                                                                                  Fill up the atomic orbitals with available electrons.

                                                                                  Returns:
                                                                                  @@ -6349,7 +6358,7 @@

                                                                                  Submodules
                                                                                  -class MagSymmOp(affine_transformation_matrix: ArrayLike, time_reversal: Literal[-1, 1], tol: float = 0.01)[source]
                                                                                  +class MagSymmOp(affine_transformation_matrix: ArrayLike, time_reversal: Literal[-1, 1], tol: float = 0.01)[source]

                                                                                  Bases: SymmOp

                                                                                  Thin wrapper around SymmOp to extend it to support magnetic symmetry by including a time reversal operator. Magnetic symmetry is similar to conventional crystal symmetry, except @@ -6371,20 +6380,20 @@

                                                                                  Submodules
                                                                                  -as_dict() → dict[str, Any][source]
                                                                                  +as_dict() → dict[str, Any][source]

                                                                                  MSONable dict.

                                                                                  -as_xyzt_str() → str[source]
                                                                                  +as_xyzt_str() → str[source]

                                                                                  Get a string of the form ‘x, y, z, +1’, ‘-x, -y, z, -1’, ‘-y+1/2, x+1/2, z+1/2, +1’, etc. Only works for integer rotation matrices.

                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                                                  Parameters:

                                                                                  dct – dict.

                                                                                  @@ -6397,7 +6406,7 @@

                                                                                  Submodules
                                                                                  -static from_rotation_and_translation_and_time_reversal(rotation_matrix: ArrayLike = ((1, 0, 0), (0, 1, 0), (0, 0, 1)), translation_vec: ArrayLike = (0, 0, 0), time_reversal: Literal[-1, 1] = 1, tol: float = 0.1) → MagSymmOp[source]
                                                                                  +static from_rotation_and_translation_and_time_reversal(rotation_matrix: ArrayLike = ((1, 0, 0), (0, 1, 0), (0, 0, 1)), translation_vec: ArrayLike = (0, 0, 0), time_reversal: Literal[-1, 1] = 1, tol: float = 0.1) → MagSymmOp[source]

                                                                                  Create a symmetry operation from a rotation matrix, translation vector and time reversal operator.

                                                                                  @@ -6417,7 +6426,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_symmop(symmop: SymmOp, time_reversal: Literal[-1, 1]) → Self[source]
                                                                                  +classmethod from_symmop(symmop: SymmOp, time_reversal: Literal[-1, 1]) → Self[source]

                                                                                  Initialize a MagSymmOp from a SymmOp and time reversal operator.

                                                                                  Parameters:
                                                                                  @@ -6434,7 +6443,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_xyzt_str(xyzt_str: str) → Self[source]
                                                                                  +classmethod from_xyzt_str(xyzt_str: str) → Self[source]
                                                                                  Parameters:

                                                                                  xyzt_str (str) – of the form ‘x, y, z, +1’, ‘-x, -y, z, -1’, @@ -6448,7 +6457,7 @@

                                                                                  Submodules
                                                                                  -operate_magmom(magmom: Magmom) → Magmom[source]
                                                                                  +operate_magmom(magmom: Magmom) → Magmom[source]

                                                                                  Apply time reversal operator on the magnetic moment. Note that magnetic moments transform as axial vectors, not polar vectors.

                                                                                  See ‘Symmetry and magnetic structures’, Rodríguez-Carvajal and @@ -6470,14 +6479,14 @@

                                                                                  Submodules
                                                                                  -class SymmOp(affine_transformation_matrix: ArrayLike, tol: float = 0.01)[source]
                                                                                  +class SymmOp(affine_transformation_matrix: ArrayLike, tol: float = 0.01)[source]

                                                                                  Bases: MSONable

                                                                                  A symmetry operation in Cartesian space. Consists of a rotation plus a translation. Implementation is as an affine transformation matrix of rank 4 for efficiency. Read: https://wikipedia.org/wiki/Affine_transformation.

                                                                                  -affine_matrix[source]
                                                                                  +affine_matrix[source]

                                                                                  A 4x4 array representing the symmetry operation.

                                                                                  Type:
                                                                                  @@ -6504,7 +6513,7 @@

                                                                                  Submodules
                                                                                  -apply_rotation_only(vector: ArrayLike) → np.ndarray[source]
                                                                                  +apply_rotation_only(vector: ArrayLike) → np.ndarray[source]

                                                                                  Vectors should only be operated by the rotation matrix and not the translation vector.

                                                                                  @@ -6516,7 +6525,7 @@

                                                                                  Submodules +are_symmetrically_related(point_a: ArrayLike, point_b: ArrayLike, tol: float = 0.001) → bool[source]

                                                                                  Check if two points are symmetrically related.

                                                                                  Parameters:
                                                                                  @@ -6537,7 +6546,7 @@

                                                                                  Submodules +are_symmetrically_related_vectors(from_a: ArrayLike, to_a: ArrayLike, r_a: ArrayLike, from_b: ArrayLike, to_b: ArrayLike, r_b: ArrayLike, tol: float = 0.001) → tuple[bool, bool][source]

                                                                                  Check if two vectors, or rather two vectors that connect two points each are symmetrically related. r_a and r_b give the change of unit cells. Two vectors are also considered symmetrically equivalent if starting @@ -6570,20 +6579,20 @@

                                                                                  Submodules
                                                                                  -as_dict() → dict[str, Any][source]
                                                                                  +as_dict() → dict[str, Any][source]

                                                                                  MSONable dict.

                                                                                  -as_xyz_str() → str[source]
                                                                                  +as_xyz_str() → str[source]

                                                                                  Get a string of the form ‘x, y, z’, ‘-x, -y, z’, ‘-y+1/2, x+1/2, z+1/2’, etc. Only works for integer rotation matrices.

                                                                                  -static from_axis_angle_and_translation(axis: ArrayLike, angle: float, angle_in_radians: bool = False, translation_vec: ArrayLike = (0, 0, 0)) → SymmOp[source]
                                                                                  +static from_axis_angle_and_translation(axis: ArrayLike, angle: float, angle_in_radians: bool = False, translation_vec: ArrayLike = (0, 0, 0)) → SymmOp[source]

                                                                                  Generate a SymmOp for a rotation about a given axis plus translation.

                                                                                  Parameters:
                                                                                  @@ -6604,7 +6613,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                                                  Parameters:

                                                                                  dct – dict.

                                                                                  @@ -6617,7 +6626,7 @@

                                                                                  Submodules
                                                                                  -static from_origin_axis_angle(origin: ArrayLike, axis: ArrayLike, angle: float, angle_in_radians: bool = False) → SymmOp[source]
                                                                                  +static from_origin_axis_angle(origin: ArrayLike, axis: ArrayLike, angle: float, angle_in_radians: bool = False) → SymmOp[source]

                                                                                  Generate a SymmOp for a rotation about a given axis through an origin.

                                                                                  @@ -6639,7 +6648,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_rotation_and_translation(rotation_matrix: ArrayLike = ((1, 0, 0), (0, 1, 0), (0, 0, 1)), translation_vec: ArrayLike = (0, 0, 0), tol: float = 0.1) → Self[source]
                                                                                  +classmethod from_rotation_and_translation(rotation_matrix: ArrayLike = ((1, 0, 0), (0, 1, 0), (0, 0, 1)), translation_vec: ArrayLike = (0, 0, 0), tol: float = 0.1) → Self[source]

                                                                                  Create a symmetry operation from a rotation matrix and a translation vector.

                                                                                  @@ -6658,7 +6667,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_xyz_str(xyz_str: str) → Self[source]
                                                                                  +classmethod from_xyz_str(xyz_str: str) → Self[source]
                                                                                  Parameters:

                                                                                  xyz_str – string of the form ‘x, y, z’, ‘-x, -y, z’, ‘-2y+1/2, 3x+1/2, z-y+1/2’, etc.

                                                                                  @@ -6671,13 +6680,13 @@

                                                                                  Submodules
                                                                                  -property inverse: Self[source]
                                                                                  +property inverse: Self[source]

                                                                                  Inverse of transformation.

                                                                                  -static inversion(origin: ArrayLike = (0, 0, 0)) → SymmOp[source]
                                                                                  +static inversion(origin: ArrayLike = (0, 0, 0)) → SymmOp[source]

                                                                                  Inversion symmetry operation about axis.

                                                                                  Parameters:
                                                                                  @@ -6692,7 +6701,7 @@

                                                                                  Submodules
                                                                                  -operate(point: ArrayLike) → np.ndarray[source]
                                                                                  +operate(point: ArrayLike) → np.ndarray[source]

                                                                                  Apply the operation on a point.

                                                                                  Parameters:
                                                                                  @@ -6706,7 +6715,7 @@

                                                                                  Submodules
                                                                                  -operate_multi(points: ArrayLike) → np.ndarray[source]
                                                                                  +operate_multi(points: ArrayLike) → np.ndarray[source]

                                                                                  Apply the operation on a list of points.

                                                                                  Parameters:
                                                                                  @@ -6720,7 +6729,7 @@

                                                                                  Submodules
                                                                                  -static reflection(normal: ArrayLike, origin: ArrayLike = (0, 0, 0)) → SymmOp[source]
                                                                                  +static reflection(normal: ArrayLike, origin: ArrayLike = (0, 0, 0)) → SymmOp[source]

                                                                                  Get reflection symmetry operation.

                                                                                  Parameters:
                                                                                  @@ -6739,13 +6748,13 @@

                                                                                  Submodules
                                                                                  -property rotation_matrix: ndarray[source]
                                                                                  +property rotation_matrix: ndarray[source]

                                                                                  A 3x3 numpy.array representing the rotation matrix.

                                                                                  -static rotoreflection(axis: ArrayLike, angle: float, origin: ArrayLike = (0, 0, 0)) → SymmOp[source]
                                                                                  +static rotoreflection(axis: ArrayLike, angle: float, origin: ArrayLike = (0, 0, 0)) → SymmOp[source]

                                                                                  Get a roto-reflection symmetry operation.

                                                                                  Parameters:
                                                                                  @@ -6764,7 +6773,7 @@

                                                                                  Submodules
                                                                                  -transform_tensor(tensor: ndarray) → ndarray[source]
                                                                                  +transform_tensor(tensor: ndarray) → ndarray[source]

                                                                                  Apply rotation portion to a tensor. Note that tensor has to be in full form, not the Voigt form.

                                                                                  @@ -6779,7 +6788,7 @@

                                                                                  Submodules
                                                                                  -property translation_vector: ndarray[source]
                                                                                  +property translation_vector: ndarray[source]

                                                                                  A rank 1 numpy.array of dim 3 representing the translation vector.

                                                                                  @@ -6791,7 +6800,7 @@

                                                                                  Submodules
                                                                                  -class DummySpecie(symbol: str = 'X', oxidation_state: float | None = 0, spin: float | None = None)[source]
                                                                                  +class DummySpecie(symbol: str = 'X', oxidation_state: float | None = 0, spin: float | None = None)[source]

                                                                                  Bases: DummySpecies

                                                                                  This maps the historical grammatically inaccurate DummySpecie to DummySpecies to maintain backwards compatibility.

                                                                                  @@ -6814,14 +6823,14 @@

                                                                                  Submodules
                                                                                  -class DummySpecies(symbol: str = 'X', oxidation_state: float | None = 0, spin: float | None = None)[source]
                                                                                  +class DummySpecies(symbol: str = 'X', oxidation_state: float | None = 0, spin: float | None = None)[source]

                                                                                  Bases: Species

                                                                                  A special specie for representing non-traditional elements or species. For example, representation of vacancies (charged or otherwise), or special sites, etc.

                                                                                  -oxi_state[source]
                                                                                  +oxi_state[source]

                                                                                  Oxidation state associated with Species.

                                                                                  Type:
                                                                                  @@ -6832,7 +6841,7 @@

                                                                                  Submodules
                                                                                  -Z[source]
                                                                                  +Z[source]

                                                                                  DummySpecies is always assigned an atomic number equal to the hash number of the symbol. Obviously, it makes no sense whatsoever to use the atomic number of a Dummy specie for anything scientific. The purpose @@ -6847,7 +6856,7 @@

                                                                                  Submodules
                                                                                  -A[source]
                                                                                  +A[source]

                                                                                  Just as for Z, to get a DummySpecies to behave like an Element, it needs atomic mass number A (arbitrarily set to twice Z).

                                                                                  @@ -6859,7 +6868,7 @@

                                                                                  Submodules
                                                                                  -X[source]
                                                                                  +X[source]

                                                                                  DummySpecies is always assigned a Pauling electronegativity of 0.

                                                                                  Type:
                                                                                  @@ -6885,7 +6894,7 @@

                                                                                  Submodules
                                                                                  -property A: int | None[source]
                                                                                  +property A: int | None[source]

                                                                                  Atomic mass number of a DummySpecies.

                                                                                  To behave like an ElementBase object (from which Species inherits), DummySpecies needs an atomic mass number. Consistent with the @@ -6894,14 +6903,14 @@

                                                                                  Submodules
                                                                                  -property X: float[source]
                                                                                  +property X: float[source]

                                                                                  DummySpecies is always assigned a Pauling electronegativity of 0. The effect of this is that DummySpecies are always sorted in front of actual Species.

                                                                                  -property Z: int[source]
                                                                                  +property Z: int[source]

                                                                                  Proton number of DummySpecies.

                                                                                  DummySpecies is always assigned an atomic number equal to the hash of the symbol. This is necessary for the DummySpecies object to behave like @@ -6910,13 +6919,13 @@

                                                                                  Submodules
                                                                                  -as_dict() → dict[str, Any][source]
                                                                                  +as_dict() → dict[str, Any][source]

                                                                                  MSONable dict representation.

                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                                                  Parameters:

                                                                                  dct (dict) – Dict representation.

                                                                                  @@ -6929,7 +6938,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_str(species_string: str) → Self[source]
                                                                                  +classmethod from_str(species_string: str) → Self[source]

                                                                                  Get a Dummy from a string representation.

                                                                                  Parameters:
                                                                                  @@ -6947,13 +6956,13 @@

                                                                                  Submodules
                                                                                  -property oxi_state: float | None[source]
                                                                                  +property oxi_state: float | None[source]

                                                                                  Oxidation state associated with DummySpecies.

                                                                                  -property symbol: str[source]
                                                                                  +property symbol: str[source]

                                                                                  Symbol for DummySpecies.

                                                                                  @@ -6961,7 +6970,7 @@

                                                                                  Submodules
                                                                                  -class Element(value, names=<not given>, *values, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                                  +class Element(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                                  Bases: ElementBase

                                                                                  Enum representing an element in the periodic table.

                                                                                  Basic immutable element object with all relevant properties.

                                                                                  @@ -6976,7 +6985,7 @@

                                                                                  Submodules
                                                                                  -Z[source]
                                                                                  +Z[source]

                                                                                  Atomic number.

                                                                                  Type:
                                                                                  @@ -6987,7 +6996,7 @@

                                                                                  Submodules
                                                                                  -symbol[source]
                                                                                  +symbol[source]

                                                                                  Element symbol.

                                                                                  Type:
                                                                                  @@ -6998,7 +7007,7 @@

                                                                                  Submodules
                                                                                  -long_name[source]
                                                                                  +long_name[source]

                                                                                  Long name for element. e.g. “Hydrogen”.

                                                                                  Type:
                                                                                  @@ -7009,7 +7018,7 @@

                                                                                  Submodules
                                                                                  -A[source]
                                                                                  +A[source]

                                                                                  Atomic mass number (number of protons plus neutrons).

                                                                                  Type:
                                                                                  @@ -7020,7 +7029,7 @@

                                                                                  Submodules
                                                                                  -atomic_radius_calculated[source]
                                                                                  +atomic_radius_calculated[source]

                                                                                  Calculated atomic radius for the element. This is the empirical value. Data is obtained from https://wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page).

                                                                                  @@ -7032,7 +7041,7 @@

                                                                                  Submodules
                                                                                  -van_der_waals_radius[source]
                                                                                  +van_der_waals_radius[source]

                                                                                  Van der Waals radius for the element. This is the empirical value determined from critical reviews of X-ray diffraction, gas kinetic collision cross-section, and other experimental data by Bondi and later workers. The uncertainty in these values is on the order of 0.1 Å. @@ -7047,7 +7056,7 @@

                                                                                  Submodules
                                                                                  -mendeleev_no[source]
                                                                                  +mendeleev_no[source]

                                                                                  Mendeleev number from definition given by Pettifor, D. G. (1984). A chemical scale for crystal-structure maps. Solid State Communications, 51 (1), 31-34.

                                                                                  @@ -7059,7 +7068,7 @@

                                                                                  Submodules
                                                                                  -electrical_resistivity[source]
                                                                                  +electrical_resistivity[source]

                                                                                  Electrical resistivity.

                                                                                  Type:
                                                                                  @@ -7070,7 +7079,7 @@

                                                                                  Submodules
                                                                                  -velocity_of_sound[source]
                                                                                  +velocity_of_sound[source]

                                                                                  Velocity of sound.

                                                                                  Type:
                                                                                  @@ -7081,7 +7090,7 @@

                                                                                  Submodules
                                                                                  -reflectivity[source]
                                                                                  +reflectivity[source]

                                                                                  Reflectivity.

                                                                                  Type:
                                                                                  @@ -7092,7 +7101,7 @@

                                                                                  Submodules
                                                                                  -refractive_index[source]
                                                                                  +refractive_index[source]

                                                                                  Refractive index.

                                                                                  Type:
                                                                                  @@ -7103,7 +7112,7 @@

                                                                                  Submodules
                                                                                  -poissons_ratio[source]
                                                                                  +poissons_ratio[source]

                                                                                  Poisson’s ratio.

                                                                                  Type:
                                                                                  @@ -7114,7 +7123,7 @@

                                                                                  Submodules
                                                                                  -molar_volume[source]
                                                                                  +molar_volume[source]

                                                                                  Molar volume.

                                                                                  Type:
                                                                                  @@ -7125,7 +7134,7 @@

                                                                                  Submodules
                                                                                  -electronic_structure[source]
                                                                                  +electronic_structure[source]

                                                                                  Electronic structure. e.g. The electronic structure for Fe is represented as [Ar].3d6.4s2.

                                                                                  @@ -7137,7 +7146,7 @@

                                                                                  Submodules
                                                                                  -atomic_orbitals[source]
                                                                                  +atomic_orbitals[source]

                                                                                  Atomic Orbitals. Energy of the atomic orbitals as a dict. e.g. The orbitals energies in Hartree are represented as {‘1s’: -1.0, ‘2s’: -0.1}. Data is obtained from https://www.nist.gov/pml/data/atomic-reference-data-electronic-structure-calculations. @@ -7151,7 +7160,7 @@

                                                                                  Submodules
                                                                                  -atomic_orbitals_eV[source]
                                                                                  +atomic_orbitals_eV[source]

                                                                                  Atomic Orbitals. Same as atomic_orbitals but energies are in eV.

                                                                                  Type:
                                                                                  @@ -7162,7 +7171,7 @@

                                                                                  Submodules
                                                                                  -thermal_conductivity[source]
                                                                                  +thermal_conductivity[source]

                                                                                  Thermal conductivity.

                                                                                  Type:
                                                                                  @@ -7173,7 +7182,7 @@

                                                                                  Submodules
                                                                                  -boiling_point[source]
                                                                                  +boiling_point[source]

                                                                                  Boiling point.

                                                                                  Type:
                                                                                  @@ -7184,7 +7193,7 @@

                                                                                  Submodules
                                                                                  -melting_point[source]
                                                                                  +melting_point[source]

                                                                                  Melting point.

                                                                                  Type:
                                                                                  @@ -7195,7 +7204,7 @@

                                                                                  Submodules
                                                                                  -critical_temperature[source]
                                                                                  +critical_temperature[source]

                                                                                  Critical temperature.

                                                                                  Type:
                                                                                  @@ -7206,7 +7215,7 @@

                                                                                  Submodules
                                                                                  -superconduction_temperature[source]
                                                                                  +superconduction_temperature[source]

                                                                                  Superconduction temperature.

                                                                                  Type:
                                                                                  @@ -7217,7 +7226,7 @@

                                                                                  Submodules
                                                                                  -liquid_range[source]
                                                                                  +liquid_range[source]

                                                                                  Liquid range.

                                                                                  Type:
                                                                                  @@ -7228,7 +7237,7 @@

                                                                                  Submodules
                                                                                  -bulk_modulus[source]
                                                                                  +bulk_modulus[source]

                                                                                  Bulk modulus.

                                                                                  Type:
                                                                                  @@ -7239,7 +7248,7 @@

                                                                                  Submodules
                                                                                  -youngs_modulus[source]
                                                                                  +youngs_modulus[source]

                                                                                  Young’s modulus.

                                                                                  Type:
                                                                                  @@ -7250,7 +7259,7 @@

                                                                                  Submodules
                                                                                  -brinell_hardness[source]
                                                                                  +brinell_hardness[source]

                                                                                  Brinell hardness.

                                                                                  Type:
                                                                                  @@ -7261,7 +7270,7 @@

                                                                                  Submodules
                                                                                  -rigidity_modulus[source]
                                                                                  +rigidity_modulus[source]

                                                                                  Rigidity modulus.

                                                                                  Type:
                                                                                  @@ -7272,7 +7281,7 @@

                                                                                  Submodules
                                                                                  -mineral_hardness[source]
                                                                                  +mineral_hardness[source]

                                                                                  Mineral hardness.

                                                                                  Type:
                                                                                  @@ -7283,7 +7292,7 @@

                                                                                  Submodules
                                                                                  -vickers_hardness[source]
                                                                                  +vickers_hardness[source]

                                                                                  Vicker’s hardness.

                                                                                  Type:
                                                                                  @@ -7294,7 +7303,7 @@

                                                                                  Submodules
                                                                                  -density_of_solid[source]
                                                                                  +density_of_solid[source]

                                                                                  Density of solid phase.

                                                                                  Type:
                                                                                  @@ -7305,7 +7314,7 @@

                                                                                  Submodules
                                                                                  -coefficient_of_linear_thermal_expansion[source]
                                                                                  +coefficient_of_linear_thermal_expansion[source]

                                                                                  Coefficient of linear thermal expansion.

                                                                                  Type:
                                                                                  @@ -7316,7 +7325,7 @@

                                                                                  Submodules
                                                                                  -ground_level[source]
                                                                                  +ground_level[source]

                                                                                  Ground level for element.

                                                                                  Type:
                                                                                  @@ -7327,7 +7336,7 @@

                                                                                  Submodules
                                                                                  -ionization_energies[source]
                                                                                  +ionization_energies[source]

                                                                                  List of ionization energies. First value is the first ionization energy, second is the second ionization energy, etc. Note that this is zero-based indexing! So Element.ionization_energies[0] refer to the 1st ionization energy. Values are from the NIST Atomic @@ -7341,609 +7350,609 @@

                                                                                  Submodules
                                                                                  -Ac = 'Ac'[source]
                                                                                  +Ac = 'Ac'[source]

                                                                                  -Ag = 'Ag'[source]
                                                                                  +Ag = 'Ag'[source]
                                                                                  -Al = 'Al'[source]
                                                                                  +Al = 'Al'[source]
                                                                                  -Am = 'Am'[source]
                                                                                  +Am = 'Am'[source]
                                                                                  -Ar = 'Ar'[source]
                                                                                  +Ar = 'Ar'[source]
                                                                                  -As = 'As'[source]
                                                                                  +As = 'As'[source]
                                                                                  -At = 'At'[source]
                                                                                  +At = 'At'[source]
                                                                                  -Au = 'Au'[source]
                                                                                  +Au = 'Au'[source]
                                                                                  -B = 'B'[source]
                                                                                  +B = 'B'[source]
                                                                                  -Ba = 'Ba'[source]
                                                                                  +Ba = 'Ba'[source]
                                                                                  -Be = 'Be'[source]
                                                                                  +Be = 'Be'[source]
                                                                                  -Bh = 'Bh'[source]
                                                                                  +Bh = 'Bh'[source]
                                                                                  -Bi = 'Bi'[source]
                                                                                  +Bi = 'Bi'[source]
                                                                                  -Bk = 'Bk'[source]
                                                                                  +Bk = 'Bk'[source]
                                                                                  -Br = 'Br'[source]
                                                                                  +Br = 'Br'[source]
                                                                                  -C = 'C'[source]
                                                                                  +C = 'C'[source]
                                                                                  -Ca = 'Ca'[source]
                                                                                  +Ca = 'Ca'[source]
                                                                                  -Cd = 'Cd'[source]
                                                                                  +Cd = 'Cd'[source]
                                                                                  -Ce = 'Ce'[source]
                                                                                  +Ce = 'Ce'[source]
                                                                                  -Cf = 'Cf'[source]
                                                                                  +Cf = 'Cf'[source]
                                                                                  -Cl = 'Cl'[source]
                                                                                  +Cl = 'Cl'[source]
                                                                                  -Cm = 'Cm'[source]
                                                                                  +Cm = 'Cm'[source]
                                                                                  -Cn = 'Cn'[source]
                                                                                  +Cn = 'Cn'[source]
                                                                                  -Co = 'Co'[source]
                                                                                  +Co = 'Co'[source]
                                                                                  -Cr = 'Cr'[source]
                                                                                  +Cr = 'Cr'[source]
                                                                                  -Cs = 'Cs'[source]
                                                                                  +Cs = 'Cs'[source]
                                                                                  -Cu = 'Cu'[source]
                                                                                  +Cu = 'Cu'[source]
                                                                                  -D = 'D'[source]
                                                                                  +D = 'D'[source]
                                                                                  -Db = 'Db'[source]
                                                                                  +Db = 'Db'[source]
                                                                                  -Ds = 'Ds'[source]
                                                                                  +Ds = 'Ds'[source]
                                                                                  -Dy = 'Dy'[source]
                                                                                  +Dy = 'Dy'[source]
                                                                                  -Er = 'Er'[source]
                                                                                  +Er = 'Er'[source]
                                                                                  -Es = 'Es'[source]
                                                                                  +Es = 'Es'[source]
                                                                                  -Eu = 'Eu'[source]
                                                                                  +Eu = 'Eu'[source]
                                                                                  -F = 'F'[source]
                                                                                  +F = 'F'[source]
                                                                                  -Fe = 'Fe'[source]
                                                                                  +Fe = 'Fe'[source]
                                                                                  -Fl = 'Fl'[source]
                                                                                  +Fl = 'Fl'[source]
                                                                                  -Fm = 'Fm'[source]
                                                                                  +Fm = 'Fm'[source]
                                                                                  -Fr = 'Fr'[source]
                                                                                  +Fr = 'Fr'[source]
                                                                                  -Ga = 'Ga'[source]
                                                                                  +Ga = 'Ga'[source]
                                                                                  -Gd = 'Gd'[source]
                                                                                  +Gd = 'Gd'[source]
                                                                                  -Ge = 'Ge'[source]
                                                                                  +Ge = 'Ge'[source]
                                                                                  -H = 'H'[source]
                                                                                  +H = 'H'[source]
                                                                                  -He = 'He'[source]
                                                                                  +He = 'He'[source]
                                                                                  -Hf = 'Hf'[source]
                                                                                  +Hf = 'Hf'[source]
                                                                                  -Hg = 'Hg'[source]
                                                                                  +Hg = 'Hg'[source]
                                                                                  -Ho = 'Ho'[source]
                                                                                  +Ho = 'Ho'[source]
                                                                                  -Hs = 'Hs'[source]
                                                                                  +Hs = 'Hs'[source]
                                                                                  -I = 'I'[source]
                                                                                  +I = 'I'[source]
                                                                                  -In = 'In'[source]
                                                                                  +In = 'In'[source]
                                                                                  -Ir = 'Ir'[source]
                                                                                  +Ir = 'Ir'[source]
                                                                                  -K = 'K'[source]
                                                                                  +K = 'K'[source]
                                                                                  -Kr = 'Kr'[source]
                                                                                  +Kr = 'Kr'[source]
                                                                                  -La = 'La'[source]
                                                                                  +La = 'La'[source]
                                                                                  -Li = 'Li'[source]
                                                                                  +Li = 'Li'[source]
                                                                                  -Lr = 'Lr'[source]
                                                                                  +Lr = 'Lr'[source]
                                                                                  -Lu = 'Lu'[source]
                                                                                  +Lu = 'Lu'[source]
                                                                                  -Lv = 'Lv'[source]
                                                                                  +Lv = 'Lv'[source]
                                                                                  -Mc = 'Mc'[source]
                                                                                  +Mc = 'Mc'[source]
                                                                                  -Md = 'Md'[source]
                                                                                  +Md = 'Md'[source]
                                                                                  -Mg = 'Mg'[source]
                                                                                  +Mg = 'Mg'[source]
                                                                                  -Mn = 'Mn'[source]
                                                                                  +Mn = 'Mn'[source]
                                                                                  -Mo = 'Mo'[source]
                                                                                  +Mo = 'Mo'[source]
                                                                                  -Mt = 'Mt'[source]
                                                                                  +Mt = 'Mt'[source]
                                                                                  -N = 'N'[source]
                                                                                  +N = 'N'[source]
                                                                                  -Na = 'Na'[source]
                                                                                  +Na = 'Na'[source]
                                                                                  -Nb = 'Nb'[source]
                                                                                  +Nb = 'Nb'[source]
                                                                                  -Nd = 'Nd'[source]
                                                                                  +Nd = 'Nd'[source]
                                                                                  -Ne = 'Ne'[source]
                                                                                  +Ne = 'Ne'[source]
                                                                                  -Nh = 'Nh'[source]
                                                                                  +Nh = 'Nh'[source]
                                                                                  -Ni = 'Ni'[source]
                                                                                  +Ni = 'Ni'[source]
                                                                                  -No = 'No'[source]
                                                                                  +No = 'No'[source]
                                                                                  -Np = 'Np'[source]
                                                                                  +Np = 'Np'[source]
                                                                                  -O = 'O'[source]
                                                                                  +O = 'O'[source]
                                                                                  -Og = 'Og'[source]
                                                                                  +Og = 'Og'[source]
                                                                                  -Os = 'Os'[source]
                                                                                  +Os = 'Os'[source]
                                                                                  -P = 'P'[source]
                                                                                  +P = 'P'[source]
                                                                                  -Pa = 'Pa'[source]
                                                                                  +Pa = 'Pa'[source]
                                                                                  -Pb = 'Pb'[source]
                                                                                  +Pb = 'Pb'[source]
                                                                                  -Pd = 'Pd'[source]
                                                                                  +Pd = 'Pd'[source]
                                                                                  -Pm = 'Pm'[source]
                                                                                  +Pm = 'Pm'[source]
                                                                                  -Po = 'Po'[source]
                                                                                  +Po = 'Po'[source]
                                                                                  -Pr = 'Pr'[source]
                                                                                  +Pr = 'Pr'[source]
                                                                                  -Pt = 'Pt'[source]
                                                                                  +Pt = 'Pt'[source]
                                                                                  -Pu = 'Pu'[source]
                                                                                  +Pu = 'Pu'[source]
                                                                                  -Ra = 'Ra'[source]
                                                                                  +Ra = 'Ra'[source]
                                                                                  -Rb = 'Rb'[source]
                                                                                  +Rb = 'Rb'[source]
                                                                                  -Re = 'Re'[source]
                                                                                  +Re = 'Re'[source]
                                                                                  -Rf = 'Rf'[source]
                                                                                  +Rf = 'Rf'[source]
                                                                                  -Rg = 'Rg'[source]
                                                                                  +Rg = 'Rg'[source]
                                                                                  -Rh = 'Rh'[source]
                                                                                  +Rh = 'Rh'[source]
                                                                                  -Rn = 'Rn'[source]
                                                                                  +Rn = 'Rn'[source]
                                                                                  -Ru = 'Ru'[source]
                                                                                  +Ru = 'Ru'[source]
                                                                                  -S = 'S'[source]
                                                                                  +S = 'S'[source]
                                                                                  -Sb = 'Sb'[source]
                                                                                  +Sb = 'Sb'[source]
                                                                                  -Sc = 'Sc'[source]
                                                                                  +Sc = 'Sc'[source]
                                                                                  -Se = 'Se'[source]
                                                                                  +Se = 'Se'[source]
                                                                                  -Sg = 'Sg'[source]
                                                                                  +Sg = 'Sg'[source]
                                                                                  -Si = 'Si'[source]
                                                                                  +Si = 'Si'[source]
                                                                                  -Sm = 'Sm'[source]
                                                                                  +Sm = 'Sm'[source]
                                                                                  -Sn = 'Sn'[source]
                                                                                  +Sn = 'Sn'[source]
                                                                                  -Sr = 'Sr'[source]
                                                                                  +Sr = 'Sr'[source]
                                                                                  -T = 'T'[source]
                                                                                  +T = 'T'[source]
                                                                                  -Ta = 'Ta'[source]
                                                                                  +Ta = 'Ta'[source]
                                                                                  -Tb = 'Tb'[source]
                                                                                  +Tb = 'Tb'[source]
                                                                                  -Tc = 'Tc'[source]
                                                                                  +Tc = 'Tc'[source]
                                                                                  -Te = 'Te'[source]
                                                                                  +Te = 'Te'[source]
                                                                                  -Th = 'Th'[source]
                                                                                  +Th = 'Th'[source]
                                                                                  -Ti = 'Ti'[source]
                                                                                  +Ti = 'Ti'[source]
                                                                                  -Tl = 'Tl'[source]
                                                                                  +Tl = 'Tl'[source]
                                                                                  -Tm = 'Tm'[source]
                                                                                  +Tm = 'Tm'[source]
                                                                                  -Ts = 'Ts'[source]
                                                                                  +Ts = 'Ts'[source]
                                                                                  -U = 'U'[source]
                                                                                  +U = 'U'[source]
                                                                                  -V = 'V'[source]
                                                                                  +V = 'V'[source]
                                                                                  -W = 'W'[source]
                                                                                  +W = 'W'[source]
                                                                                  -Xe = 'Xe'[source]
                                                                                  +Xe = 'Xe'[source]
                                                                                  -Y = 'Y'[source]
                                                                                  +Y = 'Y'[source]
                                                                                  -Yb = 'Yb'[source]
                                                                                  +Yb = 'Yb'[source]
                                                                                  -Zn = 'Zn'[source]
                                                                                  +Zn = 'Zn'[source]
                                                                                  -Zr = 'Zr'[source]
                                                                                  +Zr = 'Zr'[source]

                                                                                  -class ElementBase(value, names=<not given>, *values, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                                  +class ElementBase(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                                  Bases: Enum

                                                                                  Element class defined without any enum values so it can be subclassed.

                                                                                  This class is needed to get nested (as|from)_dict to work properly. All emmet classes that had @@ -7962,7 +7971,7 @@

                                                                                  Submodules
                                                                                  -Z[source]
                                                                                  +Z[source]

                                                                                  Atomic number.

                                                                                  Type:
                                                                                  @@ -7973,7 +7982,7 @@

                                                                                  Submodules
                                                                                  -symbol[source]
                                                                                  +symbol[source]

                                                                                  Element symbol.

                                                                                  Type:
                                                                                  @@ -7984,7 +7993,7 @@

                                                                                  Submodules
                                                                                  -long_name[source]
                                                                                  +long_name[source]

                                                                                  Long name for element. e.g. “Hydrogen”.

                                                                                  Type:
                                                                                  @@ -7995,7 +8004,7 @@

                                                                                  Submodules
                                                                                  -A[source]
                                                                                  +A[source]

                                                                                  Atomic mass number (number of protons plus neutrons).

                                                                                  Type:
                                                                                  @@ -8006,7 +8015,7 @@

                                                                                  Submodules
                                                                                  -atomic_radius_calculated[source]
                                                                                  +atomic_radius_calculated[source]

                                                                                  Calculated atomic radius for the element. This is the empirical value. Data is obtained from https://wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page).

                                                                                  @@ -8018,7 +8027,7 @@

                                                                                  Submodules
                                                                                  -van_der_waals_radius[source]
                                                                                  +van_der_waals_radius[source]

                                                                                  Van der Waals radius for the element. This is the empirical value determined from critical reviews of X-ray diffraction, gas kinetic collision cross-section, and other experimental data by Bondi and later workers. The uncertainty in these values is on the order of 0.1 Å. @@ -8033,7 +8042,7 @@

                                                                                  Submodules
                                                                                  -mendeleev_no[source]
                                                                                  +mendeleev_no[source]

                                                                                  Mendeleev number from definition given by Pettifor, D. G. (1984). A chemical scale for crystal-structure maps. Solid State Communications, 51 (1), 31-34.

                                                                                  @@ -8045,7 +8054,7 @@

                                                                                  Submodules
                                                                                  -electrical_resistivity[source]
                                                                                  +electrical_resistivity[source]

                                                                                  Electrical resistivity.

                                                                                  Type:
                                                                                  @@ -8056,7 +8065,7 @@

                                                                                  Submodules
                                                                                  -velocity_of_sound[source]
                                                                                  +velocity_of_sound[source]

                                                                                  Velocity of sound.

                                                                                  Type:
                                                                                  @@ -8067,7 +8076,7 @@

                                                                                  Submodules
                                                                                  -reflectivity[source]
                                                                                  +reflectivity[source]

                                                                                  Reflectivity.

                                                                                  Type:
                                                                                  @@ -8078,7 +8087,7 @@

                                                                                  Submodules
                                                                                  -refractive_index[source]
                                                                                  +refractive_index[source]

                                                                                  Refractive index.

                                                                                  Type:
                                                                                  @@ -8089,7 +8098,7 @@

                                                                                  Submodules
                                                                                  -poissons_ratio[source]
                                                                                  +poissons_ratio[source]

                                                                                  Poisson’s ratio.

                                                                                  Type:
                                                                                  @@ -8100,7 +8109,7 @@

                                                                                  Submodules
                                                                                  -molar_volume[source]
                                                                                  +molar_volume[source]

                                                                                  Molar volume.

                                                                                  Type:
                                                                                  @@ -8111,7 +8120,7 @@

                                                                                  Submodules
                                                                                  -electronic_structure[source]
                                                                                  +electronic_structure[source]

                                                                                  Electronic structure. e.g. The electronic structure for Fe is represented as [Ar].3d6.4s2.

                                                                                  @@ -8123,7 +8132,7 @@

                                                                                  Submodules
                                                                                  -atomic_orbitals[source]
                                                                                  +atomic_orbitals[source]

                                                                                  Atomic Orbitals. Energy of the atomic orbitals as a dict. e.g. The orbitals energies in Hartree are represented as {‘1s’: -1.0, ‘2s’: -0.1}. Data is obtained from https://www.nist.gov/pml/data/atomic-reference-data-electronic-structure-calculations. @@ -8137,7 +8146,7 @@

                                                                                  Submodules
                                                                                  -atomic_orbitals_eV[source]
                                                                                  +atomic_orbitals_eV[source]

                                                                                  Atomic Orbitals. Same as atomic_orbitals but energies are in eV.

                                                                                  Type:
                                                                                  @@ -8148,7 +8157,7 @@

                                                                                  Submodules
                                                                                  -thermal_conductivity[source]
                                                                                  +thermal_conductivity[source]

                                                                                  Thermal conductivity.

                                                                                  Type:
                                                                                  @@ -8159,7 +8168,7 @@

                                                                                  Submodules
                                                                                  -boiling_point[source]
                                                                                  +boiling_point[source]

                                                                                  Boiling point.

                                                                                  Type:
                                                                                  @@ -8170,7 +8179,7 @@

                                                                                  Submodules
                                                                                  -melting_point[source]
                                                                                  +melting_point[source]

                                                                                  Melting point.

                                                                                  Type:
                                                                                  @@ -8181,7 +8190,7 @@

                                                                                  Submodules
                                                                                  -critical_temperature[source]
                                                                                  +critical_temperature[source]

                                                                                  Critical temperature.

                                                                                  Type:
                                                                                  @@ -8192,7 +8201,7 @@

                                                                                  Submodules
                                                                                  -superconduction_temperature[source]
                                                                                  +superconduction_temperature[source]

                                                                                  Superconduction temperature.

                                                                                  Type:
                                                                                  @@ -8203,7 +8212,7 @@

                                                                                  Submodules
                                                                                  -liquid_range[source]
                                                                                  +liquid_range[source]

                                                                                  Liquid range.

                                                                                  Type:
                                                                                  @@ -8214,7 +8223,7 @@

                                                                                  Submodules
                                                                                  -bulk_modulus[source]
                                                                                  +bulk_modulus[source]

                                                                                  Bulk modulus.

                                                                                  Type:
                                                                                  @@ -8225,7 +8234,7 @@

                                                                                  Submodules
                                                                                  -youngs_modulus[source]
                                                                                  +youngs_modulus[source]

                                                                                  Young’s modulus.

                                                                                  Type:
                                                                                  @@ -8236,7 +8245,7 @@

                                                                                  Submodules
                                                                                  -brinell_hardness[source]
                                                                                  +brinell_hardness[source]

                                                                                  Brinell hardness.

                                                                                  Type:
                                                                                  @@ -8247,7 +8256,7 @@

                                                                                  Submodules
                                                                                  -rigidity_modulus[source]
                                                                                  +rigidity_modulus[source]

                                                                                  Rigidity modulus.

                                                                                  Type:
                                                                                  @@ -8258,7 +8267,7 @@

                                                                                  Submodules
                                                                                  -mineral_hardness[source]
                                                                                  +mineral_hardness[source]

                                                                                  Mineral hardness.

                                                                                  Type:
                                                                                  @@ -8269,7 +8278,7 @@

                                                                                  Submodules
                                                                                  -vickers_hardness[source]
                                                                                  +vickers_hardness[source]

                                                                                  Vicker’s hardness.

                                                                                  Type:
                                                                                  @@ -8280,7 +8289,7 @@

                                                                                  Submodules
                                                                                  -density_of_solid[source]
                                                                                  +density_of_solid[source]

                                                                                  Density of solid phase.

                                                                                  Type:
                                                                                  @@ -8291,7 +8300,7 @@

                                                                                  Submodules
                                                                                  -coefficient_of_linear_thermal_expansion[source]
                                                                                  +coefficient_of_linear_thermal_expansion[source]

                                                                                  Coefficient of linear thermal expansion.

                                                                                  Type:
                                                                                  @@ -8302,7 +8311,7 @@

                                                                                  Submodules
                                                                                  -ground_level[source]
                                                                                  +ground_level[source]

                                                                                  Ground level for element.

                                                                                  Type:
                                                                                  @@ -8313,7 +8322,7 @@

                                                                                  Submodules
                                                                                  -ionization_energies[source]
                                                                                  +ionization_energies[source]

                                                                                  List of ionization energies. First value is the first ionization energy, second is the second ionization energy, etc. Note that this is zero-based indexing! So Element.ionization_energies[0] refer to the 1st ionization energy. Values are from the NIST Atomic @@ -8327,34 +8336,34 @@

                                                                                  Submodules
                                                                                  -property X: float[source]
                                                                                  +property X: float[source]

                                                                                  Pauling electronegativity of element. Note that if an element does not have an Pauling electronegativity, a NaN float is returned.

                                                                                  -as_dict() → dict[Literal['element', '@module', '@class'], str][source]
                                                                                  +as_dict() → dict[Literal['element', '@module', '@class'], str][source]

                                                                                  Serialize to MSONable dict representation e.g. to write to disk as JSON.

                                                                                  -property atomic_mass: FloatWithUnit[source]
                                                                                  +property atomic_mass: FloatWithUnit[source]

                                                                                  Returns: float: The atomic mass of the element in amu.

                                                                                  -property atomic_mass_number: FloatWithUnit | None[source]
                                                                                  +property atomic_mass_number: FloatWithUnit | None[source]

                                                                                  Returns: float: The atomic mass of the element in amu.

                                                                                  -property atomic_orbitals_eV: dict[str, float][source]
                                                                                  +property atomic_orbitals_eV: dict[str, float][source]

                                                                                  The LDA energies in eV for neutral atoms, by orbital.

                                                                                  This property contains the same info as self.atomic_orbitals, but uses eV for units, per matsci issue https://matsci.org/t/unit-of-atomic-orbitals-energy/54325 @@ -8364,7 +8373,7 @@

                                                                                  Submodules
                                                                                  -property atomic_radius: FloatWithUnit | None[source]
                                                                                  +property atomic_radius: FloatWithUnit | None[source]

                                                                                  Returns: float | None: The atomic radius of the element in Ångstroms. Can be None for some elements like noble gases.

                                                                                  @@ -8372,7 +8381,7 @@

                                                                                  Submodules
                                                                                  -property average_anionic_radius: FloatWithUnit[source]
                                                                                  +property average_anionic_radius: FloatWithUnit[source]

                                                                                  Average anionic radius for element (with units). The average is taken over all negative oxidation states of the element for which data is present.

                                                                                  @@ -8380,7 +8389,7 @@

                                                                                  Submodules
                                                                                  -property average_cationic_radius: FloatWithUnit[source]
                                                                                  +property average_cationic_radius: FloatWithUnit[source]

                                                                                  Average cationic radius for element (with units). The average is taken over all positive oxidation states of the element for which data is present.

                                                                                  @@ -8388,38 +8397,38 @@

                                                                                  Submodules
                                                                                  -property average_ionic_radius: FloatWithUnit[source]
                                                                                  +property average_ionic_radius: FloatWithUnit[source]

                                                                                  Average ionic radius for element (with units). The average is taken over all oxidation states of the element for which data is present.

                                                                                  -property block: str[source]
                                                                                  +property block: str[source]

                                                                                  The block character “s, p, d, f”.

                                                                                  -property common_oxidation_states: tuple[int, ...][source]
                                                                                  +property common_oxidation_states: tuple[int, ...][source]

                                                                                  Tuple of common oxidation states.

                                                                                  -property data: dict[str, Any][source]
                                                                                  +property data: dict[str, Any][source]

                                                                                  Dict of data for element.

                                                                                  -property electron_affinity: float[source]
                                                                                  +property electron_affinity: float[source]

                                                                                  The amount of energy released when an electron is attached to a neutral atom.

                                                                                  -property electronic_structure: str[source]
                                                                                  +property electronic_structure: str[source]

                                                                                  Electronic structure as string, with only valence electrons. The electrons are listed in order of increasing prinicpal quantum number

                                                                                  @@ -8436,7 +8445,7 @@

                                                                                  Submodules
                                                                                  -static from_Z(Z: int, A: int | None = None) → Element[source]
                                                                                  +static from_Z(Z: int, A: int | None = None) → Element[source]

                                                                                  Get an element from an atomic number.

                                                                                  Parameters:
                                                                                  @@ -8453,13 +8462,13 @@

                                                                                  Submodules
                                                                                  -static from_dict(dct: dict) → Element[source]
                                                                                  +static from_dict(dct: dict) → Element[source]

                                                                                  Deserialize from MSONable dict representation.

                                                                                  -static from_name(name: str) → Element[source]
                                                                                  +static from_name(name: str) → Element[source]

                                                                                  Get an element from its long name.

                                                                                  Parameters:
                                                                                  @@ -8473,7 +8482,7 @@

                                                                                  Submodules
                                                                                  -static from_row_and_group(row: int, group: int) → Element[source]
                                                                                  +static from_row_and_group(row: int, group: int) → Element[source]

                                                                                  Get an element from a row and group number.

                                                                                  Important Note: For lanthanoids and actinoids, the row number must be 8 and 9, respectively, and the group number must be @@ -8500,7 +8509,7 @@

                                                                                  Submodules
                                                                                  -property full_electronic_structure: list[tuple[int, str, int]][source]
                                                                                  +property full_electronic_structure: list[tuple[int, str, int]][source]

                                                                                  Full electronic structure as list of tuples, in order of increasing energy level (according to the Madelung rule). Therefore, the final element in the list gives the electronic structure of the valence shell.

                                                                                  @@ -8516,133 +8525,133 @@

                                                                                  Submodules
                                                                                  -property ground_state_term_symbol: str[source]
                                                                                  +property ground_state_term_symbol: str[source]

                                                                                  Ground state term symbol. Selected based on Hund’s Rule.

                                                                                  -property group: int[source]
                                                                                  +property group: int[source]

                                                                                  The periodic table group of the element. Note: For lanthanoids and actinoids, the group is always 3.

                                                                                  -property icsd_oxidation_states: tuple[int, ...][source]
                                                                                  +property icsd_oxidation_states: tuple[int, ...][source]

                                                                                  Tuple of all oxidation states with at least 10 instances in ICSD database AND at least 1% of entries for that element.

                                                                                  -property ionic_radii: dict[int, FloatWithUnit][source]
                                                                                  +property ionic_radii: dict[int, FloatWithUnit][source]

                                                                                  All ionic radii of the element as a dict of {oxidation state: ionic radii}. Radii are given in angstrom.

                                                                                  -property ionization_energy: float | None[source]
                                                                                  +property ionization_energy: float | None[source]

                                                                                  First ionization energy of element.

                                                                                  -property is_actinoid: bool[source]
                                                                                  +property is_actinoid: bool[source]

                                                                                  True if element is a actinoid.

                                                                                  -property is_alkali: bool[source]
                                                                                  +property is_alkali: bool[source]

                                                                                  True if element is an alkali metal.

                                                                                  -property is_alkaline: bool[source]
                                                                                  +property is_alkaline: bool[source]

                                                                                  True if element is an alkaline earth metal (group II).

                                                                                  -property is_chalcogen: bool[source]
                                                                                  +property is_chalcogen: bool[source]

                                                                                  True if element is a chalcogen.

                                                                                  -property is_halogen: bool[source]
                                                                                  +property is_halogen: bool[source]

                                                                                  True if element is a halogen.

                                                                                  -property is_lanthanoid: bool[source]
                                                                                  +property is_lanthanoid: bool[source]

                                                                                  True if element is a lanthanoid.

                                                                                  -property is_metal: bool[source]
                                                                                  +property is_metal: bool[source]

                                                                                  True if is a metal.

                                                                                  -property is_metalloid: bool[source]
                                                                                  +property is_metalloid: bool[source]

                                                                                  True if element is a metalloid.

                                                                                  -property is_noble_gas: bool[source]
                                                                                  +property is_noble_gas: bool[source]

                                                                                  True if element is noble gas.

                                                                                  -property is_post_transition_metal: bool[source]
                                                                                  +property is_post_transition_metal: bool[source]

                                                                                  True if element is a post-transition or poor metal.

                                                                                  -property is_quadrupolar: bool[source]
                                                                                  +property is_quadrupolar: bool[source]

                                                                                  Check if this element can be quadrupolar.

                                                                                  -property is_radioactive: bool[source]
                                                                                  +property is_radioactive: bool[source]

                                                                                  True if element is radioactive.

                                                                                  -property is_rare_earth: bool[source]
                                                                                  +property is_rare_earth: bool[source]

                                                                                  True if element is a rare earth element, including Lanthanides (La) series, Actinides (Ac) series, Scandium (Sc) and Yttrium (Y).

                                                                                  -property is_rare_earth_metal: bool[source]
                                                                                  +property is_rare_earth_metal: bool[source]

                                                                                  True if element is a rare earth metal, Lanthanides (La) series and Actinides (Ac) series.

                                                                                  This property is Deprecated, and scheduled for removal after 2025-01-01.

                                                                                  -property is_transition_metal: bool[source]
                                                                                  +property is_transition_metal: bool[source]

                                                                                  True if element is a transition metal.

                                                                                  -static is_valid_symbol(symbol: str) → bool[source]
                                                                                  +static is_valid_symbol(symbol: str) → bool[source]

                                                                                  Check if symbol (e.g., “H”) is a valid element symbol.

                                                                                  Parameters:
                                                                                  @@ -8659,7 +8668,7 @@

                                                                                  Submodules
                                                                                  -property iupac_ordering: int[source]
                                                                                  +property iupac_ordering: int[source]

                                                                                  Ordering according to Table VI of “Nomenclature of Inorganic Chemistry (IUPAC Recommendations 2005)”. This ordering effectively follows the groups and rows of the periodic table, except the Lanthanides, Actinides @@ -8668,44 +8677,44 @@

                                                                                  Submodules
                                                                                  -property max_oxidation_state: float[source]
                                                                                  +property max_oxidation_state: float[source]

                                                                                  Maximum oxidation state for element.

                                                                                  -property min_oxidation_state: float[source]
                                                                                  +property min_oxidation_state: float[source]

                                                                                  Minimum oxidation state for element.

                                                                                  -property n_electrons: int[source]
                                                                                  +property n_electrons: int[source]

                                                                                  Total number of electrons in the Element.

                                                                                  -property nmr_quadrupole_moment: dict[str, FloatWithUnit][source]
                                                                                  +property nmr_quadrupole_moment: dict[str, FloatWithUnit][source]

                                                                                  A dictionary the nuclear electric quadrupole moment in units of e*millibarns for various isotopes.

                                                                                  -property number: int[source]
                                                                                  +property number: int[source]

                                                                                  Alternative attribute for atomic number Z.

                                                                                  -property oxidation_states: tuple[int, ...][source]
                                                                                  +property oxidation_states: tuple[int, ...][source]

                                                                                  Tuple of all known oxidation states.

                                                                                  -static print_periodic_table(filter_function: Callable | None = None) → None[source]
                                                                                  +static print_periodic_table(filter_function: Callable | None = None) → None[source]

                                                                                  A pretty ASCII printer for the periodic table, based on some filter_function.

                                                                                  @@ -8720,7 +8729,7 @@

                                                                                  Submodules
                                                                                  -property row: int[source]
                                                                                  +property row: int[source]

                                                                                  The periodic table row of the element. Note: For lanthanoids and actinoids, the row is always 6 or 7, respectively.

                                                                                  @@ -8728,14 +8737,14 @@

                                                                                  Submodules
                                                                                  -property term_symbols: list[list[str]][source]
                                                                                  +property term_symbols: list[list[str]][source]

                                                                                  All possible Russell-Saunders term symbol of the Element. eg. L = 1, n_e = 2 (s2) returns [[‘1D2’], [‘3P0’, ‘3P1’, ‘3P2’], [‘1S0’]].

                                                                                  -property valence: tuple[int | np.nan, int][source]
                                                                                  +property valence: tuple[int | np.nan, int][source]

                                                                                  Valence subshell angular moment (L) and number of valence e- (v_e), obtained from full electron config, where L=0, 1, 2, or 3 for s, p, d, and f orbitals, respectively.

                                                                                  @@ -8745,104 +8754,104 @@

                                                                                  Submodules
                                                                                  -class ElementType(value, names=<not given>, *values, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                                  +class ElementType(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                                  Bases: Enum

                                                                                  Enum for element types.

                                                                                  -actinoid = 'actinoid'[source]
                                                                                  +actinoid = 'actinoid'[source]
                                                                                  -alkali = 'alkali'[source]
                                                                                  +alkali = 'alkali'[source]
                                                                                  -alkaline = 'alkaline'[source]
                                                                                  +alkaline = 'alkaline'[source]
                                                                                  -chalcogen = 'chalcogen'[source]
                                                                                  +chalcogen = 'chalcogen'[source]
                                                                                  -d_block = 'd-block'[source]
                                                                                  +d_block = 'd-block'[source]
                                                                                  -f_block = 'f-block'[source]
                                                                                  +f_block = 'f-block'[source]
                                                                                  -halogen = 'halogen'[source]
                                                                                  +halogen = 'halogen'[source]
                                                                                  -lanthanoid = 'lanthanoid'[source]
                                                                                  +lanthanoid = 'lanthanoid'[source]
                                                                                  -metal = 'metal'[source]
                                                                                  +metal = 'metal'[source]
                                                                                  -metalloid = 'metalloid'[source]
                                                                                  +metalloid = 'metalloid'[source]
                                                                                  -noble_gas = 'noble_gas'[source]
                                                                                  +noble_gas = 'noble_gas'[source]
                                                                                  -p_block = 'p-block'[source]
                                                                                  +p_block = 'p-block'[source]
                                                                                  -post_transition_metal = 'post_transition_metal'[source]
                                                                                  +post_transition_metal = 'post_transition_metal'[source]
                                                                                  -quadrupolar = 'quadrupolar'[source]
                                                                                  +quadrupolar = 'quadrupolar'[source]
                                                                                  -radioactive = 'radioactive'[source]
                                                                                  +radioactive = 'radioactive'[source]
                                                                                  -rare_earth_metal = 'rare_earth_metal'[source]
                                                                                  +rare_earth_metal = 'rare_earth_metal'[source]
                                                                                  -s_block = 's-block'[source]
                                                                                  +s_block = 's-block'[source]
                                                                                  -transition_metal = 'transition_metal'[source]
                                                                                  +transition_metal = 'transition_metal'[source]

                                                                                  -class Specie(symbol: SpeciesLike, oxidation_state: float | None = None, spin: float | None = None)[source]
                                                                                  +class Specie(symbol: SpeciesLike, oxidation_state: float | None = None, spin: float | None = None)[source]

                                                                                  Bases: Species

                                                                                  This maps the historical grammatically inaccurate Specie to Species to maintain backwards compatibility.

                                                                                  @@ -8864,7 +8873,7 @@

                                                                                  Submodules
                                                                                  -class Species(symbol: SpeciesLike, oxidation_state: float | None = None, spin: float | None = None)[source]
                                                                                  +class Species(symbol: SpeciesLike, oxidation_state: float | None = None, spin: float | None = None)[source]

                                                                                  Bases: MSONable, Stringify

                                                                                  An extension of Element with optional oxidation state and spin. Properties associated with Species should be “idealized” values, not calculated values. For example, @@ -8887,18 +8896,18 @@

                                                                                  Submodules
                                                                                  -STRING_MODE = 'SUPERSCRIPT'[source]
                                                                                  +STRING_MODE = 'SUPERSCRIPT'[source]

                                                                                  -as_dict() → dict[source]
                                                                                  +as_dict() → dict[source]

                                                                                  JSON-able dictionary representation.

                                                                                  -property electronic_structure: str[source]
                                                                                  +property electronic_structure: str[source]

                                                                                  Electronic structure as string, with only valence electrons. The electrons are listed in order of increasing prinicpal quantum number

                                                                                  @@ -8915,13 +8924,13 @@

                                                                                  Submodules
                                                                                  -property element: Element[source]
                                                                                  +property element: Element[source]

                                                                                  Underlying element object.

                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                                                  Parameters:

                                                                                  dct (dict) – Dict representation.

                                                                                  @@ -8934,7 +8943,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_str(species_string: str) → Self[source]
                                                                                  +classmethod from_str(species_string: str) → Self[source]

                                                                                  Get a Species from a string representation.

                                                                                  Parameters:
                                                                                  @@ -8952,7 +8961,7 @@

                                                                                  Submodules
                                                                                  -property full_electronic_structure: list[tuple[int, str, int]][source]
                                                                                  +property full_electronic_structure: list[tuple[int, str, int]][source]

                                                                                  Full electronic structure as list of tuples, in order of increasing energy level (according to the Madelung rule). Therefore, the final element in the list gives the electronic structure of the valence shell.

                                                                                  @@ -8968,7 +8977,7 @@

                                                                                  Submodules
                                                                                  -get_crystal_field_spin(coordination: Literal['oct', 'tet'] = 'oct', spin_config: Literal['low', 'high'] = 'high') → float[source]
                                                                                  +get_crystal_field_spin(coordination: Literal['oct', 'tet'] = 'oct', spin_config: Literal['low', 'high'] = 'high') → float[source]

                                                                                  Calculate the crystal field spin based on coordination and spin configuration. Only works for transition metal species.

                                                                                  @@ -8995,7 +9004,7 @@

                                                                                  Submodules
                                                                                  -get_nmr_quadrupole_moment(isotope: str | None = None) → float[source]
                                                                                  +get_nmr_quadrupole_moment(isotope: str | None = None) → float[source]

                                                                                  Get the nuclear electric quadrupole moment in units of e * millibarns.

                                                                                  Parameters:
                                                                                  @@ -9007,7 +9016,7 @@

                                                                                  Submodules
                                                                                  -get_shannon_radius(cn: str, spin: Literal['', 'Low Spin', 'High Spin'] = '', radius_type: Literal['ionic', 'crystal'] = 'ionic') → float[source]
                                                                                  +get_shannon_radius(cn: str, spin: Literal['', 'Low Spin', 'High Spin'] = '', radius_type: Literal['ionic', 'crystal'] = 'ionic') → float[source]

                                                                                  Get the local environment specific ionic radius for species.

                                                                                  Parameters:
                                                                                  @@ -9030,37 +9039,37 @@

                                                                                  Submodules
                                                                                  -property ionic_radius: float | None[source]
                                                                                  +property ionic_radius: float | None[source]

                                                                                  Ionic radius of specie. Returns None if data is not present.

                                                                                  -property n_electrons: int[source]
                                                                                  +property n_electrons: int[source]

                                                                                  Total number of electrons in the Species.

                                                                                  -property oxi_state: float | None[source]
                                                                                  +property oxi_state: float | None[source]

                                                                                  Oxidation state of Species.

                                                                                  -property spin: float | None[source]
                                                                                  +property spin: float | None[source]

                                                                                  Spin of Species.

                                                                                  -to_pretty_string() → str[source]
                                                                                  +to_pretty_string() → str[source]

                                                                                  String without properties.

                                                                                  -property valence: tuple[int | np.nan, int][source]
                                                                                  +property valence: tuple[int | np.nan, int][source]

                                                                                  Valence subshell angular moment (L) and number of valence e- (v_e), obtained from full electron config, where L=0, 1, 2, or 3 for s, p, d, and f orbitals, respectively.

                                                                                  @@ -9070,7 +9079,7 @@

                                                                                  Submodules
                                                                                  -get_el_sp(obj: int) → Element[source]
                                                                                  +get_el_sp(obj: int) → Element[source]
                                                                                  get_el_sp(obj: SpeciesLike) → Element | Species | DummySpecies

                                                                                  Utility function to get an Element, Species or DummySpecies from any input.

                                                                                  @@ -9107,7 +9116,7 @@

                                                                                  Submodules
                                                                                  -class PeriodicSite(species: SpeciesLike | CompositionLike, coords: ArrayLike, lattice: Lattice, to_unit_cell: bool = False, coords_are_cartesian: bool = False, properties: dict | None = None, label: str | None = None, skip_checks: bool = False)[source]
                                                                                  +class PeriodicSite(species: SpeciesLike | CompositionLike, coords: ArrayLike, lattice: Lattice, to_unit_cell: bool = False, coords_are_cartesian: bool = False, properties: dict | None = None, label: str | None = None, skip_checks: bool = False)[source]

                                                                                  Bases: Site, MSONable

                                                                                  Extension of generic Site object to periodic systems. PeriodicSite includes a lattice system.

                                                                                  @@ -9147,13 +9156,13 @@

                                                                                  Submodules
                                                                                  -property a: float[source]
                                                                                  +property a: float[source]

                                                                                  Fractional a coordinate.

                                                                                  -as_dict(verbosity: int = 0) → dict[source]
                                                                                  +as_dict(verbosity: int = 0) → dict[source]

                                                                                  JSON-serializable dict representation of PeriodicSite.

                                                                                  Parameters:
                                                                                  @@ -9165,25 +9174,25 @@

                                                                                  Submodules
                                                                                  -property b: float[source]
                                                                                  +property b: float[source]

                                                                                  Fractional b coordinate.

                                                                                  -property c: float[source]
                                                                                  +property c: float[source]

                                                                                  Fractional c coordinate.

                                                                                  -property coords: ndarray[source]
                                                                                  +property coords: ndarray[source]

                                                                                  Cartesian coordinates.

                                                                                  -distance(other: Self, jimage: ArrayLike | None = None) → float[source]
                                                                                  +distance(other: Self, jimage: ArrayLike | None = None) → float[source]

                                                                                  Get distance between two sites assuming periodic boundary conditions.

                                                                                  Parameters:
                                                                                  @@ -9206,7 +9215,7 @@

                                                                                  Submodules
                                                                                  -distance_and_image(other: Self, jimage: ArrayLike | None = None) → tuple[float, np.ndarray][source]
                                                                                  +distance_and_image(other: Self, jimage: ArrayLike | None = None) → tuple[float, np.ndarray][source]

                                                                                  Get distance and instance between two sites assuming periodic boundary conditions. If the index jimage of two sites atom j is not specified it selects the j image nearest to the i atom and returns the distance and @@ -9238,7 +9247,7 @@

                                                                                  Submodules
                                                                                  -distance_and_image_from_frac_coords(fcoords: ArrayLike, jimage: ArrayLike | None = None) → tuple[float, np.ndarray][source]
                                                                                  +distance_and_image_from_frac_coords(fcoords: ArrayLike, jimage: ArrayLike | None = None) → tuple[float, np.ndarray][source]

                                                                                  Get distance between site and a fractional coordinate assuming periodic boundary conditions. If the index jimage of two sites atom j is not specified it selects the j image nearest to the i atom and @@ -9271,13 +9280,13 @@

                                                                                  Submodules
                                                                                  -property frac_coords: ndarray[source]
                                                                                  +property frac_coords: ndarray[source]

                                                                                  Fractional coordinates.

                                                                                  -classmethod from_dict(dct: dict, lattice: Lattice | None = None) → Self[source]
                                                                                  +classmethod from_dict(dct: dict, lattice: Lattice | None = None) → Self[source]

                                                                                  Create PeriodicSite from dict representation.

                                                                                  Parameters:
                                                                                  @@ -9296,7 +9305,7 @@

                                                                                  Submodules
                                                                                  -is_periodic_image(other: Self, tolerance: float = 1e-08, check_lattice: bool = True) → bool[source]
                                                                                  +is_periodic_image(other: Self, tolerance: float = 1e-08, check_lattice: bool = True) → bool[source]

                                                                                  Check if sites are periodic images of each other.

                                                                                  Parameters:
                                                                                  @@ -9318,31 +9327,31 @@

                                                                                  Submodules
                                                                                  -property lattice: Lattice[source]
                                                                                  +property lattice: Lattice[source]

                                                                                  Lattice associated with PeriodicSite.

                                                                                  -to_unit_cell(in_place: bool = False) → Self | None[source]
                                                                                  +to_unit_cell(in_place: bool = False) → Self | None[source]

                                                                                  Move frac coords to within the unit cell.

                                                                                  -property x: float[source]
                                                                                  +property x: float[source]

                                                                                  Cartesian x coordinate.

                                                                                  -property y: float[source]
                                                                                  +property y: float[source]

                                                                                  Cartesian y coordinate.

                                                                                  -property z: float[source]
                                                                                  +property z: float[source]

                                                                                  Cartesian z coordinate.

                                                                                  @@ -9350,7 +9359,7 @@

                                                                                  Submodules
                                                                                  -class Site(species: SpeciesLike | CompositionLike, coords: ArrayLike, properties: dict | None = None, label: str | None = None, skip_checks: bool = False)[source]
                                                                                  +class Site(species: SpeciesLike | CompositionLike, coords: ArrayLike, properties: dict | None = None, label: str | None = None, skip_checks: bool = False)[source]

                                                                                  Bases: Hashable, MSONable

                                                                                  A generalized non-periodic site. This is essentially a composition at a point in space, with some optional properties associated with it. A @@ -9386,13 +9395,13 @@

                                                                                  Submodules
                                                                                  -as_dict() → dict[source]
                                                                                  +as_dict() → dict[source]

                                                                                  JSON-serializable dict representation for Site.

                                                                                  -distance(other: Site) → float[source]
                                                                                  +distance(other: Site) → float[source]

                                                                                  Get distance between two sites.

                                                                                  Parameters:
                                                                                  @@ -9409,7 +9418,7 @@

                                                                                  Submodules
                                                                                  -distance_from_point(pt: Vector3D) → float[source]
                                                                                  +distance_from_point(pt: Vector3D) → float[source]

                                                                                  Get distance between the site and a point in space.

                                                                                  Parameters:
                                                                                  @@ -9426,31 +9435,31 @@

                                                                                  Submodules
                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                  +classmethod from_dict(dct: dict) → Self[source]

                                                                                  Create Site from dict representation.

                                                                                  -property is_ordered: bool[source]
                                                                                  +property is_ordered: bool[source]

                                                                                  True if site is an ordered site, i.e., with a single species with occupancy 1.

                                                                                  -property label: str[source]
                                                                                  +property label: str[source]

                                                                                  Site label.

                                                                                  -position_atol = 1e-05[source]
                                                                                  +position_atol = 1e-05[source]
                                                                                  -property specie: Element | Species | DummySpecies[source]
                                                                                  +property specie: Element | Species | DummySpecies[source]

                                                                                  The Species/Element at the site. Only works for ordered sites. Otherwise an AttributeError is raised. Use this property sparingly. Robust design should make use of the property species instead. Note that the @@ -9465,31 +9474,31 @@

                                                                                  Submodules
                                                                                  -property species: Composition[source]
                                                                                  +property species: Composition[source]

                                                                                  The species on the site as a composition, e.g. Fe0.5Mn0.5.

                                                                                  -property species_string: str[source]
                                                                                  +property species_string: str[source]

                                                                                  String representation of species on the site.

                                                                                  -property x: float[source]
                                                                                  +property x: float[source]

                                                                                  Cartesian x coordinate.

                                                                                  -property y: float[source]
                                                                                  +property y: float[source]

                                                                                  Cartesian y coordinate.

                                                                                  -property z: float[source]
                                                                                  +property z: float[source]

                                                                                  Cartesian z coordinate.

                                                                                  @@ -9502,7 +9511,7 @@

                                                                                  Submodules
                                                                                  -class Spectrum(x: NDArray, y: NDArray, *args, **kwargs)[source]
                                                                                  +class Spectrum(x: NDArray, y: NDArray, *args, **kwargs)[source]

                                                                                  Bases: MSONable

                                                                                  Base class for any type of XAS, essentially just x, y values. Examples include XRD patterns, XANES, EXAFS, NMR, DOS, etc.

                                                                                  @@ -9527,17 +9536,17 @@

                                                                                  Submodules
                                                                                  -XLABEL = 'x'[source]
                                                                                  +XLABEL = 'x'[source]

                                                                                  -YLABEL = 'y'[source]
                                                                                  +YLABEL = 'y'[source]
                                                                                  -copy() → Self[source]
                                                                                  +copy() → Self[source]
                                                                                  Returns:

                                                                                  Copy of Spectrum object.

                                                                                  @@ -9547,7 +9556,7 @@

                                                                                  Submodules
                                                                                  -get_interpolated_value(x: float) → float | list[float][source]
                                                                                  +get_interpolated_value(x: float) → float | list[float][source]

                                                                                  Get an interpolated y value for a particular x value.

                                                                                  Parameters:
                                                                                  @@ -9561,7 +9570,7 @@

                                                                                  Submodules
                                                                                  -normalize(mode: Literal['max', 'sum'] = 'max', value: float = 1.0) → None[source]
                                                                                  +normalize(mode: Literal['max', 'sum'] = 'max', value: float = 1.0) → None[source]

                                                                                  Normalize the spectrum with respect to the sum of intensity.

                                                                                  Parameters:
                                                                                  @@ -9577,7 +9586,7 @@

                                                                                  Submodules
                                                                                  -smear(sigma: float = 0.0, func: Literal['gaussian', 'lorentzian'] | Callable = 'gaussian') → None[source]
                                                                                  +smear(sigma: float = 0.0, func: Literal['gaussian', 'lorentzian'] | Callable = 'gaussian') → None[source]

                                                                                  Apply Gaussian/Lorentzian smearing to spectrum y value.

                                                                                  Parameters:
                                                                                  @@ -9594,7 +9603,7 @@

                                                                                  Submodules
                                                                                  -lorentzian(x: NDArray, x_0: float = 0, sigma: float = 1.0) → NDArray[source]
                                                                                  +lorentzian(x: NDArray, x_0: float = 0, sigma: float = 1.0) → NDArray[source]

                                                                                  The Lorentzian smearing function.

                                                                                  Parameters:
                                                                                  @@ -9618,7 +9627,7 @@

                                                                                  Submodules
                                                                                  -class IMolecule(species: Sequence[CompositionLike], coords: Sequence[ArrayLike], charge: float = 0.0, spin_multiplicity: int | None = None, validate_proximity: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, charge_spin_check: bool = True, properties: dict | None = None)[source]
                                                                                  +class IMolecule(species: Sequence[CompositionLike], coords: Sequence[ArrayLike], charge: float = 0.0, spin_multiplicity: int | None = None, validate_proximity: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, charge_spin_check: bool = True, properties: dict | None = None)[source]

                                                                                  Bases: SiteCollection, MSONable

                                                                                  Basic immutable Molecule object without periodicity. Essentially a sequence of sites. IMolecule is made to be immutable so that they can @@ -9660,13 +9669,13 @@

                                                                                  Submodules
                                                                                  -as_dict() → dict[source]
                                                                                  +as_dict() → dict[source]

                                                                                  JSON-serializable dict representation of Molecule.

                                                                                  -break_bond(ind1: int, ind2: int, tol: float = 0.2) → tuple[Self, Self][source]
                                                                                  +break_bond(ind1: int, ind2: int, tol: float = 0.2) → tuple[Self, Self][source]

                                                                                  Get two molecules based on breaking the bond between atoms at index ind1 and ind2.

                                                                                  @@ -9690,19 +9699,19 @@

                                                                                  Submodules
                                                                                  -property center_of_mass: NDArray[source]
                                                                                  +property center_of_mass: NDArray[source]

                                                                                  Center of mass of molecule.

                                                                                  -property charge: float[source]
                                                                                  +property charge: float[source]

                                                                                  Charge of molecule.

                                                                                  -copy() → Self[source]
                                                                                  +copy() → Self[source]

                                                                                  Convenience method to get a copy of the molecule.

                                                                                  Returns:
                                                                                  @@ -9713,7 +9722,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                  +classmethod from_dict(dct: dict) → Self[source]

                                                                                  Reconstitute a Molecule object from a dict representation created using as_dict().

                                                                                  Parameters:
                                                                                  @@ -9727,7 +9736,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_file(filename: PathLike) → Self | None[source]
                                                                                  +classmethod from_file(filename: PathLike) → Self | None[source]

                                                                                  Read a molecule from a file. Supported formats include xyz, gaussian input (gjf|g03|g09|com|inp), Gaussian output (.out|and pymatgen’s JSON-serialized molecules. Using openbabel, @@ -9745,7 +9754,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_sites(sites: Sequence[Site], charge: float = 0, spin_multiplicity: int | None = None, validate_proximity: bool = False, charge_spin_check: bool = True, properties: dict | None = None) → Self[source]
                                                                                  +classmethod from_sites(sites: Sequence[Site], charge: float = 0, spin_multiplicity: int | None = None, validate_proximity: bool = False, charge_spin_check: bool = True, properties: dict | None = None) → Self[source]

                                                                                  Convenience constructor to make a Molecule from a list of sites.

                                                                                  Parameters:
                                                                                  @@ -9774,7 +9783,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_str(input_string: str, fmt: Literal['xyz', 'gjf', 'g03', 'g09', 'com', 'inp', 'json', 'yaml']) → Self | Molecule[source]
                                                                                  +classmethod from_str(input_string: str, fmt: Literal['xyz', 'gjf', 'g03', 'g09', 'com', 'inp', 'json', 'yaml']) → Self | Molecule[source]

                                                                                  Reads the molecule from a string.

                                                                                  Parameters:
                                                                                  @@ -9795,7 +9804,7 @@

                                                                                  Submodules
                                                                                  -get_boxed_structure(a: float, b: float, c: float, images: ArrayLike = (1, 1, 1), random_rotation: bool = False, min_dist: float = 1.0, cls=None, offset: ArrayLike | None = None, no_cross: bool = False, reorder: bool = True) → IStructure | Structure[source]
                                                                                  +get_boxed_structure(a: float, b: float, c: float, images: ArrayLike = (1, 1, 1), random_rotation: bool = False, min_dist: float = 1.0, cls=None, offset: ArrayLike | None = None, no_cross: bool = False, reorder: bool = True) → IStructure | Structure[source]

                                                                                  Create a Structure from a Molecule by putting the Molecule in the center of a orthorhombic box. Useful for creating Structure for calculating molecules using periodic codes.

                                                                                  @@ -9832,7 +9841,7 @@

                                                                                  Submodules
                                                                                  -get_centered_molecule() → Self[source]
                                                                                  +get_centered_molecule() → Self[source]

                                                                                  Get a Molecule centered at the center of mass.

                                                                                  Returns:
                                                                                  @@ -9843,7 +9852,7 @@

                                                                                  Submodules
                                                                                  -get_covalent_bonds(tol: float = 0.2) → list[CovalentBond][source]
                                                                                  +get_covalent_bonds(tol: float = 0.2) → list[CovalentBond][source]

                                                                                  Determine the covalent bonds in a molecule.

                                                                                  Parameters:
                                                                                  @@ -9858,7 +9867,7 @@

                                                                                  Submodules
                                                                                  -get_distance(i: int, j: int) → float[source]
                                                                                  +get_distance(i: int, j: int) → float[source]

                                                                                  Get distance between site i and j.

                                                                                  Parameters:
                                                                                  @@ -9875,7 +9884,7 @@

                                                                                  Submodules
                                                                                  -get_neighbors(site: Site, r: float) → list[Neighbor][source]
                                                                                  +get_neighbors(site: Site, r: float) → list[Neighbor][source]

                                                                                  Get all neighbors to a site within a sphere of radius r. Excludes the site itself.

                                                                                  @@ -9893,7 +9902,7 @@

                                                                                  Submodules
                                                                                  -get_neighbors_in_shell(origin: ArrayLike, r: float, dr: float) → list[Neighbor][source]
                                                                                  +get_neighbors_in_shell(origin: ArrayLike, r: float, dr: float) → list[Neighbor][source]

                                                                                  Get all sites in a shell centered on origin (coords) between radii r-dr and r+dr.

                                                                                  @@ -9912,7 +9921,7 @@

                                                                                  Submodules
                                                                                  -get_sites_in_sphere(pt: ArrayLike, r: float) → list[Neighbor][source]
                                                                                  +get_sites_in_sphere(pt: ArrayLike, r: float) → list[Neighbor][source]

                                                                                  Find all sites within a sphere from a point.

                                                                                  Parameters:
                                                                                  @@ -9929,25 +9938,25 @@

                                                                                  Submodules
                                                                                  -get_zmatrix() → str[source]
                                                                                  +get_zmatrix() → str[source]

                                                                                  Get a z-matrix representation of the molecule.

                                                                                  -property nelectrons: float[source]
                                                                                  +property nelectrons: float[source]

                                                                                  Number of electrons in the molecule.

                                                                                  -property spin_multiplicity: float[source]
                                                                                  +property spin_multiplicity: float[source]

                                                                                  Spin multiplicity of molecule.

                                                                                  -to(filename: str = '', fmt: str = '') → str | None[source]
                                                                                  +to(filename: str = '', fmt: str = '') → str | None[source]

                                                                                  Outputs the molecule to a file or string.

                                                                                  Parameters:
                                                                                  @@ -9979,7 +9988,7 @@

                                                                                  Submodules
                                                                                  -class IStructure(lattice: ArrayLike | Lattice, species: Sequence[CompositionLike], coords: Sequence[ArrayLike], charge: float | None = None, validate_proximity: bool = False, to_unit_cell: bool = False, coords_are_cartesian: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, properties: dict | None = None)[source]
                                                                                  +class IStructure(lattice: ArrayLike | Lattice, species: Sequence[CompositionLike], coords: Sequence[ArrayLike], charge: float | None = None, validate_proximity: bool = False, to_unit_cell: bool = False, coords_are_cartesian: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, properties: dict | None = None)[source]

                                                                                  Bases: SiteCollection, MSONable

                                                                                  Basic immutable Structure object with periodicity. Essentially a sequence of PeriodicSites having a common lattice. IStructure is made to be @@ -10035,13 +10044,13 @@

                                                                                  Submodules
                                                                                  -CellType[source]
                                                                                  +CellType[source]

                                                                                  alias of Literal[‘primitive’, ‘conventional’]

                                                                                  -as_dataframe() → pd.DataFrame[source]
                                                                                  +as_dataframe() → pd.DataFrame[source]

                                                                                  Create a Pandas DataFrame of the sites. Structure-level attributes are stored in DataFrame.attrs.

                                                                                  Example

                                                                                  @@ -10052,7 +10061,7 @@

                                                                                  Submodules
                                                                                  -as_dict(verbosity: int = 1, fmt: Literal['abivars'] | None = None, **kwargs) → dict[str, Any][source]
                                                                                  +as_dict(verbosity: int = 1, fmt: Literal['abivars'] | None = None, **kwargs) → dict[str, Any][source]

                                                                                  Dict representation of Structure.

                                                                                  Parameters:
                                                                                  @@ -10079,13 +10088,13 @@

                                                                                  Submodules
                                                                                  -property charge: float[source]
                                                                                  +property charge: float[source]

                                                                                  Overall charge of the structure.

                                                                                  -copy(site_properties: dict[str, Any] | None = None, sanitize: bool = False, properties: dict[str, Any] | None = None) → Self[source]
                                                                                  +copy(site_properties: dict[str, Any] | None = None, sanitize: bool = False, properties: dict[str, Any] | None = None) → Self[source]

                                                                                  Convenience method to get a copy of the structure, with options to add site properties.

                                                                                  @@ -10114,26 +10123,26 @@

                                                                                  Submodules
                                                                                  -property density: float[source]
                                                                                  +property density: float[source]

                                                                                  The density in units of g/cm^3.

                                                                                  -property distance_matrix: ndarray[source]
                                                                                  +property distance_matrix: ndarray[source]

                                                                                  The distance matrix between all sites in the structure. For periodic structures, this should return the nearest image distance.

                                                                                  -property frac_coords[source]
                                                                                  +property frac_coords[source]

                                                                                  Fractional coordinates as a Nx3 numpy array.

                                                                                  -classmethod from_dict(dct: dict[str, Any], fmt: Literal['abivars'] | None = None) → Self[source]
                                                                                  +classmethod from_dict(dct: dict[str, Any], fmt: Literal['abivars'] | None = None) → Self[source]

                                                                                  Reconstitute a Structure from a dict representation of Structure created using as_dict().

                                                                                  @@ -10151,7 +10160,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_file(filename: PathLike, primitive: bool = False, sort: bool = False, merge_tol: float = 0.0, **kwargs) → Structure | Self[source]
                                                                                  +classmethod from_file(filename: PathLike, primitive: bool = False, sort: bool = False, merge_tol: float = 0.0, **kwargs) → Structure | Self[source]

                                                                                  Read a structure from a file. For example, anything ending in a “cif” is assumed to be a Crystallographic Information Format file. Supported formats include CIF, POSCAR/CONTCAR, CHGCAR, LOCPOT, @@ -10176,7 +10185,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_id(id_: str, source: Literal['Materials Project', 'COD'] = 'Materials Project', **kwargs) → Structure[source]
                                                                                  +classmethod from_id(id_: str, source: Literal['Materials Project', 'COD'] = 'Materials Project', **kwargs) → Structure[source]

                                                                                  Load a structure file based on an id, usually from an online source.

                                                                                  Parameters:
                                                                                  @@ -10191,7 +10200,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_magnetic_spacegroup(msg: str | MagneticSpaceGroup, lattice: list | np.ndarray | Lattice, species: Sequence[str | Element | Species | DummySpecies | Composition], coords: Sequence[Sequence[float]], site_properties: dict[str, Sequence], coords_are_cartesian: bool = False, tol: float = 1e-05, labels: Sequence[str | None] | None = None) → Self[source]
                                                                                  +classmethod from_magnetic_spacegroup(msg: str | MagneticSpaceGroup, lattice: list | np.ndarray | Lattice, species: Sequence[str | Element | Species | DummySpecies | Composition], coords: Sequence[Sequence[float]], site_properties: dict[str, Sequence], coords_are_cartesian: bool = False, tol: float = 1e-05, labels: Sequence[str | None] | None = None) → Self[source]

                                                                                  Generate a structure using a magnetic spacegroup. Note that only symmetrically distinct species, coords and magmoms should be provided.] All equivalent sites are generated from the spacegroup operations.

                                                                                  @@ -10250,7 +10259,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_sites(sites: list[PeriodicSite], charge: float | None = None, validate_proximity: bool = False, to_unit_cell: bool = False, properties: dict | None = None) → Self[source]
                                                                                  +classmethod from_sites(sites: list[PeriodicSite], charge: float | None = None, validate_proximity: bool = False, to_unit_cell: bool = False, properties: dict | None = None) → Self[source]

                                                                                  Convenience constructor to make a IStructure from a list of sites.

                                                                                  Parameters:
                                                                                  @@ -10281,7 +10290,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_spacegroup(sg: str | int, lattice: list | np.ndarray | Lattice, species: Sequence[str | Element | Species | DummySpecies | Composition], coords: Sequence[Sequence[float]], site_properties: dict[str, Sequence] | None = None, coords_are_cartesian: bool = False, tol: float = 1e-05, labels: Sequence[str | None] | None = None) → Self[source]
                                                                                  +classmethod from_spacegroup(sg: str | int, lattice: list | np.ndarray | Lattice, species: Sequence[str | Element | Species | DummySpecies | Composition], coords: Sequence[Sequence[float]], site_properties: dict[str, Sequence] | None = None, coords_are_cartesian: bool = False, tol: float = 1e-05, labels: Sequence[str | None] | None = None) → Self[source]

                                                                                  Generate a structure using a spacegroup. Note that only symmetrically distinct species and coords should be provided. All equivalent sites are generated from the spacegroup operations.

                                                                                  @@ -10332,7 +10341,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_str(input_string: str, fmt: FileFormats, primitive: bool = False, sort: bool = False, merge_tol: float = 0.0, **kwargs) → Structure | Self[source]
                                                                                  +classmethod from_str(input_string: str, fmt: FileFormats, primitive: bool = False, sort: bool = False, merge_tol: float = 0.0, **kwargs) → Structure | Self[source]

                                                                                  Read a structure from a string.

                                                                                  Parameters:
                                                                                  @@ -10358,7 +10367,7 @@

                                                                                  Submodules
                                                                                  -get_all_neighbors(r: float, include_index: bool = False, include_image: bool = False, sites: Sequence[PeriodicSite] | None = None, numerical_tol: float = 1e-08) → list[list[PeriodicNeighbor]][source]
                                                                                  +get_all_neighbors(r: float, include_index: bool = False, include_image: bool = False, sites: Sequence[PeriodicSite] | None = None, numerical_tol: float = 1e-08) → list[list[PeriodicNeighbor]][source]

                                                                                  Get neighbors for each atom in the unit cell, out to a distance r. Use this method if you are planning on looping over all sites in the crystal. If you only want neighbors for a particular site, use the @@ -10407,7 +10416,7 @@

                                                                                  Submodules
                                                                                  -get_all_neighbors_old(r: float, include_index: bool = False, include_image: bool = False, include_site: bool = True)[source]
                                                                                  +get_all_neighbors_old(r: float, include_index: bool = False, include_image: bool = False, include_site: bool = True)[source]

                                                                                  Get neighbors for each atom in the unit cell, out to a distance r. Use this method if you are planning on looping over all sites in the crystal. If you only want neighbors for a particular site, use the @@ -10445,7 +10454,7 @@

                                                                                  Submodules
                                                                                  -get_all_neighbors_py(r: float, include_index: bool = False, include_image: bool = False, sites: Sequence[PeriodicSite] | None = None, numerical_tol: float = 1e-08) → list[list[PeriodicNeighbor]][source]
                                                                                  +get_all_neighbors_py(r: float, include_index: bool = False, include_image: bool = False, sites: Sequence[PeriodicSite] | None = None, numerical_tol: float = 1e-08) → list[list[PeriodicNeighbor]][source]

                                                                                  Get neighbors for each atom in the unit cell, out to a distance r. Use this method if you are planning on looping over all sites in the crystal. If you only want neighbors for a particular site, use the @@ -10490,7 +10499,7 @@

                                                                                  Submodules
                                                                                  -get_distance(i: int, j: int, jimage=None) → float[source]
                                                                                  +get_distance(i: int, j: int, jimage=None) → float[source]

                                                                                  Get distance between site i and j assuming periodic boundary conditions. If the index jimage of two sites atom j is not specified it selects the jimage nearest to the i atom and returns the distance and @@ -10514,7 +10523,7 @@

                                                                                  Submodules
                                                                                  -get_miller_index_from_site_indexes(site_ids: list[int], round_dp: int = 4, verbose: bool = True) → MillerIndex[source]
                                                                                  +get_miller_index_from_site_indexes(site_ids: list[int], round_dp: int = 4, verbose: bool = True) → MillerIndex[source]

                                                                                  Get the Miller index of a plane from a set of sites indexes.

                                                                                  A minimum of 3 sites are required. If more than 3 sites are given the best plane that minimises the distance to all points will be @@ -10542,7 +10551,7 @@

                                                                                  Submodules
                                                                                  -get_neighbor_list(r: float, sites: Sequence[PeriodicSite] | None = None, numerical_tol: float = 1e-08, exclude_self: bool = True) → tuple[np.ndarray, np.ndarray, np.ndarray, np.ndarray][source]
                                                                                  +get_neighbor_list(r: float, sites: Sequence[PeriodicSite] | None = None, numerical_tol: float = 1e-08, exclude_self: bool = True) → tuple[np.ndarray, np.ndarray, np.ndarray, np.ndarray][source]

                                                                                  Get neighbor lists using numpy array representations without constructing Neighbor objects. If the cython extension is installed, this method will be orders of magnitude faster than get_all_neighbors_old and 2-3x faster @@ -10580,7 +10589,7 @@

                                                                                  Submodules
                                                                                  -get_neighbors(site: PeriodicSite, r: float, include_index: bool = False, include_image: bool = False) → list[PeriodicNeighbor][source]
                                                                                  +get_neighbors(site: PeriodicSite, r: float, include_index: bool = False, include_image: bool = False) → list[PeriodicNeighbor][source]

                                                                                  Get all neighbors to a site within a sphere of radius r. Excludes the site itself.

                                                                                  @@ -10602,7 +10611,7 @@

                                                                                  Submodules
                                                                                  -get_neighbors_in_shell(origin: ArrayLike, r: float, dr: float, include_index: bool = False, include_image: bool = False) → list[PeriodicNeighbor][source]
                                                                                  +get_neighbors_in_shell(origin: ArrayLike, r: float, dr: float, include_index: bool = False, include_image: bool = False) → list[PeriodicNeighbor][source]

                                                                                  Get all sites in a shell centered on origin (coords) between radii r-dr and r+dr.

                                                                                  @@ -10626,7 +10635,7 @@

                                                                                  Submodules
                                                                                  -get_neighbors_old(site, r, include_index=False, include_image=False)[source]
                                                                                  +get_neighbors_old(site, r, include_index=False, include_image=False)[source]

                                                                                  Get all neighbors to a site within a sphere of radius r. Excludes the site itself.

                                                                                  @@ -10648,7 +10657,7 @@

                                                                                  Submodules
                                                                                  -get_orderings(mode: Literal['enum', 'sqs'] = 'enum', **kwargs) → list[Structure][source]
                                                                                  +get_orderings(mode: Literal['enum', 'sqs'] = 'enum', **kwargs) → list[Structure][source]

                                                                                  Get list of orderings for a disordered structure. If structure does not contain disorder, the default structure is returned.

                                                                                  @@ -10674,7 +10683,7 @@

                                                                                  Submodules
                                                                                  -get_primitive_structure(tolerance: float = 0.25, use_site_props: bool = False, constrain_latt: list | dict | None = None) → Self[source]
                                                                                  +get_primitive_structure(tolerance: float = 0.25, use_site_props: bool = False, constrain_latt: list | dict | None = None) → Self[source]

                                                                                  Find a smaller unit cell than the input. Sometimes it doesn’t find the smallest possible one, so this method is recursively called until it is unable to find a smaller cell.

                                                                                  @@ -10703,7 +10712,7 @@

                                                                                  Submodules
                                                                                  -get_reduced_structure(reduction_algo: Literal['niggli', 'LLL'] = 'niggli') → Self[source]
                                                                                  +get_reduced_structure(reduction_algo: Literal['niggli', 'LLL'] = 'niggli') → Self[source]

                                                                                  Get a reduced structure.

                                                                                  Parameters:
                                                                                  @@ -10721,7 +10730,7 @@

                                                                                  Submodules
                                                                                  -get_sites_in_sphere(pt: ArrayLike, r: float, include_index: bool = False, include_image: bool = False) → list[PeriodicNeighbor][source]
                                                                                  +get_sites_in_sphere(pt: ArrayLike, r: float, include_index: bool = False, include_image: bool = False) → list[PeriodicNeighbor][source]

                                                                                  Find all sites within a sphere from the point, including a site (if any) sitting on the point itself. This includes sites in other periodic images.

                                                                                  Algorithm:

                                                                                  @@ -10754,7 +10763,7 @@

                                                                                  Submodules
                                                                                  -get_sorted_structure(key: Callable | None = None, reverse: bool = False) → Self | Structure[source]
                                                                                  +get_sorted_structure(key: Callable | None = None, reverse: bool = False) → Self | Structure[source]

                                                                                  Get a sorted copy of the structure. The parameters have the same meaning as in list.sort. By default, sites are sorted by the electronegativity of the species.

                                                                                  @@ -10773,7 +10782,7 @@

                                                                                  Submodules
                                                                                  -get_space_group_info(symprec: float = 0.01, angle_tolerance: float = 5.0) → tuple[str, int][source]
                                                                                  +get_space_group_info(symprec: float = 0.01, angle_tolerance: float = 5.0) → tuple[str, int][source]

                                                                                  Get the spacegroup of a structure.

                                                                                  Parameters:
                                                                                  @@ -10789,7 +10798,7 @@

                                                                                  SubmodulesRaises:
                                                                                    -

                                                                                  • pymatgen.symmetry.analyzer.SymmetryUndetermined if symmetry cannot –

                                                                                    • +

                                                                                  • pymatgen.symmetry.analyzer.SymmetryUndeterminedError if symmetry cannot –

                                                                                  • be determined. This can happen for numerical reasons, for example if –

                                                                                  • atoms are placed unphysically close together. –

                                                                                  @@ -10799,7 +10808,7 @@

                                                                                  Submodules
                                                                                  -get_symmetric_neighbor_list(r: float, sg: str | None, unique: bool = False, numerical_tol: float = 1e-08, exclude_self: bool = True) → tuple[ndarray, ...][source]
                                                                                  +get_symmetric_neighbor_list(r: float, sg: str | None, unique: bool = False, numerical_tol: float = 1e-08, exclude_self: bool = True) → tuple[ndarray, ...][source]

                                                                                  Similar to ‘get_neighbor_list’ with sites=None, but the neighbors are grouped by symmetry. The returned values are a tuple of numpy arrays (center_indices, points_indices, offset_vectors, distances, symmetry_indices). @@ -10848,7 +10857,7 @@

                                                                                  Submodules
                                                                                  -interpolate(end_structure: Self | Structure, nimages: int | Iterable = 10, interpolate_lattices: bool = False, pbc: bool = True, autosort_tol: float = 0, end_amplitude: float = 1) → list[Self][source]
                                                                                  +interpolate(end_structure: Self | Structure, nimages: int | Iterable = 10, interpolate_lattices: bool = False, pbc: bool = True, autosort_tol: float = 0, end_amplitude: float = 1) → list[Self][source]

                                                                                  Interpolate between this structure and end_structure. Useful for construction of NEB inputs. To obtain useful results, the cell setting and order of sites must consistent across the start and end structures.

                                                                                  @@ -10889,19 +10898,19 @@

                                                                                  Submodules
                                                                                  -property is_3d_periodic: bool[source]
                                                                                  +property is_3d_periodic: bool[source]

                                                                                  Whether the Lattice is periodic in all directions.

                                                                                  -property lattice: Lattice[source]
                                                                                  +property lattice: Lattice[source]

                                                                                  Lattice of the structure.

                                                                                  -matches(other: Self | Structure, anonymous: bool = False, **kwargs) → bool[source]
                                                                                  +matches(other: Self | Structure, anonymous: bool = False, **kwargs) → bool[source]

                                                                                  Check whether this structure is similar to another structure. Basically a convenience method to call structure matching.

                                                                                  @@ -10925,20 +10934,20 @@

                                                                                  Submodules
                                                                                  -property pbc: PbcLike[source]
                                                                                  +property pbc: PbcLike[source]

                                                                                  The periodicity of the structure.

                                                                                  -property properties: dict[source]
                                                                                  +property properties: dict[source]

                                                                                  Properties associated with the whole Structure. Note that this information is only guaranteed to be saved if serializing to native pymatgen output formats (JSON/YAML).

                                                                                  -to(filename: PathLike = '', fmt: FileFormats = '', **kwargs) → str[source]
                                                                                  +to(filename: PathLike = '', fmt: FileFormats = '', **kwargs) → str[source]

                                                                                  Output the structure to a file or string.

                                                                                  Parameters:
                                                                                  @@ -10971,7 +10980,7 @@

                                                                                  Submodules
                                                                                  -to_cell(cell_type: Literal['primitive', 'conventional'], **kwargs) → Structure[source]
                                                                                  +to_cell(cell_type: Literal['primitive', 'conventional'], **kwargs) → Structure[source]

                                                                                  Get a cell based on the current structure.

                                                                                  Parameters:
                                                                                  @@ -10992,7 +11001,7 @@

                                                                                  Submodules
                                                                                  -to_conventional(**kwargs) → Structure[source]
                                                                                  +to_conventional(**kwargs) → Structure[source]

                                                                                  Get a conventional cell based on the current structure.

                                                                                  Parameters:
                                                                                  @@ -11010,7 +11019,7 @@

                                                                                  Submodules
                                                                                  -to_primitive(**kwargs) → Structure[source]
                                                                                  +to_primitive(**kwargs) → Structure[source]

                                                                                  Get a primitive cell based on the current structure.

                                                                                  Parameters:
                                                                                  @@ -11028,13 +11037,13 @@

                                                                                  Submodules
                                                                                  -unset_charge() → None[source]
                                                                                  +unset_charge() → None[source]

                                                                                  Reset the charge to None. E.g. to compute it dynamically based on oxidation states.

                                                                                  -property volume: float[source]
                                                                                  +property volume: float[source]

                                                                                  The volume of the structure in Angstrom^3.

                                                                                  @@ -11042,7 +11051,7 @@

                                                                                  Submodules
                                                                                  -class Molecule(species: Sequence[SpeciesLike], coords: Sequence[ArrayLike], charge: float = 0.0, spin_multiplicity: int | None = None, validate_proximity: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, charge_spin_check: bool = True, properties: dict | None = None)[source]
                                                                                  +class Molecule(species: Sequence[SpeciesLike], coords: Sequence[ArrayLike], charge: float = 0.0, spin_multiplicity: int | None = None, validate_proximity: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, charge_spin_check: bool = True, properties: dict | None = None)[source]

                                                                                  Bases: IMolecule, MutableSequence

                                                                                  Mutable Molecule. It has all the methods in IMolecule, and allows a user to perform edits on the molecule.

                                                                                  @@ -11080,7 +11089,7 @@

                                                                                  Submodules
                                                                                  -append(species: CompositionLike, coords: ArrayLike, validate_proximity: bool = False, properties: dict | None = None) → Self[source]
                                                                                  +append(species: CompositionLike, coords: ArrayLike, validate_proximity: bool = False, properties: dict | None = None) → Self[source]

                                                                                  Append a site to the molecule.

                                                                                  Parameters:
                                                                                  @@ -11100,7 +11109,7 @@

                                                                                  Submodules
                                                                                  -apply_operation(symm_op: SymmOp) → Self[source]
                                                                                  +apply_operation(symm_op: SymmOp) → Self[source]

                                                                                  Apply a symmetry operation to the molecule.

                                                                                  Parameters:
                                                                                  @@ -11117,7 +11126,7 @@

                                                                                  Submodules
                                                                                  -calculate(calculator: Literal['gfn2-xtb'] | Calculator = 'gfn2-xtb', verbose: bool = False) → Calculator[source]
                                                                                  +calculate(calculator: Literal['gfn2-xtb'] | Calculator = 'gfn2-xtb', verbose: bool = False) → Calculator[source]

                                                                                  Perform an ASE calculation.

                                                                                  Parameters:
                                                                                  @@ -11137,7 +11146,7 @@

                                                                                  Submodules
                                                                                  -insert(idx: int, species: CompositionLike, coords: ArrayLike, validate_proximity: bool = False, properties: dict | None = None, label: str | None = None) → Self[source]
                                                                                  +insert(idx: int, species: CompositionLike, coords: ArrayLike, validate_proximity: bool = False, properties: dict | None = None, label: str | None = None) → Self[source]

                                                                                  Insert a site to the molecule.

                                                                                  Parameters:
                                                                                  @@ -11159,7 +11168,7 @@

                                                                                  Submodules
                                                                                  -perturb(distance: float) → Self[source]
                                                                                  +perturb(distance: float) → Self[source]

                                                                                  Perform a random perturbation of the sites in a structure to break symmetries.

                                                                                  @@ -11177,7 +11186,7 @@

                                                                                  Submodules
                                                                                  -relax(calculator: str | Calculator = 'gfn2-xtb', optimizer: str | Optimizer = 'FIRE', steps: int = 500, fmax: float = 0.1, opt_kwargs: dict | None = None, return_trajectory: bool = False, verbose: bool = False) → Self | tuple[Self, TrajectoryObserver][source]
                                                                                  +relax(calculator: str | Calculator = 'gfn2-xtb', optimizer: str | Optimizer = 'FIRE', steps: int = 500, fmax: float = 0.1, opt_kwargs: dict | None = None, return_trajectory: bool = False, verbose: bool = False) → Self | tuple[Self, TrajectoryObserver][source]

                                                                                  Perform a molecule relaxation using an ASE calculator.

                                                                                  Parameters:
                                                                                  @@ -11209,7 +11218,7 @@

                                                                                  Submodules
                                                                                  -remove_sites(indices: Sequence[int]) → Self[source]
                                                                                  +remove_sites(indices: Sequence[int]) → Self[source]

                                                                                  Delete sites with at indices.

                                                                                  Parameters:
                                                                                  @@ -11226,7 +11235,7 @@

                                                                                  Submodules
                                                                                  -remove_species(species: Sequence[SpeciesLike]) → Self[source]
                                                                                  +remove_species(species: Sequence[SpeciesLike]) → Self[source]

                                                                                  Remove all occurrences of a species from a molecule.

                                                                                  Parameters:
                                                                                  @@ -11243,7 +11252,7 @@

                                                                                  Submodules
                                                                                  -rotate_sites(indices: Sequence[int] | None = None, theta: float = 0.0, axis: ArrayLike | None = None, anchor: ArrayLike | None = None) → Self[source]
                                                                                  +rotate_sites(indices: Sequence[int] | None = None, theta: float = 0.0, axis: ArrayLike | None = None, anchor: ArrayLike | None = None) → Self[source]

                                                                                  Rotate specific sites by some angle around vector at anchor.

                                                                                  Parameters:
                                                                                  @@ -11266,7 +11275,7 @@

                                                                                  Submodules
                                                                                  -set_charge_and_spin(charge: float, spin_multiplicity: int | None = None) → Self[source]
                                                                                  +set_charge_and_spin(charge: float, spin_multiplicity: int | None = None) → Self[source]

                                                                                  Set the charge and spin multiplicity.

                                                                                  Parameters:
                                                                                  @@ -11289,7 +11298,7 @@

                                                                                  Submodules
                                                                                  -substitute(index: int, func_group: IMolecule | Self | str, bond_order: int = 1) → Self[source]
                                                                                  +substitute(index: int, func_group: IMolecule | Self | str, bond_order: int = 1) → Self[source]

                                                                                  Substitute atom at index with a functional group.

                                                                                  Parameters:
                                                                                  @@ -11326,7 +11335,7 @@

                                                                                  Submodules
                                                                                  -translate_sites(indices: Sequence[int] | None = None, vector: ArrayLike | None = None) → Self[source]
                                                                                  +translate_sites(indices: Sequence[int] | None = None, vector: ArrayLike | None = None) → Self[source]

                                                                                  Translate specific sites by some vector, keeping the sites within the unit cell.

                                                                                  @@ -11350,7 +11359,7 @@

                                                                                  Submodules
                                                                                  -class Neighbor(species: Composition, coords: NDArray, properties: dict | None = None, nn_distance: float = 0.0, index: int = 0, label: str | None = None)[source]
                                                                                  +class Neighbor(species: Composition, coords: NDArray, properties: dict | None = None, nn_distance: float = 0.0, index: int = 0, label: str | None = None)[source]

                                                                                  Bases: Site

                                                                                  Simple Site subclass to contain a neighboring atom that skips all the unnecessary checks for speed. Can be used as a fixed-length tuple of size 3 to retain backwards compatibility with past use cases.

                                                                                  @@ -11372,13 +11381,13 @@

                                                                                  Submodules
                                                                                  -as_dict() → dict[source]
                                                                                  +as_dict() → dict[source]

                                                                                  Note that method calls the super of Site, which is MSONable itself.

                                                                                  -classmethod from_dict(dct: dict) → Site[source]
                                                                                  +classmethod from_dict(dct: dict) → Site[source]

                                                                                  Get a Neighbor from a dict.

                                                                                  Parameters:
                                                                                  @@ -11394,7 +11403,7 @@

                                                                                  Submodules
                                                                                  -class PeriodicNeighbor(species: Composition, coords: NDArray, lattice: Lattice, properties: dict | None = None, nn_distance: float = 0.0, index: int = 0, image: tuple = (0, 0, 0), label: str | None = None)[source]
                                                                                  +class PeriodicNeighbor(species: Composition, coords: NDArray, lattice: Lattice, properties: dict | None = None, nn_distance: float = 0.0, index: int = 0, image: tuple = (0, 0, 0), label: str | None = None)[source]

                                                                                  Bases: PeriodicSite

                                                                                  Simple PeriodicSite subclass to contain a neighboring atom that skips all the unnecessary checks for speed. Can be used as a fixed-length tuple of @@ -11420,19 +11429,19 @@

                                                                                  Submodules
                                                                                  -as_dict() → dict[source]
                                                                                  +as_dict() → dict[source]

                                                                                  Note that method calls the super of Site, which is MSONable itself.

                                                                                  -property coords: NDArray[source]
                                                                                  +property coords: NDArray[source]

                                                                                  Cartesian coords.

                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                  +classmethod from_dict(dct: dict) → Self[source]

                                                                                  Get a PeriodicNeighbor from a dict.

                                                                                  Parameters:
                                                                                  @@ -11448,7 +11457,7 @@

                                                                                  Submodules
                                                                                  -class SiteCollection[source]
                                                                                  +class SiteCollection[source]

                                                                                  Bases: Sequence, ABC

                                                                                  Basic SiteCollection. Essentially a sequence of Sites or PeriodicSites. This serves as a base class for Molecule (a collection of Site, i.e., no @@ -11456,12 +11465,12 @@

                                                                                  Submodules
                                                                                  -DISTANCE_TOLERANCE = 0.5[source]
                                                                                  +DISTANCE_TOLERANCE = 0.5[source]

                                                                                  -add_oxidation_state_by_element(oxidation_states: dict[str, float]) → Self[source]
                                                                                  +add_oxidation_state_by_element(oxidation_states: dict[str, float]) → Self[source]

                                                                                  Add oxidation states.

                                                                                  Parameters:
                                                                                  @@ -11482,7 +11491,7 @@

                                                                                  Submodules
                                                                                  -add_oxidation_state_by_guess(**kwargs) → Self[source]
                                                                                  +add_oxidation_state_by_guess(**kwargs) → Self[source]

                                                                                  Decorates the structure with oxidation state, guessing using Composition.oxi_state_guesses(). If multiple guesses are found we take the first one.

                                                                                  @@ -11495,7 +11504,7 @@

                                                                                  Submodules
                                                                                  -add_oxidation_state_by_site(oxidation_states: list[float]) → Self[source]
                                                                                  +add_oxidation_state_by_site(oxidation_states: list[float]) → Self[source]

                                                                                  Add oxidation states to a structure by site.

                                                                                  Parameters:
                                                                                  @@ -11516,7 +11525,7 @@

                                                                                  Submodules
                                                                                  -add_site_property(property_name: str, values: Sequence | np.ndarray) → Self[source]
                                                                                  +add_site_property(property_name: str, values: Sequence | np.ndarray) → Self[source]

                                                                                  Add a property to a site. Note: This is the preferred method for adding magnetic moments, selective dynamics, and related site-specific properties to a structure/molecule object.

                                                                                  @@ -11545,7 +11554,7 @@

                                                                                  Submodules
                                                                                  -add_spin_by_element(spins: dict[str, float]) → Self[source]
                                                                                  +add_spin_by_element(spins: dict[str, float]) → Self[source]

                                                                                  Add spin states to structure.

                                                                                  Parameters:
                                                                                  @@ -11557,7 +11566,7 @@

                                                                                  Submodules
                                                                                  -add_spin_by_site(spins: Sequence[float]) → Self[source]
                                                                                  +add_spin_by_site(spins: Sequence[float]) → Self[source]

                                                                                  Add spin states to structure by site.

                                                                                  Parameters:
                                                                                  @@ -11568,58 +11577,58 @@

                                                                                  Submodules
                                                                                  -property alphabetical_formula: str[source]
                                                                                  +property alphabetical_formula: str[source]

                                                                                  The formula as a string.

                                                                                  -property atomic_numbers: tuple[int, ...][source]
                                                                                  +property atomic_numbers: tuple[int, ...][source]

                                                                                  Tuple of atomic numbers.

                                                                                  -property cart_coords: ndarray[source]
                                                                                  +property cart_coords: ndarray[source]

                                                                                  An np.array of the Cartesian coordinates of sites in the structure.

                                                                                  -property charge: float[source]
                                                                                  +property charge: float[source]

                                                                                  The net charge of the structure based on oxidation states. If Elements are found, a charge of 0 is assumed.

                                                                                  -property chemical_system: str[source]
                                                                                  +property chemical_system: str[source]

                                                                                  The chemical system of the structure.

                                                                                  -property chemical_system_set: set[str][source]
                                                                                  +property chemical_system_set: set[str][source]

                                                                                  The set of chemical systems in the structure. E.g. {“Al”, “Ga”, “In”, “N”} for a AlGaInN quaternary.

                                                                                  -property composition: Composition[source]
                                                                                  +property composition: Composition[source]

                                                                                  The structure’s corresponding Composition object.

                                                                                  -abstract copy() → Self[source]
                                                                                  +abstract copy() → Self[source]

                                                                                  Get a copy of itself. Concrete subclasses should implement this method.

                                                                                  -property distance_matrix: ndarray[source]
                                                                                  +property distance_matrix: ndarray[source]

                                                                                  The distance matrix between all sites in the structure. For periodic structures, this is overwritten to return the nearest image distance.

                                                                                  @@ -11627,13 +11636,13 @@

                                                                                  Submodules
                                                                                  -property elements: list[Element | Species | DummySpecies][source]
                                                                                  +property elements: list[Element | Species | DummySpecies][source]

                                                                                  The elements in the structure as a list of Element objects.

                                                                                  -extract_cluster(target_sites: list[Site], **kwargs) → list[Site][source]
                                                                                  +extract_cluster(target_sites: list[Site], **kwargs) → list[Site][source]

                                                                                  Extract a cluster of atoms based on bond lengths.

                                                                                  Parameters:
                                                                                  @@ -11650,13 +11659,13 @@

                                                                                  Submodules
                                                                                  -property formula: str[source]
                                                                                  +property formula: str[source]

                                                                                  The formula as a string.

                                                                                  -from_ase_atoms(**kwargs) → Structure[source]
                                                                                  +from_ase_atoms(**kwargs) → Structure[source]

                                                                                  Convert ase.Atoms to pymatgen Structure.

                                                                                  Parameters:
                                                                                  @@ -11670,19 +11679,19 @@

                                                                                  Submodules
                                                                                  -abstract classmethod from_file(filename: str) → None[source]
                                                                                  +abstract classmethod from_file(filename: str) → None[source]

                                                                                  Read in SiteCollection from a filename.

                                                                                  -abstract classmethod from_str(input_string: str, fmt: Any) → None[source]
                                                                                  +abstract classmethod from_str(input_string: str, fmt: Any) → None[source]

                                                                                  Read in SiteCollection from a string.

                                                                                  -get_angle(i: int, j: int, k: int) → float[source]
                                                                                  +get_angle(i: int, j: int, k: int) → float[source]

                                                                                  Get angle specified by three sites.

                                                                                  Parameters:
                                                                                  @@ -11700,7 +11709,7 @@

                                                                                  Submodules
                                                                                  -get_dihedral(i: int, j: int, k: int, l: int) → float[source]
                                                                                  +get_dihedral(i: int, j: int, k: int, l: int) → float[source]

                                                                                  Get dihedral angle specified by four sites.

                                                                                  Parameters:
                                                                                  @@ -11719,7 +11728,7 @@

                                                                                  Submodules
                                                                                  -abstract get_distance(i: int, j: int) → float[source]
                                                                                  +abstract get_distance(i: int, j: int) → float[source]

                                                                                  Get distance between sites at index i and j.

                                                                                  Parameters:
                                                                                  @@ -11736,27 +11745,27 @@

                                                                                  Submodules
                                                                                  -group_by_types() → Iterator[Site | PeriodicSite][source]
                                                                                  +group_by_types() → Iterator[Site | PeriodicSite][source]

                                                                                  Iterate over species grouped by type.

                                                                                  -indices_from_symbol(symbol: str) → tuple[int, ...][source]
                                                                                  +indices_from_symbol(symbol: str) → tuple[int, ...][source]

                                                                                  Get a tuple with the sequential indices of the sites that contain an element with the given chemical symbol.

                                                                                  -property is_ordered: bool[source]
                                                                                  +property is_ordered: bool[source]

                                                                                  Check if structure is ordered, meaning no partial occupancies in any of the sites.

                                                                                  -is_valid(tol: float = 0.5) → bool[source]
                                                                                  +is_valid(tol: float = 0.5) → bool[source]

                                                                                  True if SiteCollection does not contain atoms that are too close together. Note that the distance definition is based on type of SiteCollection. Cartesian distances are used for non-periodic @@ -11776,37 +11785,37 @@

                                                                                  Submodules
                                                                                  -property labels: list[str | None][source]
                                                                                  +property labels: list[str | None][source]

                                                                                  Site labels as a list.

                                                                                  -property n_elems: int[source]
                                                                                  +property n_elems: int[source]

                                                                                  Number of types of atoms.

                                                                                  -property ntypesp: int[source]
                                                                                  +property ntypesp: int[source]

                                                                                  Number of types of atoms.

                                                                                  -property num_sites: int[source]
                                                                                  +property num_sites: int[source]

                                                                                  Number of sites.

                                                                                  -property reduced_formula: str[source]
                                                                                  +property reduced_formula: str[source]

                                                                                  The reduced formula as a string.

                                                                                  -relabel_sites(ignore_uniq: bool = False) → Self[source]
                                                                                  +relabel_sites(ignore_uniq: bool = False) → Self[source]

                                                                                  Relabel sites to ensure they are unique.

                                                                                  Site labels are updated in-place, and relabeled by suffixing _1, _2, …, _n for duplicates. Call Structure.copy().relabel_sites() to avoid modifying the original structure.

                                                                                  @@ -11826,13 +11835,13 @@

                                                                                  Submodules
                                                                                  -remove_oxidation_states() → Self[source]
                                                                                  +remove_oxidation_states() → Self[source]

                                                                                  Removes oxidation states from a structure.

                                                                                  -remove_site_property(property_name: str) → Self[source]
                                                                                  +remove_site_property(property_name: str) → Self[source]

                                                                                  Removes a property to a site.

                                                                                  Parameters:
                                                                                  @@ -11849,13 +11858,13 @@

                                                                                  Submodules
                                                                                  -remove_spin() → Self[source]
                                                                                  +remove_spin() → Self[source]

                                                                                  Remove spin states from structure.

                                                                                  -replace_species(species_mapping: dict[SpeciesLike, SpeciesLike | dict[SpeciesLike, float]], in_place: bool = True) → Self[source]
                                                                                  +replace_species(species_mapping: dict[SpeciesLike, SpeciesLike | dict[SpeciesLike, float]], in_place: bool = True) → Self[source]

                                                                                  Replace species.

                                                                                  Note that this resets the label of any affected site to species_string.

                                                                                  @@ -11880,20 +11889,20 @@

                                                                                  Submodules
                                                                                  -property site_properties: dict[str, Sequence][source]
                                                                                  +property site_properties: dict[str, Sequence][source]

                                                                                  The site properties as a dict of sequences. E.g. {“magmom”: (5, -5), “charge”: (-4, 4)}.

                                                                                  -property sites: list[PeriodicSite] | tuple[PeriodicSite, ...][source]
                                                                                  +property sites: list[PeriodicSite] | tuple[PeriodicSite, ...][source]

                                                                                  The sites in the Structure.

                                                                                  -property species: list[Element | Species][source]
                                                                                  +property species: list[Element | Species][source]

                                                                                  Only works for ordered structures.

                                                                                  Raises:
                                                                                  @@ -11910,27 +11919,27 @@

                                                                                  Submodules
                                                                                  -property species_and_occu: list[Composition][source]
                                                                                  +property species_and_occu: list[Composition][source]

                                                                                  List of species and occupancies at each site of the structure.

                                                                                  -property symbol_set: tuple[str, ...][source]
                                                                                  +property symbol_set: tuple[str, ...][source]

                                                                                  Tuple with the set of chemical symbols. Note that len(symbol_set) == len(types_of_specie).

                                                                                  -abstract to(filename: str = '', fmt: Literal['cif', 'poscar', 'cssr', 'json', 'yaml', 'yml', 'xsf', 'mcsqs', 'res', 'pwmat', ''] = '') → str | None[source]
                                                                                  +abstract to(filename: str = '', fmt: Literal['cif', 'poscar', 'cssr', 'json', 'yaml', 'yml', 'xsf', 'mcsqs', 'res', 'pwmat', ''] = '') → str | None[source]

                                                                                  Generate string representations (cif, json, poscar, ….) of SiteCollections (e.g., molecules / structures). Should return str or None if written to a file.

                                                                                  -to_ase_atoms(**kwargs) → Atoms[source]
                                                                                  +to_ase_atoms(**kwargs) → Atoms[source]

                                                                                  Convert the structure/molecule to an ase.Atoms object.

                                                                                  Parameters:
                                                                                  @@ -11944,19 +11953,19 @@

                                                                                  Submodules
                                                                                  -to_file(filename: str = '', fmt: Literal['cif', 'poscar', 'cssr', 'json', 'yaml', 'yml', 'xsf', 'mcsqs', 'res', 'pwmat', ''] = '') → str | None[source]
                                                                                  +to_file(filename: str = '', fmt: Literal['cif', 'poscar', 'cssr', 'json', 'yaml', 'yml', 'xsf', 'mcsqs', 'res', 'pwmat', ''] = '') → str | None[source]

                                                                                  A more intuitive alias for .to().

                                                                                  -property types_of_specie: tuple[Element | Species | DummySpecies, ...][source]
                                                                                  +property types_of_specie: tuple[Element | Species | DummySpecies, ...][source]

                                                                                  Specie -> Species rename, to maintain backwards compatibility.

                                                                                  -property types_of_species: tuple[Element | Species | DummySpecies, ...][source]
                                                                                  +property types_of_species: tuple[Element | Species | DummySpecies, ...][source]

                                                                                  Tuple of types of species.

                                                                                  @@ -11964,7 +11973,7 @@

                                                                                  Submodules
                                                                                  -class Structure(lattice: ArrayLike | Lattice, species: Sequence[CompositionLike], coords: Sequence[ArrayLike] | np.ndarray, charge: float | None = None, validate_proximity: bool = False, to_unit_cell: bool = False, coords_are_cartesian: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, properties: dict | None = None)[source]
                                                                                  +class Structure(lattice: ArrayLike | Lattice, species: Sequence[CompositionLike], coords: Sequence[ArrayLike] | np.ndarray, charge: float | None = None, validate_proximity: bool = False, to_unit_cell: bool = False, coords_are_cartesian: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, properties: dict | None = None)[source]

                                                                                  Bases: IStructure, MutableSequence

                                                                                  Mutable version of structure.

                                                                                  Create a periodic structure.

                                                                                  @@ -12013,7 +12022,7 @@

                                                                                  Submodules
                                                                                  -append(species: CompositionLike, coords: ArrayLike, coords_are_cartesian: bool = False, validate_proximity: bool = False, properties: dict | None = None) → Self[source]
                                                                                  +append(species: CompositionLike, coords: ArrayLike, coords_are_cartesian: bool = False, validate_proximity: bool = False, properties: dict | None = None) → Self[source]

                                                                                  Append a site to the structure.

                                                                                  Parameters:
                                                                                  @@ -12035,7 +12044,7 @@

                                                                                  Submodules
                                                                                  -apply_operation(symm_op: SymmOp, fractional: bool = False) → Self[source]
                                                                                  +apply_operation(symm_op: SymmOp, fractional: bool = False) → Self[source]

                                                                                  Apply a symmetry operation to the structure in place and return the modified structure. The lattice is operated on by the rotation matrix only. Coords are operated in full and then transformed to the new lattice.

                                                                                  @@ -12059,7 +12068,7 @@

                                                                                  Submodules
                                                                                  -apply_strain(strain: ArrayLike, inplace: bool = True) → Self[source]
                                                                                  +apply_strain(strain: ArrayLike, inplace: bool = True) → Self[source]

                                                                                  Apply a strain to the lattice.

                                                                                  Parameters:
                                                                                  @@ -12084,7 +12093,7 @@

                                                                                  Submodules
                                                                                  -calculate(calculator: str | Calculator = 'm3gnet', verbose: bool = False) → Calculator[source]
                                                                                  +calculate(calculator: str | Calculator = 'm3gnet', verbose: bool = False) → Calculator[source]

                                                                                  Perform an ASE calculation.

                                                                                  Parameters:
                                                                                  @@ -12105,7 +12114,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_prototype(prototype: str, species: Sequence, **kwargs) → Self[source]
                                                                                  +classmethod from_prototype(prototype: str, species: Sequence, **kwargs) → Self[source]

                                                                                  Rapidly construct common prototype structures.

                                                                                  Parameters:
                                                                                  @@ -12127,7 +12136,7 @@

                                                                                  Submodules
                                                                                  -insert(idx: int, species: CompositionLike, coords: ArrayLike, coords_are_cartesian: bool = False, validate_proximity: bool = False, properties: dict | None = None, label: str | None = None) → Self[source]
                                                                                  +insert(idx: int, species: CompositionLike, coords: ArrayLike, coords_are_cartesian: bool = False, validate_proximity: bool = False, properties: dict | None = None, label: str | None = None) → Self[source]

                                                                                  Insert a site to the structure.

                                                                                  Parameters:
                                                                                  @@ -12151,13 +12160,13 @@

                                                                                  Submodules
                                                                                  -property lattice: Lattice[source]
                                                                                  +property lattice: Lattice[source]

                                                                                  Lattice associated with structure.

                                                                                  -make_supercell(scaling_matrix: ArrayLike, to_unit_cell: bool = True, in_place: bool = True) → Self[source]
                                                                                  +make_supercell(scaling_matrix: ArrayLike, to_unit_cell: bool = True, in_place: bool = True) → Self[source]

                                                                                  Create a supercell.

                                                                                  Parameters:
                                                                                  @@ -12194,7 +12203,7 @@

                                                                                  Submodules
                                                                                  -merge_sites(tol: float = 0.01, mode: Literal['sum', 'delete', 'average'] = 'sum') → Self[source]
                                                                                  +merge_sites(tol: float = 0.01, mode: Literal['sum', 'delete', 'average'] = 'sum') → Self[source]

                                                                                  Merges sites (adding occupancies) within tol of each other. Removes site properties.

                                                                                  @@ -12218,7 +12227,7 @@

                                                                                  Submodules
                                                                                  -perturb(distance: float, min_distance: float | None = None) → Self[source]
                                                                                  +perturb(distance: float, min_distance: float | None = None) → Self[source]

                                                                                  Perform a random perturbation of the sites in a structure to break symmetries. Modifies the structure in place.

                                                                                  @@ -12242,7 +12251,7 @@

                                                                                  Submodules
                                                                                  -relax(calculator: str | Calculator = 'm3gnet', relax_cell: bool = True, optimizer: str | Optimizer = 'FIRE', steps: int = 500, fmax: float = 0.1, stress_weight: float = 0.01, opt_kwargs: dict | None = None, return_trajectory: bool = False, verbose: bool = False) → Structure | tuple[Structure, TrajectoryObserver | Trajectory][source]
                                                                                  +relax(calculator: str | Calculator = 'm3gnet', relax_cell: bool = True, optimizer: str | Optimizer = 'FIRE', steps: int = 500, fmax: float = 0.1, stress_weight: float = 0.01, opt_kwargs: dict | None = None, return_trajectory: bool = False, verbose: bool = False) → Structure | tuple[Structure, TrajectoryObserver | Trajectory][source]

                                                                                  Perform a crystal structure relaxation using an ASE calculator.

                                                                                  Parameters:
                                                                                  @@ -12277,7 +12286,7 @@

                                                                                  Submodules
                                                                                  -remove_sites(indices: Sequence[int | None]) → Self[source]
                                                                                  +remove_sites(indices: Sequence[int | None]) → Self[source]

                                                                                  Delete sites with at indices.

                                                                                  Parameters:
                                                                                  @@ -12294,7 +12303,7 @@

                                                                                  Submodules
                                                                                  -remove_species(species: Sequence[SpeciesLike]) → Self[source]
                                                                                  +remove_species(species: Sequence[SpeciesLike]) → Self[source]

                                                                                  Remove all occurrences of several species from a structure.

                                                                                  Parameters:
                                                                                  @@ -12311,7 +12320,7 @@

                                                                                  Submodules
                                                                                  -replace(idx: int, species: CompositionLike, coords: ArrayLike | None = None, coords_are_cartesian: bool = False, properties: dict | None = None, label: str | None = None) → Self[source]
                                                                                  +replace(idx: int, species: CompositionLike, coords: ArrayLike | None = None, coords_are_cartesian: bool = False, properties: dict | None = None, label: str | None = None) → Self[source]

                                                                                  Replace a single site. Takes either a species or a dict of species and occupations.

                                                                                  @@ -12338,7 +12347,7 @@

                                                                                  Submodules
                                                                                  -rotate_sites(indices: list[int] | None = None, theta: float = 0.0, axis: ArrayLike | None = None, anchor: ArrayLike | None = None, to_unit_cell: bool = True) → Self[source]
                                                                                  +rotate_sites(indices: list[int] | None = None, theta: float = 0.0, axis: ArrayLike | None = None, anchor: ArrayLike | None = None, to_unit_cell: bool = True) → Self[source]

                                                                                  Rotate specific sites by some angle around vector at anchor. Modifies the structure in place.

                                                                                  @@ -12363,7 +12372,7 @@

                                                                                  Submodules
                                                                                  -scale_lattice(volume: float) → Self[source]
                                                                                  +scale_lattice(volume: float) → Self[source]

                                                                                  Perform scaling of the lattice vectors so that length proportions and angles are preserved.

                                                                                  @@ -12381,7 +12390,7 @@

                                                                                  Submodules
                                                                                  -set_charge(new_charge: float = 0.0) → Self[source]
                                                                                  +set_charge(new_charge: float = 0.0) → Self[source]

                                                                                  Set the overall structure charge.

                                                                                  Parameters:
                                                                                  @@ -12398,7 +12407,7 @@

                                                                                  Submodules
                                                                                  -sort(key: Callable | None = None, reverse: bool = False) → Self[source]
                                                                                  +sort(key: Callable | None = None, reverse: bool = False) → Self[source]

                                                                                  Sort a structure in place. The parameters have the same meaning as in list.sort(). By default, sites are sorted by the electronegativity of the species. The difference between this method and @@ -12425,7 +12434,7 @@

                                                                                  Submodules
                                                                                  -substitute(index: int, func_group: IMolecule | Molecule | str, bond_order: int = 1) → Self[source]
                                                                                  +substitute(index: int, func_group: IMolecule | Molecule | str, bond_order: int = 1) → Self[source]

                                                                                  Substitute atom at index with a functional group.

                                                                                  Parameters:
                                                                                  @@ -12462,7 +12471,7 @@

                                                                                  Submodules
                                                                                  -translate_sites(indices: int | Sequence[int], vector: ArrayLike, frac_coords: bool = True, to_unit_cell: bool = True) → Self[source]
                                                                                  +translate_sites(indices: int | Sequence[int], vector: ArrayLike, frac_coords: bool = True, to_unit_cell: bool = True) → Self[source]

                                                                                  Translate specific sites by some vector, keeping the sites within the unit cell. Modifies the structure in place.

                                                                                  @@ -12490,7 +12499,7 @@

                                                                                  Submodules
                                                                                  -exception StructureError[source]
                                                                                  +exception StructureError[source]

                                                                                  Bases: Exception

                                                                                  Exception class for Structure. Raised when the structure has problems, e.g. atoms that are too close.

                                                                                  @@ -12514,7 +12523,7 @@

                                                                                  Submodules
                                                                                  -class ReconstructionGenerator(initial_structure: Structure, min_slab_size: float, min_vacuum_size: float, reconstruction_name: str)[source]
                                                                                  +class ReconstructionGenerator(initial_structure: Structure, min_slab_size: float, min_vacuum_size: float, reconstruction_name: str)[source]

                                                                                  Bases: object

                                                                                  Build a reconstructed Slab from a given initial Structure.

                                                                                  This class needs a pre-defined dictionary specifying the parameters @@ -12522,7 +12531,7 @@

                                                                                  Submodules
                                                                                  -slabgen_params[source]
                                                                                  +slabgen_params[source]

                                                                                  Parameters for the SlabGenerator.

                                                                                  Type:
                                                                                  @@ -12533,7 +12542,7 @@

                                                                                  Submodules
                                                                                  -trans_matrix[source]
                                                                                  +trans_matrix[source]

                                                                                  A 3x3 transformation matrix to generate the reconstructed slab. Only the a and b lattice vectors are actually changed while the c vector remains the same. @@ -12547,7 +12556,7 @@

                                                                                  Submodules
                                                                                  -reconstruction_json[source]
                                                                                  +reconstruction_json[source]

                                                                                  The full JSON or dictionary containing the instructions for building the slab.

                                                                                  @@ -12660,7 +12669,7 @@

                                                                                  Submodules
                                                                                  -build_slabs() → list[Slab][source]
                                                                                  +build_slabs() → list[Slab][source]
                                                                                  Build reconstructed Slabs by:

                                                                                  1. Obtaining the unreconstructed Slab using the specified @@ -12683,7 +12692,7 @@

                                                                                    Submodules
                                                                                    -get_unreconstructed_slabs() → list[Slab][source]
                                                                                    +get_unreconstructed_slabs() → list[Slab][source]

                                                                                    Generate the unreconstructed (super) Slabs.

                                                                                    TODO (@DanielYang59): this should be a private method.

                                                                                  @@ -12692,7 +12701,7 @@

                                                                                  Submodules
                                                                                  -class Slab(lattice: Lattice | np.ndarray, species: Sequence[Any], coords: np.ndarray, miller_index: MillerIndex, oriented_unit_cell: Structure, shift: float, scale_factor: np.ndarray, reorient_lattice: bool = True, validate_proximity: bool = False, to_unit_cell: bool = False, reconstruction: str | None = None, coords_are_cartesian: bool = False, site_properties: dict | None = None, energy: float | None = None)[source]
                                                                                  +class Slab(lattice: Lattice | np.ndarray, species: Sequence[Any], coords: np.ndarray, miller_index: MillerIndex, oriented_unit_cell: Structure, shift: float, scale_factor: np.ndarray, reorient_lattice: bool = True, validate_proximity: bool = False, to_unit_cell: bool = False, reconstruction: str | None = None, coords_are_cartesian: bool = False, site_properties: dict | None = None, energy: float | None = None)[source]

                                                                                  Bases: Structure

                                                                                  Hold information for a Slab, with additional attributes pertaining to slabs, but the init method does not @@ -12753,7 +12762,7 @@

                                                                                  Submodules
                                                                                  -add_adsorbate_atom(indices: list[int], species: str | Element | Species, distance: float, specie: Species | Element | str | None = None) → Self[source]
                                                                                  +add_adsorbate_atom(indices: list[int], species: str | Element | Species, distance: float, specie: Species | Element | str | None = None) → Self[source]

                                                                                  Add adsorbate onto the Slab, along the c lattice vector.

                                                                                  Parameters:
                                                                                  @@ -12777,19 +12786,19 @@

                                                                                  Submodules
                                                                                  -as_dict(**kwargs) → dict[source]
                                                                                  +as_dict(**kwargs) → dict[source]

                                                                                  MSONable dict.

                                                                                  -property center_of_mass: ndarray[source]
                                                                                  +property center_of_mass: ndarray[source]

                                                                                  The center of mass of the Slab in fractional coordinates.

                                                                                  -copy(site_properties: dict[str, Any] | None = None) → Self[source]
                                                                                  +copy(site_properties: dict[str, Any] | None = None) → Self[source]

                                                                                  Get a copy of the Slab, with options to update site properties.

                                                                                  Parameters:
                                                                                  @@ -12805,7 +12814,7 @@

                                                                                  Submodules
                                                                                  -property dipole: ndarray[source]
                                                                                  +property dipole: ndarray[source]

                                                                                  The dipole moment of the Slab in the direction of the surface normal.

                                                                                  Note that the Slab must be oxidation state decorated for this to work properly. Otherwise, the Slab will always have a dipole moment of 0.

                                                                                  @@ -12813,7 +12822,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                                  +classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                                  Parameters:

                                                                                  dct – dict.

                                                                                  @@ -12829,7 +12838,7 @@

                                                                                  Submodules
                                                                                  -get_orthogonal_c_slab() → Self[source]
                                                                                  +get_orthogonal_c_slab() → Self[source]

                                                                                  Generate a Slab where the normal (c lattice vector) is forced to be orthogonal to the surface a and b lattice vectors.

                                                                                  Note that this breaks inherent symmetries in the slab.

                                                                                  @@ -12841,7 +12850,7 @@

                                                                                  Submodules
                                                                                  -get_sorted_structure(key=None, reverse: bool = False) → Self[source]
                                                                                  +get_sorted_structure(key=None, reverse: bool = False) → Self[source]

                                                                                  Get a sorted copy of the structure. The parameters have the same meaning as in list.sort. By default, sites are sorted by the electronegativity of the species. Note that Slab has to override this @@ -12861,7 +12870,7 @@

                                                                                  Submodules
                                                                                  -get_surface_sites(tag: bool = False) → dict[str, list][source]
                                                                                  +get_surface_sites(tag: bool = False) → dict[str, list][source]

                                                                                  Get the surface sites and their indices in a dictionary. Useful for analysis involving broken bonds and for finding adsorption sites.

                                                                                  The oriented unit cell of the slab will determine the @@ -12887,7 +12896,7 @@

                                                                                  Submodules
                                                                                  -get_symmetric_site(point: ArrayLike, cartesian: bool = False) → ArrayLike[source]
                                                                                  +get_symmetric_site(point: ArrayLike, cartesian: bool = False) → ArrayLike[source]

                                                                                  Use symmetry operations to find an equivalent site on the other side of the slab. Works mainly for slabs with Laue symmetry.

                                                                                  This is useful for retaining the non-polar and @@ -12915,7 +12924,7 @@

                                                                                  Submodules
                                                                                  -get_tasker2_slabs(tol: float = 0.01, same_species_only: bool = True) → list[Self][source]
                                                                                  +get_tasker2_slabs(tol: float = 0.01, same_species_only: bool = True) → list[Self][source]

                                                                                  Get a list of slabs that have been Tasker 2 corrected.

                                                                                  Parameters:
                                                                                  @@ -12938,7 +12947,7 @@

                                                                                  Submodules
                                                                                  -is_polar(tol_dipole_per_unit_area: float = 0.001) → bool[source]
                                                                                  +is_polar(tol_dipole_per_unit_area: float = 0.001) → bool[source]

                                                                                  Check if the Slab is polar by computing the normalized dipole per unit area. Normalized dipole per unit area is used as it is more reliable than using the absolute value, which varies with surface area.

                                                                                  @@ -12954,7 +12963,7 @@

                                                                                  Submodules
                                                                                  -is_symmetric(symprec: float = 0.1) → bool[source]
                                                                                  +is_symmetric(symprec: float = 0.1) → bool[source]
                                                                                  Check if Slab is symmetric, i.e., contains inversion, mirror on (hkl) plane,

                                                                                  or screw axis (rotation and translation) about [hkl].

                                                                                  @@ -12974,19 +12983,19 @@

                                                                                  Submodules
                                                                                  -property normal: ndarray[source]
                                                                                  +property normal: ndarray[source]

                                                                                  The surface normal vector of the Slab, normalized to unit length.

                                                                                  -property surface_area: float[source]
                                                                                  +property surface_area: float[source]

                                                                                  The surface area of the Slab.

                                                                                  -symmetrically_add_atom(species: str | Element | Species, point: ArrayLike, specie: str | Element | Species | None = None, coords_are_cartesian: bool = False) → None[source]
                                                                                  +symmetrically_add_atom(species: str | Element | Species, point: ArrayLike, specie: str | Element | Species | None = None, coords_are_cartesian: bool = False) → None[source]

                                                                                  Add a species at a selected site in a Slab. Will also add an equivalent site on the other side to maintain symmetry.

                                                                                  @@ -13003,7 +13012,7 @@

                                                                                  Submodules
                                                                                  -symmetrically_remove_atoms(indices: list[int]) → None[source]
                                                                                  +symmetrically_remove_atoms(indices: list[int]) → None[source]

                                                                                  Remove sites from a list of indices. Will also remove the equivalent site on the other side of the slab to maintain symmetry.

                                                                                  @@ -13020,7 +13029,7 @@

                                                                                  Submodules
                                                                                  -class SlabGenerator(initial_structure: Structure, miller_index: MillerIndex, min_slab_size: float, min_vacuum_size: float, lll_reduce: bool = False, center_slab: bool = False, in_unit_planes: bool = False, primitive: bool = True, max_normal_search: int | None = None, reorient_lattice: bool = True)[source]
                                                                                  +class SlabGenerator(initial_structure: Structure, miller_index: MillerIndex, min_slab_size: float, min_vacuum_size: float, lll_reduce: bool = False, center_slab: bool = False, in_unit_planes: bool = False, primitive: bool = True, max_normal_search: int | None = None, reorient_lattice: bool = True)[source]

                                                                                  Bases: object

                                                                                  Generate different slabs using shift values determined by where a unique termination can be found, along with other criteria such as where a @@ -13028,7 +13037,7 @@

                                                                                  Submodules
                                                                                  -oriented_unit_cell[source]
                                                                                  +oriented_unit_cell[source]

                                                                                  An oriented unit cell of the parent structure.

                                                                                  Type:
                                                                                  @@ -13039,7 +13048,7 @@

                                                                                  Submodules
                                                                                  -parent[source]
                                                                                  +parent[source]

                                                                                  Parent structure from which Slab was derived.

                                                                                  Type:
                                                                                  @@ -13050,7 +13059,7 @@

                                                                                  Submodules
                                                                                  -lll_reduce[source]
                                                                                  +lll_reduce[source]

                                                                                  Whether the slabs will be orthogonalized.

                                                                                  Type:
                                                                                  @@ -13061,7 +13070,7 @@

                                                                                  Submodules
                                                                                  -center_slab[source]
                                                                                  +center_slab[source]

                                                                                  Whether the slabs will be centered in the slab-vacuum system.

                                                                                  Type:
                                                                                  @@ -13072,7 +13081,7 @@

                                                                                  Submodules
                                                                                  -slab_scale_factor[source]
                                                                                  +slab_scale_factor[source]

                                                                                  Scale factor that brings the parent cell to the surface cell.

                                                                                  @@ -13084,7 +13093,7 @@

                                                                                  Submodules
                                                                                  -miller_index[source]
                                                                                  +miller_index[source]

                                                                                  Miller index of plane parallel to surface.

                                                                                  Type:
                                                                                  @@ -13095,7 +13104,7 @@

                                                                                  Submodules
                                                                                  -min_slab_size[source]
                                                                                  +min_slab_size[source]

                                                                                  Minimum size of layers containing atoms, in angstroms.

                                                                                  Type:
                                                                                  @@ -13106,7 +13115,7 @@

                                                                                  Submodules
                                                                                  -min_vac_size[source]
                                                                                  +min_vac_size[source]

                                                                                  Minimum vacuum layer size, in angstroms.

                                                                                  Type:
                                                                                  @@ -13165,7 +13174,7 @@

                                                                                  Submodules
                                                                                  -get_slab(shift: float = 0, tol: float = 0.1, energy: float | None = None) → Slab[source]
                                                                                  +get_slab(shift: float = 0, tol: float = 0.1, energy: float | None = None) → Slab[source]
                                                                                  [Private method] Generate a slab based on a given termination

                                                                                  coordinate along the lattice c direction.

                                                                                  @@ -13191,7 +13200,7 @@

                                                                                  Submodules
                                                                                  -get_slabs(bonds: dict[tuple[Species | Element, Species | Element], float] | None = None, ftol: float = 0.1, tol: float = 0.1, max_broken_bonds: int = 0, symmetrize: bool = False, repair: bool = False, ztol: float = 0) → list[Slab][source]
                                                                                  +get_slabs(bonds: dict[tuple[Species | Element, Species | Element], float] | None = None, ftol: float = 0.1, tol: float = 0.1, max_broken_bonds: int = 0, symmetrize: bool = False, repair: bool = False, ztol: float = 0, filter_out_sym_slabs: bool = True) → list[Slab][source]

                                                                                  Generate slabs with shift values calculated from the internal gen_possible_terminations func. If the user decide to avoid breaking any polyhedral bond (by setting bonds), any shift value that do so @@ -13215,6 +13224,7 @@

                                                                                  SubmodulesReturns: @@ -13232,7 +13242,7 @@

                                                                                  Submodules
                                                                                  -move_to_other_side(init_slab: Slab, index_of_sites: list[int]) → Slab[source]
                                                                                  +move_to_other_side(init_slab: Slab, index_of_sites: list[int]) → Slab[source]

                                                                                  Move surface sites to the opposite surface of the Slab.

                                                                                  If a selected site resides on the top half of the Slab, it would be moved to the bottom side, and vice versa. @@ -13262,7 +13272,7 @@

                                                                                  Submodules
                                                                                  -nonstoichiometric_symmetrized_slab(init_slab: Slab) → list[Slab][source]
                                                                                  +nonstoichiometric_symmetrized_slab(init_slab: Slab) → list[Slab][source]

                                                                                  Symmetrize the two surfaces of a Slab, but may break the stoichiometry.

                                                                                  How it works:

                                                                                  1. Check whether two surfaces of the slab are equivalent. @@ -13288,7 +13298,7 @@

                                                                                  Submodules
                                                                                  -repair_broken_bonds(slab: Slab, bonds: dict[tuple[Species | Element, Species | Element], float]) → Slab[source]
                                                                                  +repair_broken_bonds(slab: Slab, bonds: dict[tuple[Species | Element, Species | Element], float]) → Slab[source]

                                                                                  Repair broken bonds (specified by the bonds parameter) due to slab cleaving, and repair them by moving undercoordinated atoms to the other surface.

                                                                                  @@ -13321,7 +13331,7 @@

                                                                                  Submodules
                                                                                  -center_slab(slab: Structure) → Structure[source]
                                                                                  +center_slab(slab: Structure) → Structure[source]

                                                                                  Relocate the slab to the center such that its center (the slab region) is close to z=0.5.

                                                                                  This makes it easier to find surface sites and apply @@ -13352,7 +13362,7 @@

                                                                                  Submodules
                                                                                  -generate_all_slabs(structure: Structure, max_index: int, min_slab_size: float, min_vacuum_size: float, bonds: dict | None = None, tol: float = 0.1, ftol: float = 0.1, max_broken_bonds: int = 0, lll_reduce: bool = False, center_slab: bool = False, primitive: bool = True, max_normal_search: int | None = None, symmetrize: bool = False, repair: bool = False, include_reconstructions: bool = False, in_unit_planes: bool = False) → list[Slab][source]
                                                                                  +generate_all_slabs(structure: Structure, max_index: int, min_slab_size: float, min_vacuum_size: float, bonds: dict | None = None, tol: float = 0.1, ftol: float = 0.1, max_broken_bonds: int = 0, lll_reduce: bool = False, center_slab: bool = False, primitive: bool = True, max_normal_search: int | None = None, symmetrize: bool = False, repair: bool = False, include_reconstructions: bool = False, in_unit_planes: bool = False) → list[Slab][source]

                                                                                  Find all unique Slabs up to a given Miller index.

                                                                                  Slabs oriented along certain Miller indices may be equivalent to other Miller indices under symmetry operations. To avoid @@ -13419,13 +13429,13 @@

                                                                                  Submodules
                                                                                  -get_d(slab: Slab) → float[source]
                                                                                  +get_d(slab: Slab) → float[source]

                                                                                  Determine the z-spacing between the bottom two layers for a Slab.

                                                                                  -get_slab_regions(slab: Slab, blength: float = 3.5) → list[tuple[float, float]][source]
                                                                                  +get_slab_regions(slab: Slab, blength: float = 3.5) → list[tuple[float, float]][source]

                                                                                  Find the z-ranges for the slab region.

                                                                                  Useful for discerning where the slab ends and vacuum begins if the slab is not fully within the cell.

                                                                                  @@ -13445,7 +13455,7 @@

                                                                                  Submodules
                                                                                  -get_symmetrically_distinct_miller_indices(structure: Structure, max_index: int, return_hkil: bool = False) → list[source]
                                                                                  +get_symmetrically_distinct_miller_indices(structure: Structure, max_index: int, return_hkil: bool = False) → list[source]

                                                                                  Find all symmetrically distinct indices below a certain max-index for a given structure. Analysis is based on the symmetry of the reciprocal lattice of the structure.

                                                                                  @@ -13465,7 +13475,7 @@

                                                                                  Submodules
                                                                                  -get_symmetrically_equivalent_miller_indices(structure: Structure, miller_index: tuple[int, ...], return_hkil: bool = True, system: CrystalSystem | None = None) → list[source]
                                                                                  +get_symmetrically_equivalent_miller_indices(structure: Structure, miller_index: tuple[int, ...], return_hkil: bool = True, system: CrystalSystem | None = None) → list[source]

                                                                                  Get indices for all equivalent sites within a given structure. Analysis is based on the symmetry of its reciprocal lattice.

                                                                                  @@ -13484,7 +13494,7 @@

                                                                                  Submodules
                                                                                  -hkl_transformation(transf: np.ndarray, miller_index: MillerIndex) → Tuple3Ints[source]
                                                                                  +hkl_transformation(transf: np.ndarray, miller_index: MillerIndex) → Tuple3Ints[source]

                                                                                  Transform the Miller index from setting A to B with a transformation matrix.

                                                                                  Parameters:
                                                                                  @@ -13498,7 +13508,7 @@

                                                                                  Submodules
                                                                                  -miller_index_from_sites(lattice: Lattice | ArrayLike, coords: ArrayLike, coords_are_cartesian: bool = True, round_dp: int = 4, verbose: bool = True) → Tuple3Ints[source]
                                                                                  +miller_index_from_sites(lattice: Lattice | ArrayLike, coords: ArrayLike, coords_are_cartesian: bool = True, round_dp: int = 4, verbose: bool = True) → Tuple3Ints[source]

                                                                                  Get the Miller index of a plane, determined by a given set of coordinates.

                                                                                  A minimum of 3 sets of coordinates are required. If more than 3 coordinates are given, the plane that minimises the distance to all @@ -13533,7 +13543,7 @@

                                                                                  Submodules
                                                                                  -class SquareTensor(input_array: NDArray, vscale: NDArray | None = None)[source]
                                                                                  +class SquareTensor(input_array: NDArray, vscale: NDArray | None = None)[source]

                                                                                  Bases: Tensor

                                                                                  Base class for doing useful general operations on second rank tensors (stress, strain etc.).

                                                                                  @@ -13552,13 +13562,13 @@

                                                                                  Submodules
                                                                                  -property det: Self[source]
                                                                                  +property det: Self[source]

                                                                                  Shorthand for the determinant of the SquareTensor.

                                                                                  -get_scaled(scale_factor: float) → Self[source]
                                                                                  +get_scaled(scale_factor: float) → Self[source]

                                                                                  Scales the tensor by a certain multiplicative scale factor.

                                                                                  Parameters:
                                                                                  @@ -13570,13 +13580,13 @@

                                                                                  Submodules
                                                                                  -property inv: Self[source]
                                                                                  +property inv: Self[source]

                                                                                  Shorthand for matrix inverse on SquareTensor.

                                                                                  -is_rotation(tol: float = 0.001, include_improper: bool = True) → bool[source]
                                                                                  +is_rotation(tol: float = 0.001, include_improper: bool = True) → bool[source]

                                                                                  Test to see if tensor is a valid rotation matrix, performs a test to check whether the inverse is equal to the transpose and if the determinant is equal to one within the specified @@ -13596,13 +13606,13 @@

                                                                                  Submodules
                                                                                  -polar_decomposition(side: str = 'right') → tuple[source]
                                                                                  +polar_decomposition(side: str = 'right') → tuple[source]

                                                                                  Calculate matrices for polar decomposition.

                                                                                  -property principal_invariants: NDArray[source]
                                                                                  +property principal_invariants: NDArray[source]

                                                                                  A list of principal invariants for the tensor, which are the values of the coefficients of the characteristic polynomial for the matrix.

                                                                                  @@ -13610,7 +13620,7 @@

                                                                                  Submodules
                                                                                  -refine_rotation() → Self[source]
                                                                                  +refine_rotation() → Self[source]

                                                                                  Helper method for refining rotation matrix by ensuring that second and third rows are perpendicular to the first. Gets new y vector from an orthogonal projection of x onto y @@ -13627,7 +13637,7 @@

                                                                                  Submodules
                                                                                  -property trans: Self[source]
                                                                                  +property trans: Self[source]

                                                                                  Shorthand for transpose on SquareTensor.

                                                                                  @@ -13635,7 +13645,7 @@

                                                                                  Submodules
                                                                                  -class Tensor(input_array: NDArray, vscale: NDArray | None = None, check_rank: int | None = None)[source]
                                                                                  +class Tensor(input_array: NDArray, vscale: NDArray | None = None, check_rank: int | None = None)[source]

                                                                                  Bases: ndarray, MSONable

                                                                                  Base class for doing useful general operations on Nth order tensors, without restrictions on the type (stress, elastic, strain, piezo, etc.).

                                                                                  @@ -13656,7 +13666,7 @@

                                                                                  Submodules
                                                                                  -as_dict(voigt: bool = False) → dict[source]
                                                                                  +as_dict(voigt: bool = False) → dict[source]

                                                                                  Serializes the tensor object.

                                                                                  Parameters:
                                                                                  @@ -13674,7 +13684,7 @@

                                                                                  Submodules
                                                                                  -average_over_unit_sphere(quad: dict | None = None) → Self[source]
                                                                                  +average_over_unit_sphere(quad: dict | None = None) → Self[source]

                                                                                  Average the tensor projection over the unit with option for custom quadrature.

                                                                                  Parameters:
                                                                                  @@ -13690,7 +13700,7 @@

                                                                                  Submodules
                                                                                  -convert_to_ieee(structure: Structure, initial_fit: bool = True, refine_rotation: bool = True) → Self[source]
                                                                                  +convert_to_ieee(structure: Structure, initial_fit: bool = True, refine_rotation: bool = True) → Self[source]

                                                                                  Given a structure associated with a tensor, attempts a calculation of the tensor in IEEE format according to the 1987 IEEE standards.

                                                                                  @@ -13714,13 +13724,13 @@

                                                                                  Submodules
                                                                                  -einsum_sequence(other_arrays: NDArray, einsum_string: str | None = None) → NDArray[source]
                                                                                  +einsum_sequence(other_arrays: NDArray, einsum_string: str | None = None) → NDArray[source]

                                                                                  Calculate the result of an einstein summation expression.

                                                                                  -fit_to_structure(structure: Structure, symprec: float = 0.1)[source]
                                                                                  +fit_to_structure(structure: Structure, symprec: float = 0.1)[source]

                                                                                  Get a tensor that is invariant with respect to symmetry operations corresponding to a structure.

                                                                                  @@ -13737,7 +13747,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                  +classmethod from_dict(dct: dict) → Self[source]

                                                                                  Instantiate Tensors from dicts (using MSONable API).

                                                                                  Returns:
                                                                                  @@ -13751,7 +13761,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_values_indices(values: list[float], indices: NDArray, populate: bool = False, structure: Structure | None = None, voigt_rank: int | None = None, vsym: bool = True, verbose: bool = False) → Self[source]
                                                                                  +classmethod from_values_indices(values: list[float], indices: NDArray, populate: bool = False, structure: Structure | None = None, voigt_rank: int | None = None, vsym: bool = True, verbose: bool = False) → Self[source]

                                                                                  Create a tensor from values and indices, with options for populating the remainder of the tensor.

                                                                                  @@ -13777,7 +13787,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_voigt(voigt_input: NDArray) → Self[source]
                                                                                  +classmethod from_voigt(voigt_input: NDArray) → Self[source]

                                                                                  Constructor based on the voigt notation vector or matrix.

                                                                                  Parameters:
                                                                                  @@ -13788,7 +13798,7 @@

                                                                                  Submodules
                                                                                  -get_grouped_indices(voigt: bool = False, **kwargs) → list[list][source]
                                                                                  +get_grouped_indices(voigt: bool = False, **kwargs) → list[list][source]

                                                                                  Get index sets for equivalent tensor values.

                                                                                  Parameters:
                                                                                  @@ -13817,7 +13827,7 @@

                                                                                  Submodules
                                                                                  -static get_ieee_rotation(structure: Structure, refine_rotation: bool = True) → SquareTensor[source]
                                                                                  +static get_ieee_rotation(structure: Structure, refine_rotation: bool = True) → SquareTensor[source]

                                                                                  Given a structure associated with a tensor, determines the rotation matrix for IEEE conversion according to the 1987 IEEE standards.

                                                                                  @@ -13835,7 +13845,7 @@

                                                                                  Submodules
                                                                                  -get_symbol_dict(voigt: bool = True, zero_index: bool = False, **kwargs) → dict[str, NDArray][source]
                                                                                  +get_symbol_dict(voigt: bool = True, zero_index: bool = False, **kwargs) → dict[str, NDArray][source]

                                                                                  Create a summary dict for tensor with associated symbol.

                                                                                  Parameters:
                                                                                  @@ -13867,7 +13877,7 @@

                                                                                  Submodules
                                                                                  -static get_voigt_dict(rank: int) → dict[tuple[int, ...], tuple[int, ...]][source]
                                                                                  +static get_voigt_dict(rank: int) → dict[tuple[int, ...], tuple[int, ...]][source]

                                                                                  Get a dictionary that maps indices in the tensor to those in a voigt representation based on input rank.

                                                                                  @@ -13879,7 +13889,7 @@

                                                                                  Submodules
                                                                                  -is_fit_to_structure(structure: Structure, tol: float = 0.01) → bool[source]
                                                                                  +is_fit_to_structure(structure: Structure, tol: float = 0.01) → bool[source]

                                                                                  Test whether a tensor is invariant with respect to the symmetry operations of a particular structure by testing whether the residual of the symmetric portion is below a @@ -13896,7 +13906,7 @@

                                                                                  Submodules
                                                                                  -is_symmetric(tol: float = 1e-05) → bool[source]
                                                                                  +is_symmetric(tol: float = 1e-05) → bool[source]

                                                                                  Test whether a tensor is symmetric or not based on the residual with its symmetric part, from self.symmetrized.

                                                                                  @@ -13908,7 +13918,7 @@

                                                                                  Submodules
                                                                                  -is_voigt_symmetric(tol: float = 1e-06) → bool[source]
                                                                                  +is_voigt_symmetric(tol: float = 1e-06) → bool[source]

                                                                                  Test symmetry of tensor to that necessary for voigt-conversion by grouping indices into pairs and constructing a sequence of possible permutations to be used in a tensor transpose.

                                                                                  @@ -13916,7 +13926,7 @@

                                                                                  Submodules
                                                                                  -populate(structure: Structure, prec: float = 1e-05, maxiter: int = 200, verbose: bool = False, precond: bool = True, vsym: bool = True) → Self[source]
                                                                                  +populate(structure: Structure, prec: float = 1e-05, maxiter: int = 200, verbose: bool = False, precond: bool = True, vsym: bool = True) → Self[source]

                                                                                  Takes a partially populated tensor, and populates the non-zero entries according to the following procedure, iterated until the desired convergence (specified via prec) is achieved.

                                                                                  @@ -13950,7 +13960,7 @@

                                                                                  Submodules
                                                                                  -project(n: NDArray) → Self[source]
                                                                                  +project(n: NDArray) → Self[source]

                                                                                  Project a tensor into a vector. Returns the tensor dotted into a unit vector along the input n.

                                                                                  @@ -13972,7 +13982,7 @@

                                                                                  Submodules
                                                                                  -rotate(matrix: NDArray, tol: float = 0.001) → Self[source]
                                                                                  +rotate(matrix: NDArray, tol: float = 0.001) → Self[source]

                                                                                  Apply a rotation directly, and tests input matrix to ensure a valid rotation.

                                                                                  @@ -13987,7 +13997,7 @@

                                                                                  Submodules
                                                                                  -round(decimals: int = 0) → Self[source]
                                                                                  +round(decimals: int = 0) → Self[source]

                                                                                  Wrapper around numpy.round to ensure object of same type is returned.

                                                                                  @@ -14007,7 +14017,7 @@

                                                                                  Submodules
                                                                                  -structure_transform(original_structure: Structure, new_structure: Structure, refine_rotation: bool = True) → Self[source]
                                                                                  +structure_transform(original_structure: Structure, new_structure: Structure, refine_rotation: bool = True) → Self[source]

                                                                                  Transforms a tensor from one basis for an original structure into a new basis defined by a new structure.

                                                                                  @@ -14030,12 +14040,12 @@

                                                                                  Submodules
                                                                                  -symbol = 'T'[source]
                                                                                  +symbol = 'T'[source]

                                                                                  -property symmetrized: Self[source]
                                                                                  +property symmetrized: Self[source]

                                                                                  A generally symmetrized tensor, calculated by taking the sum of the tensor and its transpose with respect to all possible permutations of indices.

                                                                                  @@ -14043,7 +14053,7 @@

                                                                                  Submodules
                                                                                  -transform(symm_op: SymmOp) → Self[source]
                                                                                  +transform(symm_op: SymmOp) → Self[source]

                                                                                  Apply a transformation (via a symmetry operation) to a tensor.

                                                                                  Parameters:
                                                                                  @@ -14054,20 +14064,20 @@

                                                                                  Submodules
                                                                                  -property voigt: NDArray[source]
                                                                                  +property voigt: NDArray[source]

                                                                                  The tensor in Voigt notation.

                                                                                  -property voigt_symmetrized: Self[source]
                                                                                  +property voigt_symmetrized: Self[source]

                                                                                  A “voigt”-symmetrized tensor, i.e. a Voigt-notation tensor such that it is invariant w.r.t. permutation of indices.

                                                                                  -zeroed(tol: float = 0.001) → Self[source]
                                                                                  +zeroed(tol: float = 0.001) → Self[source]

                                                                                  Get the matrix with all entries below a certain threshold (i.e. tol) set to zero.

                                                                                  @@ -14075,7 +14085,7 @@

                                                                                  Submodules
                                                                                  -class TensorCollection(tensor_list: Sequence, base_class=<class 'pymatgen.core.tensors.Tensor'>)[source]
                                                                                  +class TensorCollection(tensor_list: Sequence, base_class=<class 'pymatgen.core.tensors.Tensor'>)[source]

                                                                                  Bases: Sequence, MSONable

                                                                                  A sequence of tensors that can be used for fitting data or for having a tensor expansion.

                                                                                  @@ -14089,7 +14099,7 @@

                                                                                  Submodules
                                                                                  -as_dict(voigt: bool = False) → dict[source]
                                                                                  +as_dict(voigt: bool = False) → dict[source]
                                                                                  Parameters:

                                                                                  voigt – Whether to use Voigt form.

                                                                                  @@ -14102,7 +14112,7 @@

                                                                                  Submodules
                                                                                  -convert_to_ieee(structure: Structure, initial_fit: bool = True, refine_rotation: bool = True) → Self[source]
                                                                                  +convert_to_ieee(structure: Structure, initial_fit: bool = True, refine_rotation: bool = True) → Self[source]

                                                                                  Convert all tensors to IEEE.

                                                                                  Parameters:
                                                                                  @@ -14120,7 +14130,7 @@

                                                                                  Submodules
                                                                                  -fit_to_structure(structure: Structure, symprec: float = 0.1) → Self[source]
                                                                                  +fit_to_structure(structure: Structure, symprec: float = 0.1) → Self[source]

                                                                                  Fit all tensors to a Structure.

                                                                                  Parameters:
                                                                                  @@ -14137,7 +14147,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                  +classmethod from_dict(dct: dict) → Self[source]

                                                                                  Create TensorCollection from dict.

                                                                                  Parameters:
                                                                                  @@ -14151,7 +14161,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_voigt(voigt_input_list: list[Tensor], base_class=<class 'pymatgen.core.tensors.Tensor'>) → Self[source]
                                                                                  +classmethod from_voigt(voigt_input_list: list[Tensor], base_class=<class 'pymatgen.core.tensors.Tensor'>) → Self[source]

                                                                                  Create TensorCollection from voigt form.

                                                                                  Parameters:
                                                                                  @@ -14168,7 +14178,7 @@

                                                                                  Submodules
                                                                                  -is_fit_to_structure(structure: Structure, tol: float = 0.01) → bool[source]
                                                                                  +is_fit_to_structure(structure: Structure, tol: float = 0.01) → bool[source]
                                                                                  Parameters:
                                                                                    @@ -14184,7 +14194,7 @@

                                                                                    Submodules
                                                                                    -is_symmetric(tol: float = 1e-05) → bool[source]
                                                                                    +is_symmetric(tol: float = 1e-05) → bool[source]
                                                                                    Parameters:

                                                                                    tol – tolerance.

                                                                                    @@ -14197,7 +14207,7 @@

                                                                                    Submodules
                                                                                    -is_voigt_symmetric(tol: float = 1e-06) → bool[source]
                                                                                    +is_voigt_symmetric(tol: float = 1e-06) → bool[source]
                                                                                    Parameters:

                                                                                    tol – tolerance.

                                                                                    @@ -14210,13 +14220,13 @@

                                                                                    Submodules
                                                                                    -property ranks: list[source]
                                                                                    +property ranks: list[source]

                                                                                    Ranks for all tensors.

                                                                                    -rotate(matrix, tol: float = 0.001) → Self[source]
                                                                                    +rotate(matrix, tol: float = 0.001) → Self[source]

                                                                                    Rotates TensorCollection.

                                                                                    Parameters:
                                                                                    @@ -14233,7 +14243,7 @@

                                                                                    Submodules
                                                                                    -round(*args, **kwargs) → Self[source]
                                                                                    +round(*args, **kwargs) → Self[source]

                                                                                    Round all tensors.

                                                                                    Parameters:
                                                                                    @@ -14250,13 +14260,13 @@

                                                                                    Submodules
                                                                                    -property symmetrized: Self[source]
                                                                                    +property symmetrized: Self[source]

                                                                                    TensorCollection where all tensors are symmetrized.

                                                                                    -transform(symm_op: SymmOp) → Self[source]
                                                                                    +transform(symm_op: SymmOp) → Self[source]

                                                                                    Transforms TensorCollection with a symmetry operation.

                                                                                    Parameters:
                                                                                    @@ -14270,19 +14280,19 @@

                                                                                    Submodules
                                                                                    -property voigt: list[NDArray][source]
                                                                                    +property voigt: list[NDArray][source]

                                                                                    TensorCollection where all tensors are in Voigt form.

                                                                                    -property voigt_symmetrized: Self[source]
                                                                                    +property voigt_symmetrized: Self[source]

                                                                                    TensorCollection where all tensors are voigt symmetrized.

                                                                                    -zeroed(tol: float = 0.001) → Self[source]
                                                                                    +zeroed(tol: float = 0.001) → Self[source]
                                                                                    Parameters:

                                                                                    tol – Tolerance.

                                                                                    @@ -14297,7 +14307,7 @@

                                                                                    Submodules
                                                                                    -class TensorMapping(tensors: Sequence[Tensor] = (), values: Sequence = (), tol: float = 1e-05)[source]
                                                                                    +class TensorMapping(tensors: Sequence[Tensor] = (), values: Sequence = (), tol: float = 1e-05)[source]

                                                                                    Bases: MutableMapping

                                                                                    Base class for tensor mappings, which function much like a dictionary, but use numpy routines to determine approximate @@ -14322,13 +14332,13 @@

                                                                                    Submodules
                                                                                    -items()[source]
                                                                                    +items()[source]

                                                                                    Items in mapping.

                                                                                    -values()[source]
                                                                                    +values()[source]

                                                                                    Values in mapping.

                                                                                    @@ -14336,13 +14346,13 @@

                                                                                    Submodules
                                                                                    -get_uvec(vec: NDArray) → NDArray[source]
                                                                                    +get_uvec(vec: NDArray) → NDArray[source]

                                                                                    Get a unit vector parallel to input vector.

                                                                                    -symmetry_reduce(tensors, structure: Structure, tol: float = 1e-08, **kwargs) → TensorMapping[source]
                                                                                    +symmetry_reduce(tensors, structure: Structure, tol: float = 1e-08, **kwargs) → TensorMapping[source]

                                                                                    Convert a list of tensors corresponding to a structure and returns a dictionary consisting of unique tensor keys with SymmOp values corresponding to transformations that will result in derivative @@ -14372,7 +14382,7 @@

                                                                                    Submodules
                                                                                    -class Trajectory(species: list[str | Element | Species | DummySpecies | Composition], coords: list[list[Vector3D]] | np.ndarray | list[np.ndarray], charge: float | None = None, spin_multiplicity: float | None = None, lattice: Lattice | Matrix3D | list[Lattice] | list[Matrix3D] | np.ndarray | None = None, *, site_properties: SitePropsType | None = None, frame_properties: list[dict] | None = None, constant_lattice: bool | None = True, time_step: float | None = None, coords_are_displacement: bool = False, base_positions: list[list[Vector3D]] | np.ndarray | None = None)[source]
                                                                                    +class Trajectory(species: list[str | Element | Species | DummySpecies | Composition], coords: list[list[Vector3D]] | np.ndarray | list[np.ndarray], charge: float | None = None, spin_multiplicity: float | None = None, lattice: Lattice | Matrix3D | list[Lattice] | list[Matrix3D] | np.ndarray | None = None, *, site_properties: SitePropsType | None = None, frame_properties: list[dict] | None = None, constant_lattice: bool | None = True, time_step: float | None = None, coords_are_displacement: bool = False, base_positions: list[list[Vector3D]] | np.ndarray | None = None)[source]

                                                                                    Bases: MSONable

                                                                                    Trajectory of a geometry optimization or molecular dynamics simulation.

                                                                                    Provides basic functions such as slicing trajectory, combining trajectories, and @@ -14441,13 +14451,13 @@

                                                                                    Submodules
                                                                                    -as_dict() → dict[source]
                                                                                    +as_dict() → dict[source]

                                                                                    Return the trajectory as a MSONable dict.

                                                                                    -extend(trajectory: Self) → None[source]
                                                                                    +extend(trajectory: Self) → None[source]

                                                                                    Append a trajectory to the current one.

                                                                                    The lattice, coords, and all other properties are combined.

                                                                                    @@ -14459,7 +14469,7 @@

                                                                                    Submodules
                                                                                    -classmethod from_file(filename: str | Path, constant_lattice: bool = True, **kwargs) → Self[source]
                                                                                    +classmethod from_file(filename: str | Path, constant_lattice: bool = True, **kwargs) → Self[source]

                                                                                    Create trajectory from XDATCAR, vasprun.xml file, or ASE trajectory (.traj) file.

                                                                                    Parameters:
                                                                                    @@ -14481,7 +14491,7 @@

                                                                                    Submodules
                                                                                    -classmethod from_molecules(molecules: list[Molecule], **kwargs) → Self[source]
                                                                                    +classmethod from_molecules(molecules: list[Molecule], **kwargs) → Self[source]

                                                                                    Create trajectory from a list of molecules.

                                                                                    Note: Assumes no atoms removed during simulation.

                                                                                    @@ -14499,7 +14509,7 @@

                                                                                    Submodules
                                                                                    -classmethod from_structures(structures: list[Structure], constant_lattice: bool = True, **kwargs) → Self[source]
                                                                                    +classmethod from_structures(structures: list[Structure], constant_lattice: bool = True, **kwargs) → Self[source]

                                                                                    Create trajectory from a list of structures.

                                                                                    Note: Assumes no atoms removed during simulation.

                                                                                    @@ -14519,7 +14529,7 @@

                                                                                    Submodules
                                                                                    -get_molecule(idx: int) → Molecule[source]
                                                                                    +get_molecule(idx: int) → Molecule[source]

                                                                                    Get molecule at specified index.

                                                                                    Parameters:
                                                                                    @@ -14533,7 +14543,7 @@

                                                                                    Submodules
                                                                                    -get_structure(idx: int) → Structure[source]
                                                                                    +get_structure(idx: int) → Structure[source]

                                                                                    Get structure at specified index.

                                                                                    Parameters:
                                                                                    @@ -14547,7 +14557,7 @@

                                                                                    Submodules
                                                                                    -to_displacements() → None[source]
                                                                                    +to_displacements() → None[source]

                                                                                    Convert positions of trajectory into displacements between consecutive frames.

                                                                                    base_positions and coords should both be in fractional coords. Does not work for absolute coords because the atoms are to be wrapped into the @@ -14557,7 +14567,7 @@

                                                                                    Submodules
                                                                                    -to_positions() → None[source]
                                                                                    +to_positions() → None[source]

                                                                                    Convert displacements between consecutive frames into positions.

                                                                                    base_positions and coords should both be in fractional coords or absolute coords.

                                                                                    @@ -14566,7 +14576,7 @@

                                                                                    Submodules
                                                                                    -write_Xdatcar(filename: PathLike = 'XDATCAR', system: str | None = None, significant_figures: int = 6) → None[source]
                                                                                    +write_Xdatcar(filename: PathLike = 'XDATCAR', system: str | None = None, significant_figures: int = 6) → None[source]

                                                                                    Write to Xdatcar file.

                                                                                    The supported kwargs are the same as those for the Xdatcar_from_structs.get_str method and are passed through directly.

                                                                                    @@ -14601,7 +14611,7 @@

                                                                                    Submodules
                                                                                    -class ArrayWithUnit(input_array: NDArray, unit: str | Unit, unit_type: str | None = None)[source]
                                                                                    +class ArrayWithUnit(input_array: NDArray, unit: str | Unit, unit_type: str | None = None)[source]

                                                                                    Bases: ndarray

                                                                                    Subclasses numpy.ndarray to attach a unit type. Typically, you should use the pre-defined unit type subclasses such as EnergyArray, @@ -14621,7 +14631,7 @@

                                                                                    Submodules
                                                                                    -property as_base_units[source]
                                                                                    +property as_base_units[source]

                                                                                    This ArrayWithUnit in base SI units, including derived units.

                                                                                    Returns:
                                                                                    @@ -14632,20 +14642,20 @@

                                                                                    Submodules
                                                                                    -conversions() → str[source]
                                                                                    +conversions() → str[source]

                                                                                    Get a string showing the available conversions. Useful tool in interactive mode.

                                                                                    -property supported_units: dict[source]
                                                                                    +property supported_units: dict[source]

                                                                                    Supported units for specific unit type.

                                                                                    -to(new_unit: str | Unit) → Self[source]
                                                                                    +to(new_unit: str | Unit) → Self[source]

                                                                                    Convert to a new unit.

                                                                                    Parameters:
                                                                                    @@ -14663,13 +14673,13 @@

                                                                                    Submodules
                                                                                    -property unit: Unit[source]
                                                                                    +property unit: Unit[source]

                                                                                    The unit, e.g. “eV”.

                                                                                    -property unit_type: str | None[source]
                                                                                    +property unit_type: str | None[source]

                                                                                    The type of unit. Energy, Charge, etc.

                                                                                    @@ -14677,7 +14687,7 @@

                                                                                    Submodules
                                                                                    -Charge = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='charge')[source]
                                                                                    +Charge = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='charge')[source]

                                                                                    A float with a charge unit.

                                                                                    Parameters:
                                                                                    @@ -14692,7 +14702,7 @@

                                                                                    Submodules
                                                                                    -Energy = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='energy')[source]
                                                                                    +Energy = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='energy')[source]

                                                                                    A float with an energy unit.

                                                                                    Parameters:
                                                                                    @@ -14706,7 +14716,7 @@

                                                                                    Submodules
                                                                                    -class FloatWithUnit(val, unit: str | Unit, unit_type: str | None = None)[source]
                                                                                    +class FloatWithUnit(val, unit: str | Unit, unit_type: str | None = None)[source]

                                                                                    Bases: float

                                                                                    Subclasses float to attach a unit type. Typically, you should use the pre-defined unit type subclasses such as Energy, Length, etc. instead of @@ -14741,7 +14751,7 @@

                                                                                    Submodules
                                                                                    -property as_base_units[source]
                                                                                    +property as_base_units[source]

                                                                                    This FloatWithUnit in base SI units, including derived units.

                                                                                    Returns:
                                                                                    @@ -14752,7 +14762,7 @@

                                                                                    Submodules
                                                                                    -classmethod from_str(string: str) → Self[source]
                                                                                    +classmethod from_str(string: str) → Self[source]

                                                                                    Convert string to FloatWithUnit.

                                                                                    Example usage:

                                                                                    Memory.from_str(“1. MB”).

                                                                                    @@ -14762,13 +14772,13 @@

                                                                                    Submodules
                                                                                    -property supported_units: tuple[source]
                                                                                    +property supported_units: tuple[source]

                                                                                    Supported units for specific unit type.

                                                                                    -to(new_unit: str | Unit) → Self[source]
                                                                                    +to(new_unit: str | Unit) → Self[source]

                                                                                    Convert to a new unit. Right now, only support 1 to 1 mapping of units of each type.

                                                                                    @@ -14788,13 +14798,13 @@

                                                                                    Submodules
                                                                                    -property unit: Unit[source]
                                                                                    +property unit: Unit[source]

                                                                                    The unit, e.g. “eV”.

                                                                                    -property unit_type: str | None[source]
                                                                                    +property unit_type: str | None[source]

                                                                                    The type of unit. Energy, Charge, etc.

                                                                                    @@ -14802,7 +14812,7 @@

                                                                                    Submodules
                                                                                    -Length = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='length')[source]
                                                                                    +Length = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='length')[source]

                                                                                    A float with a length unit.

                                                                                    Parameters:
                                                                                    @@ -14817,7 +14827,7 @@

                                                                                    Submodules
                                                                                    -Mass = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='mass')[source]
                                                                                    +Mass = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='mass')[source]

                                                                                    A float with a mass unit.

                                                                                    Parameters:
                                                                                    @@ -14832,7 +14842,7 @@

                                                                                    Submodules
                                                                                    -Memory = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='memory')[source]
                                                                                    +Memory = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='memory')[source]

                                                                                    A float with a memory unit.

                                                                                    Parameters:
                                                                                    @@ -14847,7 +14857,7 @@

                                                                                    Submodules
                                                                                    -Temp = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='temperature')[source]
                                                                                    +Temp = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='temperature')[source]

                                                                                    A float with a temperature unit.

                                                                                    Parameters:
                                                                                    @@ -14861,7 +14871,7 @@

                                                                                    Submodules
                                                                                    -Time = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='time')[source]
                                                                                    +Time = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='time')[source]

                                                                                    A float with a time unit.

                                                                                    Parameters:
                                                                                    @@ -14876,7 +14886,7 @@

                                                                                    Submodules
                                                                                    -class Unit(unit_def: str | dict[str, int])[source]
                                                                                    +class Unit(unit_def: str | dict[str, int])[source]

                                                                                    Bases: Mapping

                                                                                    Represent a unit, e.g. “m” for meters, etc. Supports compound units. Only integer powers are supported.

                                                                                    @@ -14891,7 +14901,7 @@

                                                                                    Submodules
                                                                                    -property as_base_units: tuple[dict, float][source]
                                                                                    +property as_base_units: tuple[dict, float][source]

                                                                                    Convert all units to base SI units, including derived units.

                                                                                    Returns:
                                                                                    @@ -14909,7 +14919,7 @@

                                                                                    Submodules
                                                                                    -get_conversion_factor(new_unit: str | Unit) → float[source]
                                                                                    +get_conversion_factor(new_unit: str | Unit) → float[source]

                                                                                    Get the conversion factor between this unit and a new unit. Compound units are supported, but must have the same powers in each unit type.

                                                                                    @@ -14924,14 +14934,14 @@

                                                                                    Submodules
                                                                                    -exception UnitError[source]
                                                                                    +exception UnitError[source]

                                                                                    Bases: BaseException

                                                                                    Exception class for unit errors.

                                                                                    -obj_with_unit(obj: Any, unit: str) → FloatWithUnit | ArrayWithUnit | dict[str, FloatWithUnit | ArrayWithUnit][source]
                                                                                    +obj_with_unit(obj: Any, unit: str) → FloatWithUnit | ArrayWithUnit | dict[str, FloatWithUnit | ArrayWithUnit][source]

                                                                                    Get a FloatWithUnit instance if obj is scalar, a dictionary of objects with units if obj is a dict, else an instance of ArrayWithUnit.

                                                                                    @@ -14947,7 +14957,7 @@

                                                                                    Submodules
                                                                                    -unitized(unit)[source]
                                                                                    +unitized(unit)[source]

                                                                                    Decorator to assign units to the output of a function. You can also use it to standardize the output units of a function that already returns a FloatWithUnit or ArrayWithUnit. For sequences, all values in the sequences @@ -14973,7 +14983,7 @@

                                                                                    Submodules
                                                                                    -class XcFunc(xc: LibxcFunc | None = None, x: LibxcFunc | None = None, c: LibxcFunc | None = None)[source]
                                                                                    +class XcFunc(xc: LibxcFunc | None = None, x: LibxcFunc | None = None, c: LibxcFunc | None = None)[source]

                                                                                    Bases: MSONable

                                                                                    Store information about the XC correlation functional.

                                                                                    Client code usually creates the object by calling the class methods:

                                                                                    @@ -15030,84 +15040,84 @@

                                                                                    Submodules
                                                                                    -abinitixc_to_libxc: ClassVar[dict[int, dict[str, LibxcFunc]]] = {1: {'xc': LibxcFunc(name='LDA_XC_TETER93', kind='EXCHANGE_CORRELATION', family='LDA')}, 2: {'c': LibxcFunc(name='LDA_C_PZ', kind='CORRELATION', family='LDA'), 'x': LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA')}, 4: {'c': LibxcFunc(name='LDA_C_WIGNER', kind='CORRELATION', family='LDA'), 'x': LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA')}, 5: {'c': LibxcFunc(name='LDA_C_HL', kind='CORRELATION', family='LDA'), 'x': LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA')}, 7: {'c': LibxcFunc(name='LDA_C_PW', kind='CORRELATION', family='LDA'), 'x': LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA')}, 11: {'c': LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA'), 'x': LibxcFunc(name='GGA_X_PBE', kind='EXCHANGE', family='GGA')}, 14: {'c': LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA'), 'x': LibxcFunc(name='GGA_X_PBE_R', kind='EXCHANGE', family='GGA')}, 15: {'c': LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA'), 'x': LibxcFunc(name='GGA_X_RPBE', kind='EXCHANGE', family='GGA')}}[source]
                                                                                    +abinitixc_to_libxc: ClassVar[dict[int, dict[str, LibxcFunc]]] = {1: {'xc': LibxcFunc(name='LDA_XC_TETER93', kind='EXCHANGE_CORRELATION', family='LDA')}, 2: {'c': LibxcFunc(name='LDA_C_PZ', kind='CORRELATION', family='LDA'), 'x': LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA')}, 4: {'c': LibxcFunc(name='LDA_C_WIGNER', kind='CORRELATION', family='LDA'), 'x': LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA')}, 5: {'c': LibxcFunc(name='LDA_C_HL', kind='CORRELATION', family='LDA'), 'x': LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA')}, 7: {'c': LibxcFunc(name='LDA_C_PW', kind='CORRELATION', family='LDA'), 'x': LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA')}, 11: {'c': LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA'), 'x': LibxcFunc(name='GGA_X_PBE', kind='EXCHANGE', family='GGA')}, 14: {'c': LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA'), 'x': LibxcFunc(name='GGA_X_PBE_R', kind='EXCHANGE', family='GGA')}, 15: {'c': LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA'), 'x': LibxcFunc(name='GGA_X_RPBE', kind='EXCHANGE', family='GGA')}}[source]

                                                                                    -classmethod aliases() → list[str][source]
                                                                                    +classmethod aliases() → list[str][source]

                                                                                    List of registered names.

                                                                                    -as_dict() → dict[source]
                                                                                    +as_dict() → dict[source]

                                                                                    Serialize to MSONable dict representation e.g. to write to disk as JSON.

                                                                                    -classmethod asxc(obj) → Self[source]
                                                                                    +classmethod asxc(obj) → Self[source]

                                                                                    Convert to XcFunc.

                                                                                    -defined_aliases: ClassVar[dict[tuple[LibxcFunc, LibxcFunc], type_name]] = {(LibxcFunc(name='GGA_X_AM05', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_AM05', kind='CORRELATION', family='GGA')): ('GGA', 'AM05'), (LibxcFunc(name='GGA_X_B88', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_LYP', kind='CORRELATION', family='GGA')): ('GGA', 'BLYP'), (LibxcFunc(name='GGA_X_PBE', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA')): ('GGA', 'PBE'), (LibxcFunc(name='GGA_X_PBE_R', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA')): ('GGA', 'revPBE'), (LibxcFunc(name='GGA_X_PBE_SOL', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PBE_SOL', kind='CORRELATION', family='GGA')): ('GGA', 'PBEsol'), (LibxcFunc(name='GGA_X_PW91', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PW91', kind='CORRELATION', family='GGA')): ('GGA', 'PW91'), (LibxcFunc(name='GGA_X_RPBE', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA')): ('GGA', 'RPBE'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_GL', kind='CORRELATION', family='LDA')): ('LDA', 'GL'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_HL', kind='CORRELATION', family='LDA')): ('LDA', 'HL'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_PW', kind='CORRELATION', family='LDA')): ('LDA', 'PW'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_PW_MOD', kind='CORRELATION', family='LDA')): ('LDA', 'PW_MOD'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_PZ', kind='CORRELATION', family='LDA')): ('LDA', 'PZ'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_VWN', kind='CORRELATION', family='LDA')): ('LDA', 'VWN'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_WIGNER', kind='CORRELATION', family='LDA')): ('LDA', 'W')}[source]
                                                                                    +defined_aliases: ClassVar[dict[tuple[LibxcFunc, LibxcFunc], type_name]] = {(LibxcFunc(name='GGA_X_AM05', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_AM05', kind='CORRELATION', family='GGA')): ('GGA', 'AM05'), (LibxcFunc(name='GGA_X_B88', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_LYP', kind='CORRELATION', family='GGA')): ('GGA', 'BLYP'), (LibxcFunc(name='GGA_X_PBE', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA')): ('GGA', 'PBE'), (LibxcFunc(name='GGA_X_PBE_R', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA')): ('GGA', 'revPBE'), (LibxcFunc(name='GGA_X_PBE_SOL', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PBE_SOL', kind='CORRELATION', family='GGA')): ('GGA', 'PBEsol'), (LibxcFunc(name='GGA_X_PW91', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PW91', kind='CORRELATION', family='GGA')): ('GGA', 'PW91'), (LibxcFunc(name='GGA_X_RPBE', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA')): ('GGA', 'RPBE'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_GL', kind='CORRELATION', family='LDA')): ('LDA', 'GL'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_HL', kind='CORRELATION', family='LDA')): ('LDA', 'HL'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_PW', kind='CORRELATION', family='LDA')): ('LDA', 'PW'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_PW_MOD', kind='CORRELATION', family='LDA')): ('LDA', 'PW_MOD'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_PZ', kind='CORRELATION', family='LDA')): ('LDA', 'PZ'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_VWN', kind='CORRELATION', family='LDA')): ('LDA', 'VWN'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_WIGNER', kind='CORRELATION', family='LDA')): ('LDA', 'W')}[source]
                                                                                    -classmethod from_abinit_ixc(ixc: int) → Self | None[source]
                                                                                    +classmethod from_abinit_ixc(ixc: int) → Self | None[source]

                                                                                    Build the object from Abinit ixc (integer).

                                                                                    -classmethod from_dict(dct: dict) → Self[source]
                                                                                    +classmethod from_dict(dct: dict) → Self[source]

                                                                                    Deserialize from MSONable dict representation.

                                                                                    -classmethod from_name(name: str) → Self[source]
                                                                                    +classmethod from_name(name: str) → Self[source]

                                                                                    Build the object from one of the registered names.

                                                                                    -classmethod from_type_name(typ: str | None, name: str) → Self[source]
                                                                                    +classmethod from_type_name(typ: str | None, name: str) → Self[source]

                                                                                    Build the object from (type, name).

                                                                                    -name()[source]
                                                                                    +name()[source]

                                                                                    The name of the functional. If the functional is not found in the aliases, the string has the form X_NAME+C_NAME.

                                                                                    -type()[source]
                                                                                    +type()[source]

                                                                                    The type of the functional.

                                                                                    -class type_name(type: Literal['LDA', 'GGA'], name: str)[source]
                                                                                    +class type_name(type: Literal['LDA', 'GGA'], name: str)[source]

                                                                                    Bases: NamedTuple

                                                                                    Type and name of the XcFunc.

                                                                                    Create new instance of type_name(type, name)

                                                                                    -name: str[source]
                                                                                    +name: str[source]

                                                                                    Alias for field number 1

                                                                                    -type: Literal['LDA', 'GGA'][source]
                                                                                    +type: Literal['LDA', 'GGA'][source]

                                                                                    Alias for field number 0

                                                                                    @@ -15115,7 +15125,7 @@

                                                                                    Submodules
                                                                                    -xcf[source]
                                                                                    +xcf[source]

                                                                                    alias of LibxcFunc

                                                                                    diff --git a/docs/pymatgen.electronic_structure.html b/docs/pymatgen.electronic_structure.html index 31dd02723f0..c628c229cf2 100644 --- a/docs/pymatgen.electronic_structure.html +++ b/docs/pymatgen.electronic_structure.html @@ -4,7 +4,7 @@ - pymatgen.electronic_structure package — pymatgen 2024.8.9 documentation + pymatgen.electronic_structure package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                                                                                    - 2024.8.9 + 2024.7.18
                                                                                    @@ -155,51 +155,7 @@
                                                                                  • seebeck_spb()

                                                                                  -
                                                                                • pymatgen.electronic_structure.boltztrap2 module -
                                                                                  • +
                                                                                • pymatgen.electronic_structure.boltztrap2 module
                                                                                • pymatgen.electronic_structure.cohp module
                                                                                  • Cohp
                                                                                    • -
                                                                                  • SymmetryUndetermined
                                                                                    • +
                                                                                  • SymmetryUndeterminedError
                                                                                  • cluster_sites()
                                                                                  • generate_full_symmops()
                                                                                  • iterative_symmetrize()
                                                                                    • @@ -295,7 +295,7 @@

                                                                                    Submodules
                                                                                    -class PointGroupAnalyzer(mol: Molecule, tolerance: float = 0.3, eigen_tolerance: float = 0.01, matrix_tolerance: float = 0.1)[source]
                                                                                    +class PointGroupAnalyzer(mol: Molecule, tolerance: float = 0.3, eigen_tolerance: float = 0.01, matrix_tolerance: float = 0.1)[source]

                                                                                    Bases: object

                                                                                    A class to analyze the point group of a molecule.

                                                                                    The general outline of the algorithm is as follows:

                                                                                    @@ -338,7 +338,7 @@

                                                                                    Submodules
                                                                                    -get_equivalent_atoms()[source]
                                                                                    +get_equivalent_atoms()[source]

                                                                                    Get sets of equivalent atoms with symmetry operations.

                                                                                    Returns:
                                                                                    @@ -361,19 +361,19 @@

                                                                                    Submodules
                                                                                    -get_pointgroup() → PointGroupOperations[source]
                                                                                    +get_pointgroup() → PointGroupOperations[source]

                                                                                    Get a PointGroup object for the molecule.

                                                                                    -get_rotational_symmetry_number() → int[source]
                                                                                    +get_rotational_symmetry_number() → int[source]

                                                                                    Get the rotational symmetry number.

                                                                                    -get_symmetry_operations() → Sequence[SymmOp][source]
                                                                                    +get_symmetry_operations() → Sequence[SymmOp][source]

                                                                                    Get symmetry operations.

                                                                                    Returns:
                                                                                    @@ -387,12 +387,12 @@

                                                                                    Submodules
                                                                                    -inversion_op = SymmOp(self.affine_matrix=array([[-1., -0., -0.,  0.],        [-0., -1., -0.,  0.],        [-0., -0., -1.,  0.],        [-0., -0., -0.,  1.]]))[source]
                                                                                    +inversion_op = SymmOp(self.affine_matrix=array([[-1., -0., -0.,  0.],        [-0., -1., -0.,  0.],        [-0., -0., -1.,  0.],        [-0., -0., -0.,  1.]]))[source]

                                                                                    -is_valid_op(symm_op: SymmOp) → bool[source]
                                                                                    +is_valid_op(symm_op: SymmOp) → bool[source]

                                                                                    Check if a particular symmetry operation is a valid symmetry operation for a molecule, i.e., the operation maps all atoms to another equivalent atom.

                                                                                    @@ -410,7 +410,7 @@

                                                                                    Submodules
                                                                                    -symmetrize_molecule() → dict[source]
                                                                                    +symmetrize_molecule() → dict[source]

                                                                                    Get a symmetrized molecule.

                                                                                    The equivalent atoms obtained via get_equivalent_atoms() @@ -445,12 +445,12 @@

                                                                                    Submodules
                                                                                    -class PointGroupOperations(sch_symbol: str, operations: Sequence[SymmOp], tol: float = 0.1)[source]
                                                                                    +class PointGroupOperations(sch_symbol: str, operations: Sequence[SymmOp], tol: float = 0.1)[source]

                                                                                    Bases: list

                                                                                    Represents a point group, which is a sequence of symmetry operations.

                                                                                    -sch_symbol[source]
                                                                                    +sch_symbol[source]

                                                                                    Schoenflies symbol of the point group.

                                                                                    Type:
                                                                                    @@ -475,7 +475,7 @@

                                                                                    Submodules
                                                                                    -class SpacegroupAnalyzer(structure: Structure, symprec: float | None = 0.01, angle_tolerance: float = 5)[source]
                                                                                    +class SpacegroupAnalyzer(structure: Structure, symprec: float | None = 0.01, angle_tolerance: float = 5)[source]

                                                                                    Bases: object

                                                                                    Takes a pymatgen Structure object and a symprec.

                                                                                    Uses spglib to perform various symmetry finding operations.

                                                                                    @@ -496,7 +496,7 @@

                                                                                    Submodules
                                                                                    -find_primitive(keep_site_properties: bool = False) → Structure[source]
                                                                                    +find_primitive(keep_site_properties: bool = False) → Structure[source]

                                                                                    Find a primitive version of the unit cell.

                                                                                    Parameters:
                                                                                    @@ -519,7 +519,7 @@

                                                                                    Submodules
                                                                                    -get_conventional_standard_structure(international_monoclinic: bool = True, keep_site_properties: bool = False) → Structure[source]
                                                                                    +get_conventional_standard_structure(international_monoclinic: bool = True, keep_site_properties: bool = False) → Structure[source]

                                                                                    Get a structure with a conventional cell according to certain standards. The standards are defined in Setyawan, W., & Curtarolo, S. (2010). High-throughput electronic band structure calculations: Challenges and tools. Computational @@ -550,7 +550,7 @@

                                                                                    Submodules
                                                                                    -get_conventional_to_primitive_transformation_matrix(international_monoclinic: bool = True) → NDArray[source]
                                                                                    +get_conventional_to_primitive_transformation_matrix(international_monoclinic: bool = True) → NDArray[source]

                                                                                    Get the transformation matrix to transform a conventional unit cell to a primitive cell according to certain standards the standards are defined in Setyawan, W., & Curtarolo, S. (2010). High-throughput electronic band structure @@ -569,7 +569,7 @@

                                                                                    Submodules
                                                                                    -get_crystal_system() → CrystalSystem[source]
                                                                                    +get_crystal_system() → CrystalSystem[source]

                                                                                    Get the crystal system for the structure, e.g. (triclinic, orthorhombic, cubic, etc.).

                                                                                    @@ -587,7 +587,7 @@

                                                                                    Submodules
                                                                                    -get_hall() → str[source]
                                                                                    +get_hall() → str[source]

                                                                                    Get Hall symbol for structure.

                                                                                    Returns:
                                                                                    @@ -601,7 +601,7 @@

                                                                                    Submodules
                                                                                    -get_ir_reciprocal_mesh(mesh: tuple[int, int, int] = (10, 10, 10), is_shift: tuple[float, float, float] = (0, 0, 0)) → list[tuple[Kpoint, float]][source]
                                                                                    +get_ir_reciprocal_mesh(mesh: tuple[int, int, int] = (10, 10, 10), is_shift: tuple[float, float, float] = (0, 0, 0)) → list[tuple[Kpoint, float]][source]

                                                                                    k-point mesh of the Brillouin zone generated taken into account symmetry. The method returns the irreducible kpoints of the mesh and their weights.

                                                                                    @@ -625,7 +625,7 @@

                                                                                    Submodules
                                                                                    -get_ir_reciprocal_mesh_map(mesh: tuple[int, int, int] = (10, 10, 10), is_shift: tuple[float, float, float] = (0, 0, 0)) → tuple[NDArray, NDArray][source]
                                                                                    +get_ir_reciprocal_mesh_map(mesh: tuple[int, int, int] = (10, 10, 10), is_shift: tuple[float, float, float] = (0, 0, 0)) → tuple[NDArray, NDArray][source]

                                                                                    Same as ‘get_ir_reciprocal_mesh’ but the full grid together with the mapping that maps a reducible to an irreducible kpoint is returned.

                                                                                    @@ -649,7 +649,7 @@

                                                                                    Submodules
                                                                                    -get_kpoint_weights(kpoints: Sequence[Kpoint], atol: float = 1e-05) → list[float][source]
                                                                                    +get_kpoint_weights(kpoints: Sequence[Kpoint], atol: float = 1e-05) → list[float][source]

                                                                                    Calculate the weights for a list of kpoints.

                                                                                    Parameters:
                                                                                    @@ -668,7 +668,7 @@

                                                                                    Submodules
                                                                                    -get_lattice_type() → LatticeType[source]
                                                                                    +get_lattice_type() → LatticeType[source]

                                                                                    Get the lattice for the structure, e.g. (triclinic, orthorhombic, cubic, etc.).This is the same as the crystal system with the exception of the hexagonal/rhombohedral lattice.

                                                                                    @@ -687,7 +687,7 @@

                                                                                    Submodules
                                                                                    -get_point_group_operations(cartesian: bool = False) → list[SymmOp][source]
                                                                                    +get_point_group_operations(cartesian: bool = False) → list[SymmOp][source]

                                                                                    Return symmetry operations as a list of SymmOp objects. By default returns fractional coord symm ops. But Cartesian can be returned too.

                                                                                    @@ -706,7 +706,7 @@

                                                                                    Submodules
                                                                                    -get_point_group_symbol() → str[source]
                                                                                    +get_point_group_symbol() → str[source]

                                                                                    Get the point group associated with the structure.

                                                                                    Returns:
                                                                                    @@ -720,7 +720,7 @@

                                                                                    Submodules
                                                                                    -get_primitive_standard_structure(international_monoclinic: bool = True, keep_site_properties: bool = False) → Structure[source]
                                                                                    +get_primitive_standard_structure(international_monoclinic: bool = True, keep_site_properties: bool = False) → Structure[source]

                                                                                    Get a structure with a primitive cell according to certain standards. The standards are defined in Setyawan, W., & Curtarolo, S. (2010). High-throughput electronic band structure calculations: Challenges and tools. Computational @@ -748,7 +748,7 @@

                                                                                    Submodules
                                                                                    -get_refined_structure(keep_site_properties: bool = False) → Structure[source]
                                                                                    +get_refined_structure(keep_site_properties: bool = False) → Structure[source]

                                                                                    Get the refined structure based on detected symmetry. The refined structure is a conventional cell setting with atoms moved to the expected symmetry positions.

                                                                                    @@ -770,7 +770,7 @@

                                                                                    Submodules
                                                                                    -get_space_group_number() → int[source]
                                                                                    +get_space_group_number() → int[source]

                                                                                    Get the international spacegroup number (e.g., 62) for structure.

                                                                                    Returns:
                                                                                    @@ -784,7 +784,7 @@

                                                                                    Submodules
                                                                                    -get_space_group_operations() → SpacegroupOperations[source]
                                                                                    +get_space_group_operations() → SpacegroupOperations[source]

                                                                                    Get the SpacegroupOperations for the Structure.

                                                                                    Returns:
                                                                                    @@ -795,7 +795,7 @@

                                                                                    Submodules
                                                                                    -get_space_group_symbol() → str[source]
                                                                                    +get_space_group_symbol() → str[source]

                                                                                    Get the spacegroup symbol (e.g., Pnma) for structure.

                                                                                    Returns:
                                                                                    @@ -809,7 +809,7 @@

                                                                                    Submodules
                                                                                    -get_symmetrized_structure() → SymmetrizedStructure[source]
                                                                                    +get_symmetrized_structure() → SymmetrizedStructure[source]

                                                                                    Get a symmetrized structure. A symmetrized structure is one where the sites have been grouped into symmetrically equivalent groups.

                                                                                    @@ -821,7 +821,7 @@

                                                                                    Submodules
                                                                                    -get_symmetry_dataset() → SpglibDataset[source]
                                                                                    +get_symmetry_dataset() → SpglibDataset[source]

                                                                                    Get the symmetry dataset as a SpglibDataset.

                                                                                    Returns:
                                                                                    @@ -850,7 +850,7 @@

                                                                                    Submodules
                                                                                    -get_symmetry_operations(cartesian: bool = False) → list[SymmOp][source]
                                                                                    +get_symmetry_operations(cartesian: bool = False) → list[SymmOp][source]

                                                                                    Return symmetry operations as a list of SymmOp objects. By default returns fractional coord sym_ops. But Cartesian can be returned too.

                                                                                    @@ -865,7 +865,7 @@

                                                                                    Submodules
                                                                                    -is_laue() → bool[source]
                                                                                    +is_laue() → bool[source]

                                                                                    Check if the point group of the structure has Laue symmetry (centrosymmetry).

                                                                                    @@ -873,7 +873,7 @@

                                                                                    Submodules
                                                                                    -class SpacegroupOperations(int_symbol: str, int_number: int, symmops: Sequence[SymmOp])[source]
                                                                                    +class SpacegroupOperations(int_symbol: str, int_number: int, symmops: Sequence[SymmOp])[source]

                                                                                    Bases: list

                                                                                    Represents a space group, which is a collection of symmetry operations.

                                                                                    @@ -888,7 +888,7 @@

                                                                                    Submodules
                                                                                    -are_symmetrically_equivalent(sites1: set[PeriodicSite], sites2: set[PeriodicSite], symm_prec: float = 0.001) → bool[source]
                                                                                    +are_symmetrically_equivalent(sites1: set[PeriodicSite], sites2: set[PeriodicSite], symm_prec: float = 0.001) → bool[source]

                                                                                    Given two sets of PeriodicSites, test if they are actually symmetrically equivalent under this space group. Useful, for example, if you want to test if selecting atoms 1 and 2 out of a set of 4 atoms are symmetrically the same as @@ -916,8 +916,8 @@

                                                                                    Submodules -
                                                                                    -exception SymmetryUndetermined[source]
                                                                                    +
                                                                                    +exception SymmetryUndeterminedError[source]

                                                                                    Bases: ValueError

                                                                                    An Exception for when symmetry cannot be determined. This might happen when, for example, atoms are very close together.

                                                                                    @@ -925,7 +925,7 @@

                                                                                    Submodules
                                                                                    -cluster_sites(mol: Molecule, tol: float, give_only_index: bool = False) → tuple[Site | None, dict][source]
                                                                                    +cluster_sites(mol: Molecule, tol: float, give_only_index: bool = False) → tuple[Site | None, dict][source]

                                                                                    Cluster sites based on distance and species type.

                                                                                    Parameters:
                                                                                    @@ -952,7 +952,7 @@

                                                                                    Submodules
                                                                                    -generate_full_symmops(symmops: Sequence[SymmOp], tol: float) → Sequence[SymmOp][source]
                                                                                    +generate_full_symmops(symmops: Sequence[SymmOp], tol: float) → Sequence[SymmOp][source]

                                                                                    Recursive algorithm to permute through all possible combinations of the initially supplied symmetry operations to arrive at a complete set of operations mapping a single atom to all other equivalent atoms in the point group. This assumes that the @@ -975,7 +975,7 @@

                                                                                    Submodules
                                                                                    -iterative_symmetrize(mol: Molecule, max_n: int = 10, tolerance: float = 0.3, epsilon: float = 0.01) → dict[Literal['sym_mol', 'eq_sets', 'sym_ops'], Molecule | dict][source]
                                                                                    +iterative_symmetrize(mol: Molecule, max_n: int = 10, tolerance: float = 0.3, epsilon: float = 0.01) → dict[Literal['sym_mol', 'eq_sets', 'sym_ops'], Molecule | dict][source]

                                                                                    Get a symmetrized molecule.

                                                                                    The equivalent atoms obtained via PointGroupAnalyzer.get_equivalent_atoms are rotated, mirrored… unto one position. @@ -1018,7 +1018,7 @@

                                                                                    Submodules
                                                                                    -class HighSymmKpath(structure, has_magmoms=False, magmom_axis=None, path_type='setyawan_curtarolo', symprec=0.01, angle_tolerance=5, atol=1e-05)[source]
                                                                                    +class HighSymmKpath(structure, has_magmoms=False, magmom_axis=None, path_type='setyawan_curtarolo', symprec=0.01, angle_tolerance=5, atol=1e-05)[source]

                                                                                    Bases: KPathBase

                                                                                    This class generates path along high symmetry lines in the Brillouin zone according to different conventions. @@ -1063,7 +1063,7 @@

                                                                                    Submodules
                                                                                    -property equiv_labels[source]
                                                                                    +property equiv_labels[source]

                                                                                    The correspondence between the kpoint symbols in the Latimer and Munro convention, Setyawan and Curtarolo, and Hinuma conventions respectively. Only generated when path_type = ‘all’.

                                                                                    @@ -1071,7 +1071,7 @@

                                                                                    Submodules
                                                                                    -static get_continuous_path(bandstructure)[source]
                                                                                    +static get_continuous_path(bandstructure)[source]

                                                                                    Obtain a continuous version of an inputted path using graph theory. This routine will attempt to add connections between nodes of odd-degree to ensure a Eulerian path can be formed. Initial @@ -1093,14 +1093,14 @@

                                                                                    Submodules
                                                                                    -property label_index[source]
                                                                                    +property label_index[source]

                                                                                    The correspondence between numbers and kpoint symbols for the combined kpath generated when path_type = ‘all’. None otherwise.

                                                                                    -property path_lengths[source]
                                                                                    +property path_lengths[source]

                                                                                    List of lengths of the Latimer and Munro, Setyawan and Curtarolo, and Hinuma conventions in the combined HighSymmKpath object when path_type = ‘all’ respectively. None otherwise.

                                                                                    @@ -1108,7 +1108,7 @@

                                                                                    Submodules
                                                                                    -property path_type[source]
                                                                                    +property path_type[source]

                                                                                    The type of kpath chosen.

                                                                                    @@ -1122,12 +1122,12 @@

                                                                                    Submodules
                                                                                    -class PointGroup(**kwargs)[source]
                                                                                    +class PointGroup(**kwargs)[source]

                                                                                    Bases: SymmetryGroup

                                                                                    A Point Group, with generators and symmetry operations.

                                                                                    -symbol[source]
                                                                                    +symbol[source]

                                                                                    Full International or Hermann-Mauguin Symbol.

                                                                                    Type:
                                                                                    @@ -1138,7 +1138,7 @@

                                                                                    Submodules
                                                                                    -generators[source]
                                                                                    +generators[source]

                                                                                    List of generator matrices. Note that 3x3 matrices are used for Point Groups.

                                                                                    Type:
                                                                                    @@ -1149,7 +1149,7 @@

                                                                                    Submodules
                                                                                    -symmetry_ops[source]
                                                                                    +symmetry_ops[source]

                                                                                    Full set of symmetry operations as matrices.

                                                                                    Type:
                                                                                    @@ -1167,7 +1167,7 @@

                                                                                    Submodules
                                                                                    -classmethod from_space_group(sg_symbol: str) → PointGroup[source]
                                                                                    +classmethod from_space_group(sg_symbol: str) → PointGroup[source]

                                                                                    Instantiate one of the 32 crystal classes from a space group symbol in Hermann Mauguin notation (int symbol or full symbol).

                                                                                    @@ -1185,7 +1185,7 @@

                                                                                    Submodules
                                                                                    -get_orbit(p: ArrayLike, tol: float = 1e-05) → list[np.ndarray][source]
                                                                                    +get_orbit(p: ArrayLike, tol: float = 1e-05) → list[np.ndarray][source]

                                                                                    Get the orbit for a point.

                                                                                    Parameters:
                                                                                    @@ -1207,7 +1207,7 @@

                                                                                    Submodules
                                                                                    -property symmetry_ops: set[SymmOp][source]
                                                                                    +property symmetry_ops: set[SymmOp][source]

                                                                                    Returns: List of symmetry operations associated with the group.

                                                                                    @@ -1216,12 +1216,12 @@

                                                                                    Submodules
                                                                                    -class SpaceGroup(**kwargs)[source]
                                                                                    +class SpaceGroup(**kwargs)[source]

                                                                                    Bases: SymmetryGroup

                                                                                    A SpaceGroup.

                                                                                    -symbol[source]
                                                                                    +symbol[source]

                                                                                    Full International or Hermann-Mauguin Symbol.

                                                                                    Type:
                                                                                    @@ -1232,7 +1232,7 @@

                                                                                    Submodules
                                                                                    -int_number[source]
                                                                                    +int_number[source]

                                                                                    International number.

                                                                                    Type:
                                                                                    @@ -1243,7 +1243,7 @@

                                                                                    Submodules
                                                                                    -generators[source]
                                                                                    +generators[source]

                                                                                    List of generator matrices. Note that 4x4 matrices are used for Space Groups.

                                                                                    Type:
                                                                                    @@ -1254,7 +1254,7 @@

                                                                                    Submodules
                                                                                    -order[source]
                                                                                    +order[source]

                                                                                    Order of Space Group.

                                                                                    Type:
                                                                                    @@ -1289,29 +1289,29 @@

                                                                                    Submodules
                                                                                    -SG_SYMBOLS: ClassVar[set[str]] = {'A-1', 'A112', 'A112/a', 'A112/m', 'A112/n', 'A11a', 'A11m', 'A11n', 'A12/a1', 'A12/m1', 'A12/n1', 'A121', 'A1a1', 'A1m1', 'A1n1', 'A2122', 'A21am', 'A21ma', 'A222', 'A2aa', 'A2mm', 'Aba2', 'Abaa', 'Abaa:2', 'Abm2', 'Abmm', 'Acaa', 'Acaa:2', 'Acmm', 'Ae2a', 'Ae2m', 'Aea2', 'Aea2(-a,c+1/4,b-1/4)', 'Aea2(a,b+1/4,c-1/4)', 'Aea2(b,-a+1/4,c-1/4)', 'Aea2(b,c+1/4,a-1/4)', 'Aeaa', 'Aeaa:1', 'Aeam', 'Aem2', 'Aem2(-a,c+1/4,b-1/4)', 'Aem2(a,b+1/4,c-1/4)', 'Aem2(b,-a+1/4,c-1/4)', 'Aem2(b,c+1/4,a-1/4)', 'Aema', 'Am2a', 'Am2m', 'Ama2', 'Ama2(-a+1/4,c+1/4,b-1/4)', 'Ama2(-a,c+1/4,b-1/4)', 'Ama2(a+1/4,b+1/4,c-1/4)', 'Ama2(a,b+1/4,c-1/4)', 'Ama2(b+1/4,-a+1/4,c-1/4)', 'Ama2(b+1/4,c+1/4,a-1/4)', 'Ama2(b,-a+1/4,c-1/4)', 'Ama2(b,c+1/4,a-1/4)', 'Amaa', 'Amam', 'Amm2', 'Amm2(-a,c+1/4,b-1/4)', 'Amm2(a,b+1/4,c-1/4)', 'Amm2(b,-a+1/4,c-1/4)', 'Amm2(b,c+1/4,a-1/4)', 'Amma', 'Ammm', 'B-1', 'B112', 'B112/b', 'B112/m', 'B112/n', 'B11b', 'B11m', 'B11n', 'B121/m1', 'B1211', 'B2/b11', 'B2/m11', 'B2/n11', 'B211', 'B2212', 'B222', 'B2eb', 'B2em', 'B2mb', 'B2mm', 'Bb11', 'Bb21m', 'Bb2b', 'Bbab', 'Bbab:2', 'Bbcb', 'Bbcb:2', 'Bbe2', 'Bbeb', 'Bbeb:1', 'Bbem', 'Bbm2', 'Bbmb', 'Bbmm', 'Bm11', 'Bm21b', 'Bm2m', 'Bmam', 'Bmcm', 'Bme2', 'Bmeb', 'Bmm2', 'Bmmb', 'Bmmm', 'Bn11', 'C-1', 'C1', 'C12/c1', 'C12/m1', 'C12/m1(-a-1/4,c+1/4,b)', 'C12/m1(a+2*c,a,b)', 'C12/m1(a+2*c-1/4,a+1/4,b)', 'C12/m1(a+c-1/4,b+1/4,c)', 'C12/m1(a,b,a+2*c)', 'C12/m1(a-1/4,b+1/4,a+2*c)', 'C12/m1(a-1/4,b+1/4,c)', 'C12/m1(b,a+2*c,a)', 'C12/m1(b-1/4,-a+1/4,c)', 'C12/m1(b-1/4,a+2*c+1/4,a)', 'C12/m1(b-1/4,c+1/4,a)', 'C12/m1(b-1/4,c+1/4,a+c)', 'C12/m1(c-1/4,a+1/4,b)', 'C12/m1(c-1/4,a+c+1/4,b)', 'C12/m1(c-1/4,b+1/4,-a)', 'C12/n1', 'C121', 'C121(-a-1/4,c-1/4,b)', 'C121(a+2*c,a,b)', 'C121(a+2*c-1/4,a-1/4,b)', 'C121(a+c-1/4,b-1/4,c)', 'C121(a,b,a+2*c)', 'C121(a-1/4,b-1/4,a+2*c)', 'C121(a-1/4,b-1/4,c)', 'C121(c-1/4,a+c-1/4,b)', 'C121(c-1/4,a-1/4,b)', 'C121(c-1/4,b-1/4,-a)', 'C1c1', 'C1c1(2*a+c,b,c)', 'C1m1', 'C1m1(-a-1/4,c-1/4,b)', 'C1m1(a+2*c,a,b)', 'C1m1(a+2*c-1/4,a-1/4,b)', 'C1m1(a+c-1/4,b-1/4,c)', 'C1m1(a,b,a+2*c)', 'C1m1(a-1/4,b-1/4,a+2*c)', 'C1m1(a-1/4,b-1/4,c)', 'C1m1(b,a+2*c,a)', 'C1m1(b-1/4,-a-1/4,c)', 'C1m1(b-1/4,a+2*c-1/4,a)', 'C1m1(b-1/4,c-1/4,a)', 'C1m1(b-1/4,c-1/4,a+c)', 'C1m1(c-1/4,a+c-1/4,b)', 'C1m1(c-1/4,a-1/4,b)', 'C1m1(c-1/4,b-1/4,-a)', 'C1n1', 'C2/c11', 'C2/m11', 'C2/n11', 'C211', 'C222', 'C2221', 'C222_1', 'C2cm', 'C2eb', 'C2me', 'C2mm', 'Cc11', 'Cc2e', 'Cc2m', 'Ccc2', 'Ccc2(a-1/4,b-1/4,c)', 'Ccc2(b-1/4,c-1/4,a)', 'Ccca', 'Ccca:2', 'Cccb', 'Cccb:2', 'Ccce', 'Ccce:1', 'Cccm', 'Cccm(a,b,c-1/4)', 'Cccm(a-1/4,b-1/4,c)', 'Cccm(b,c,a-1/4)', 'Cccm(b-1/4,c-1/4,a)', 'Cccm(c,a,b-1/4)', 'Cccm(c-1/4,a-1/4,b)', 'Ccm21', 'Ccme', 'Ccmm', 'Cm11', 'Cm2e', 'Cm2m', 'Cmc21', 'Cmc21(-a,c+1/4,b)', 'Cmc21(-a-1/4,c-1/4,b)', 'Cmc21(a,b+1/4,c)', 'Cmc21(a-1/4,b-1/4,c)', 'Cmc21(b,-a+1/4,c)', 'Cmc21(b,c+1/4,a)', 'Cmc21(b-1/4,-a-1/4,c)', 'Cmc21(b-1/4,c-1/4,a)', 'Cmc2_1', 'Cmce', 'Cmce(-a-1/4,c-1/4,b)', 'Cmce(a-1/4,b-1/4,c)', 'Cmce(b-1/4,-a-1/4,c)', 'Cmce(b-1/4,c-1/4,a)', 'Cmce(c-1/4,a-1/4,b)', 'Cmce(c-1/4,b-1/4,-a)', 'Cmcm', 'Cmcm(-a+1/2,c-1/4,b+1/4)', 'Cmcm(-a-1/4,c-1/4,b)', 'Cmcm(a+1/2,b-1/4,c+1/4)', 'Cmcm(a-1/4,b-1/4,c)', 'Cmcm(b+1/2,-a-1/4,c+1/4)', 'Cmcm(b+1/2,c-1/4,a+1/4)', 'Cmcm(b-1/4,-a-1/4,c)', 'Cmcm(b-1/4,c-1/4,a)', 'Cmcm(c+1/2,a-1/4,b+1/4)', 'Cmcm(c+1/2,b-1/4,-a+1/4)', 'Cmcm(c-1/4,a-1/4,b)', 'Cmcm(c-1/4,b-1/4,-a)', 'Cmm2', 'Cmm2(2*c,a,b)', 'Cmm2(a-1/4,b-1/4,c)', 'Cmm2(b-1/4,c-1/4,a)', 'Cmma', 'Cmmb', 'Cmme', 'Cmmm', 'Cmmm(a-1/4,b-1/4,c)', 'Cmmm(b-1/4,c-1/4,a)', 'Cmmm(c-1/4,a-1/4,b)', 'Cn11', 'F-43c', 'F-43m', 'F222', 'F23', 'F2dd', 'F2mm', 'F4132', 'F432', 'F4_132', 'Fd-3', 'Fd-3:1', 'Fd-3:2', 'Fd-3c', 'Fd-3c:1', 'Fd-3c:2', 'Fd-3m', 'Fd-3m:1', 'Fd-3m:2', 'Fd2d', 'Fdd2', 'Fddd', 'Fddd:1', 'Fddd:2', 'Fm-3', 'Fm-3(a-1/4,b-1/4,c-1/4)', 'Fm-3c', 'Fm-3c(a+1/4,b+1/4,c+1/4)', 'Fm-3m', 'Fm-3m(a-1/4,b-1/4,c-1/4)', 'Fm2m', 'Fmm2', 'Fmm2(a+1/4,b+1/4,c+1/2)', 'Fmm2(a+1/4,b,c+1/4)', 'Fmm2(a,b-1/4,c-1/4)', 'Fmm2(b+1/4,c+1/4,a+1/2)', 'Fmm2(b+1/4,c,a+1/4)', 'Fmm2(b,c-1/4,a-1/4)', 'Fmmm', 'Fmmm(a+1/2,b+1/4,c+1/4)', 'Fmmm(a+1/4,b+1/4,c)', 'Fmmm(a-1/4,b+1/2,c+1/4)', 'Fmmm(a-1/4,b-1/4,c-1/4)', 'I-1', 'I-4', 'I-42d', 'I-42m', 'I-43d', 'I-43m', 'I-4c2', 'I-4m2', 'I112', 'I112/a', 'I112/b', 'I112/m', 'I11a', 'I11b', 'I11m', 'I12/a1', 'I12/c1', 'I12/m1', 'I121', 'I1a1', 'I1c1', 'I1m1', 'I2/b11', 'I2/c11', 'I2/m11', 'I211', 'I212121', 'I213', 'I222', 'I23', 'I2_12_12_1', 'I2_13', 'I2cb', 'I2cm', 'I2mb', 'I2mm', 'I4', 'I4/m', 'I4/m(a+1/2,b,c)', 'I4/m(a+1/2,b,c-1/4)', 'I4/m(a+b+1/2,-a+b,c)', 'I4/m(a+b+1/2,-a+b,c-1/4)', 'I4/m(a+b,-a+b,c)', 'I4/m(a-1/4,b-1/4,c+1/4)', 'I4/mcm', 'I4/mcm(a+1/2,b,c)', 'I4/mcm(a+1/2,b,c+1/4)', 'I4/mcm(a+1/4,b-1/4,c+1/4)', 'I4/mcm(a+b+1/2,-a+b,c)', 'I4/mcm(a+b+1/2,-a+b,c+1/4)', 'I4/mcm(a+b,-a+b,c)', 'I4/mcm(a+b,-a+b,c+1/4)', 'I4/mcm(a,b,c+1/4)', 'I4/mcm(a-1/4,b-1/4,c+1/4)', 'I4/mmm', 'I4/mmm(a+1/2,b,c)', 'I4/mmm(a+1/2,b,c-1/4)', 'I4/mmm(a+1/4,b-1/4,c+1/4)', 'I4/mmm(a+b+1/2,-a+b,c)', 'I4/mmm(a+b+1/2,-a+b,c-1/4)', 'I4/mmm(a+b,-a+b,c)', 'I4/mmm(a-1/4,b-1/4,c+1/4)', 'I41', 'I41/a', 'I41/a:1', 'I41/a:2', 'I41/acd', 'I41/acd:1', 'I41/acd:2', 'I41/amd', 'I41/amd:1', 'I41/amd:2', 'I4122', 'I4132', 'I41cd', 'I41md', 'I422', 'I432', 'I4_1', 'I4_1/a', 'I4_1/acd', 'I4_1/amd', 'I4_122', 'I4_132', 'I4_1cd', 'I4_1md', 'I4cm', 'I4mm', 'Ia-3', 'Ia-3d', 'Ib11', 'Iba2', 'Iba2(a-1/4,b-1/4,c+1/4)', 'Iba2(b-1/4,c-1/4,a+1/4)', 'Ibam', 'Ibam(a+1/4,b-1/4,c+1/4)', 'Ibam(a,b,c+1/4)', 'Ibam(b+1/4,c-1/4,a+1/4)', 'Ibam(b,c,a+1/4)', 'Ibam(c+1/4,a-1/4,b+1/4)', 'Ibam(c,a,b+1/4)', 'Ibca', 'Ibm2', 'Ibmm', 'Ic11', 'Ic2a', 'Ic2m', 'Icab', 'Icma', 'Icmm', 'Im-3', 'Im-3(a-1/4,b-1/4,c-1/4)', 'Im-3m', 'Im-3m(a-1/4,b-1/4,c-1/4)', 'Im11', 'Im2a', 'Im2m', 'Ima2', 'Ima2(-a-1/4,c-1/4,b+1/4)', 'Ima2(a-1/4,b-1/4,c+1/4)', 'Ima2(b-1/4,-a-1/4,c+1/4)', 'Ima2(b-1/4,c-1/4,a+1/4)', 'Imam', 'Imcb', 'Imcm', 'Imm2', 'Imm2(a,b-1/4,c)', 'Imm2(a-1/4,b,c+1/4)', 'Imm2(b,c-1/4,a)', 'Imm2(b-1/4,c,a+1/4)', 'Imma', 'Immb', 'Immm', 'Immm(a+1/4,b-1/4,c+1/4)', 'Immm(a,b,c-1/4)', 'Immm(a,b-1/4,c)', 'Immm(a-1/4,b,c)', 'P-1', 'P-1(-a+b+c,a-b+c,a+b-c)', 'P-3', 'P-31c', 'P-31m', 'P-3c1', 'P-3m1', 'P-4', 'P-421c', 'P-421m', 'P-42_1c', 'P-42_1m', 'P-42c', 'P-42m', 'P-43m', 'P-43n', 'P-4b2', 'P-4c2', 'P-4m2', 'P-4n2', 'P-6', 'P-62c', 'P-62m', 'P-6c2', 'P-6m2', 'P1', 'P1(-a+b+c,a-b+c,a+b-c)', 'P1(-a+c,-b,a+c)', 'P1(-a,-b+c,b+c)', 'P1(b+c,a+c,a+b)', 'P112', 'P112/a', 'P112/b', 'P112/m', 'P112/n', 'P1121', 'P1121/a', 'P1121/b', 'P1121/m', 'P1121/n', 'P11a', 'P11b', 'P11m', 'P11n', 'P12/a1', 'P12/c1', 'P12/c1(2*a+c,b,c)', 'P12/c1(a,2*b,c)', 'P12/c1(b,c,2*a+c)', 'P12/c1(c,2*a+c,b)', 'P12/m1', 'P12/m1(2*a+c,b,c)', 'P12/m1(b,c,2*a+c)', 'P12/m1(c,2*a+c,b)', 'P12/n1', 'P121', 'P121(2*a+c,b,c)', 'P121(c,2*a+c,b)', 'P121/a1', 'P121/c1', 'P121/c1(2*a+c,b,c)', 'P121/c1(2*c,2*a+c,b)', 'P121/c1(b,c,2*a+c)', 'P121/c1(c,2*a+c,b)', 'P121/m1', 'P121/m1(b,c,2*a+c)', 'P121/m1(c,2*a+c,b)', 'P121/n1', 'P1211', 'P1211(a-1/4,b,c)', 'P1211(c,2*a+c,b)', 'P12_1/c1', 'P12_1/m1', 'P12_11', 'P1a1', 'P1c1', 'P1c1(2*a+c,b,c)', 'P1c1(b,c,2*a+c)', 'P1c1(c,2*a+c,b)', 'P1m1', 'P1m1(2*a+c,b,c)', 'P1m1(b,c,2*a+c)', 'P1m1(c,2*a+c,b)', 'P1n1', 'P2/b11', 'P2/c11', 'P2/m11', 'P2/n11', 'P21/b11', 'P21/c11', 'P21/m11', 'P21/n11', 'P211', 'P2111', 'P21212', 'P212121', 'P212121(originshiftx,y,z+1/4)', 'P2122', 'P21221', 'P213', 'P21ab', 'P21am', 'P21ca', 'P21cn', 'P21ma', 'P21mn', 'P21nb', 'P21nm', 'P2212', 'P22121', 'P222', 'P2221', 'P222_1', 'P23', 'P2_12_12', 'P2_12_12_1', 'P2_13', 'P2aa', 'P2an', 'P2cb', 'P2cm', 'P2mb', 'P2mm', 'P2na', 'P2nn', 'P3', 'P31', 'P3112', 'P312', 'P3121', 'P31c', 'P31m', 'P32', 'P321', 'P3212', 'P3221', 'P3_1', 'P3_112', 'P3_121', 'P3_2', 'P3_212', 'P3_221', 'P3c1', 'P3m1', 'P4', 'P4/m', 'P4/m(a+b,-a+b+1/2,c)', 'P4/m(a+b,-a+b,c)', 'P4/mbm', 'P4/mcc', 'P4/mcc(a+b,-a+b+1/2,c)', 'P4/mcc(a+b,-a+b,c)', 'P4/mcc(a+b,-a+b,c+1/4)', 'P4/mmm', 'P4/mmm(a+b,-a+b+1/2,c)', 'P4/mmm(a+b,-a+b,c)', 'P4/mnc', 'P4/n', 'P4/n:1', 'P4/n:2', 'P4/nbm', 'P4/nbm:1', 'P4/nbm:2', 'P4/ncc', 'P4/ncc:1', 'P4/ncc:2', 'P4/nmm', 'P4/nmm:1', 'P4/nmm:2', 'P4/nnc', 'P4/nnc:1', 'P4/nnc:2', 'P41', 'P41212', 'P4122', 'P4132', 'P42', 'P42/m', 'P42/m(a+b,-a+b+1/2,c)', 'P42/m(a+b,-a+b,c)', 'P42/m(a+b,-a+b,c-1/4)', 'P42/mbc', 'P42/mcm', 'P42/mcm(a+b,-a+b+1/2,c)', 'P42/mcm(a+b,-a+b,c)', 'P42/mcm(a+b,-a+b,c+1/4)', 'P42/mmc', 'P42/mmc(a+b,-a+b+1/2,c)', 'P42/mmc(a+b,-a+b,c)', 'P42/mmc(a+b,-a+b,c-1/4)', 'P42/mnm', 'P42/n', 'P42/n:1', 'P42/n:2', 'P42/nbc', 'P42/nbc:1', 'P42/nbc:2', 'P42/ncm', 'P42/ncm:1', 'P42/ncm:2', 'P42/nmc', 'P42/nmc:1', 'P42/nmc:2', 'P42/nnm', 'P42/nnm:1', 'P42/nnm:2', 'P4212', 'P422', 'P42212', 'P4222', 'P4232', 'P42_12', 'P42bc', 'P42cm', 'P42mc', 'P42nm', 'P43', 'P432', 'P43212', 'P4322', 'P4332', 'P4_1', 'P4_122', 'P4_12_12', 'P4_132', 'P4_2', 'P4_2/m', 'P4_2/mbc', 'P4_2/mcm', 'P4_2/mmc', 'P4_2/mnm', 'P4_2/n', 'P4_2/nbc', 'P4_2/ncm', 'P4_2/nmc', 'P4_2/nnm', 'P4_222', 'P4_22_12', 'P4_232', 'P4_2bc', 'P4_2cm', 'P4_2mc', 'P4_2nm', 'P4_3', 'P4_322', 'P4_32_12', 'P4_332', 'P4bm', 'P4bm(a,b,2*c)', 'P4cc', 'P4mm', 'P4nc', 'P6', 'P6/m', 'P6/m(2*a,2*b,2*c)', 'P6/m(2*a,2*b,c)', 'P6/mcc', 'P6/mcc(2*a,2*b,c)', 'P6/mmm', 'P6/mmm(2*a,2*b,2*c)', 'P6/mmm(2*a,2*b,c)', 'P61', 'P6122', 'P62', 'P622', 'P6222', 'P63', 'P63/m', 'P63/m(2*a,2*b,c)', 'P63/mcm', 'P63/mcm(2*a,2*b,c)', 'P63/mmc', 'P63/mmc(2*a,2*b,c)', 'P6322', 'P63cm', 'P63mc', 'P64', 'P6422', 'P65', 'P6522', 'P6_1', 'P6_122', 'P6_2', 'P6_222', 'P6_3', 'P6_3/m', 'P6_3/mcm', 'P6_3/mmc', 'P6_322', 'P6_3cm', 'P6_3mc', 'P6_4', 'P6_422', 'P6_5', 'P6_522', 'P6cc', 'P6mm', 'Pa-3', 'Pb11', 'Pb21a', 'Pb21m', 'Pb2b', 'Pb2n', 'Pba2', 'Pbaa', 'Pbab', 'Pbam', 'Pban', 'Pban:1', 'Pban:2', 'Pbc21', 'Pbca', 'Pbcb', 'Pbcm', 'Pbcn', 'Pbm2', 'Pbma', 'Pbmb', 'Pbmm', 'Pbmn', 'Pbn21', 'Pbna', 'Pbnb', 'Pbnm', 'Pbnn', 'Pc11', 'Pc21b', 'Pc21n', 'Pc2a', 'Pc2m', 'Pca21', 'Pca2_1', 'Pcaa', 'Pcab', 'Pcam', 'Pcan', 'Pcc2', 'Pcca', 'Pccb', 'Pccm', 'Pccn', 'Pcm21', 'Pcma', 'Pcmb', 'Pcmm', 'Pcmn', 'Pcn2', 'Pcna', 'Pcna:1', 'Pcna:2', 'Pcnb', 'Pcnm', 'Pcnn', 'Pm-3', 'Pm-3m', 'Pm-3n', 'Pm11', 'Pm21b', 'Pm21n', 'Pm2a', 'Pm2m', 'Pma2', 'Pmaa', 'Pmab', 'Pmam', 'Pman', 'Pmc21', 'Pmc21(2*a,b,c)', 'Pmc2_1', 'Pmca', 'Pmcb', 'Pmcm', 'Pmcn', 'Pmm2', 'Pmma', 'Pmma(2*b+1/4,c,a-1/3)', 'Pmma(2*b,c,a)', 'Pmmb', 'Pmmm', 'Pmmm(2*a,2*b,c)', 'Pmmn', 'Pmmn:1', 'Pmmn:2', 'Pmn21', 'Pmn2_1', 'Pmna', 'Pmnb', 'Pmnm', 'Pmnm:1', 'Pmnm:2', 'Pmnn', 'Pn-3', 'Pn-3:1', 'Pn-3:2', 'Pn-3m', 'Pn-3m:1', 'Pn-3m:2', 'Pn-3n', 'Pn-3n:1', 'Pn-3n:2', 'Pn11', 'Pn21a', 'Pn21m', 'Pn2b', 'Pn2n', 'Pna21', 'Pna2_1', 'Pnaa', 'Pnab', 'Pnam', 'Pnan', 'Pnc2', 'Pnca', 'Pncb', 'Pncb:1', 'Pncb:2', 'Pncm', 'Pncn', 'Pnm21', 'Pnma', 'Pnma(c,a-1/4,b)', 'Pnmb', 'Pnmm', 'Pnmm:1', 'Pnmm:2', 'Pnmn', 'Pnn2', 'Pnna', 'Pnnb', 'Pnnm', 'Pnnn', 'Pnnn:1', 'Pnnn:2', 'R-3', 'R-3:H', 'R-3:R', 'R-3c', 'R-3c:H', 'R-3c:R', 'R-3m', 'R-3m:H', 'R-3m:R', 'R12/c1', 'R3', 'R32', 'R32:H', 'R32:R', 'R3:H', 'R3:R', 'R3c', 'R3c:H', 'R3c:R', 'R3m', 'R3m:H', 'R3m:R'}[source]
                                                                                    +SG_SYMBOLS: ClassVar[set[str]] = {'A-1', 'A112', 'A112/a', 'A112/m', 'A112/n', 'A11a', 'A11m', 'A11n', 'A12/a1', 'A12/m1', 'A12/n1', 'A121', 'A1a1', 'A1m1', 'A1n1', 'A2122', 'A21am', 'A21ma', 'A222', 'A2aa', 'A2mm', 'Aba2', 'Abaa', 'Abaa:2', 'Abm2', 'Abmm', 'Acaa', 'Acaa:2', 'Acmm', 'Ae2a', 'Ae2m', 'Aea2', 'Aea2(-a,c+1/4,b-1/4)', 'Aea2(a,b+1/4,c-1/4)', 'Aea2(b,-a+1/4,c-1/4)', 'Aea2(b,c+1/4,a-1/4)', 'Aeaa', 'Aeaa:1', 'Aeam', 'Aem2', 'Aem2(-a,c+1/4,b-1/4)', 'Aem2(a,b+1/4,c-1/4)', 'Aem2(b,-a+1/4,c-1/4)', 'Aem2(b,c+1/4,a-1/4)', 'Aema', 'Am2a', 'Am2m', 'Ama2', 'Ama2(-a+1/4,c+1/4,b-1/4)', 'Ama2(-a,c+1/4,b-1/4)', 'Ama2(a+1/4,b+1/4,c-1/4)', 'Ama2(a,b+1/4,c-1/4)', 'Ama2(b+1/4,-a+1/4,c-1/4)', 'Ama2(b+1/4,c+1/4,a-1/4)', 'Ama2(b,-a+1/4,c-1/4)', 'Ama2(b,c+1/4,a-1/4)', 'Amaa', 'Amam', 'Amm2', 'Amm2(-a,c+1/4,b-1/4)', 'Amm2(a,b+1/4,c-1/4)', 'Amm2(b,-a+1/4,c-1/4)', 'Amm2(b,c+1/4,a-1/4)', 'Amma', 'Ammm', 'B-1', 'B112', 'B112/b', 'B112/m', 'B112/n', 'B11b', 'B11m', 'B11n', 'B121/m1', 'B1211', 'B2/b11', 'B2/m11', 'B2/n11', 'B211', 'B2212', 'B222', 'B2eb', 'B2em', 'B2mb', 'B2mm', 'Bb11', 'Bb21m', 'Bb2b', 'Bbab', 'Bbab:2', 'Bbcb', 'Bbcb:2', 'Bbe2', 'Bbeb', 'Bbeb:1', 'Bbem', 'Bbm2', 'Bbmb', 'Bbmm', 'Bm11', 'Bm21b', 'Bm2m', 'Bmam', 'Bmcm', 'Bme2', 'Bmeb', 'Bmm2', 'Bmmb', 'Bmmm', 'Bn11', 'C-1', 'C1', 'C12/c1', 'C12/m1', 'C12/m1(-a-1/4,c+1/4,b)', 'C12/m1(a+2*c,a,b)', 'C12/m1(a+2*c-1/4,a+1/4,b)', 'C12/m1(a+c-1/4,b+1/4,c)', 'C12/m1(a,b,a+2*c)', 'C12/m1(a-1/4,b+1/4,a+2*c)', 'C12/m1(a-1/4,b+1/4,c)', 'C12/m1(b,a+2*c,a)', 'C12/m1(b-1/4,-a+1/4,c)', 'C12/m1(b-1/4,a+2*c+1/4,a)', 'C12/m1(b-1/4,c+1/4,a)', 'C12/m1(b-1/4,c+1/4,a+c)', 'C12/m1(c-1/4,a+1/4,b)', 'C12/m1(c-1/4,a+c+1/4,b)', 'C12/m1(c-1/4,b+1/4,-a)', 'C12/n1', 'C121', 'C121(-a-1/4,c-1/4,b)', 'C121(a+2*c,a,b)', 'C121(a+2*c-1/4,a-1/4,b)', 'C121(a+c-1/4,b-1/4,c)', 'C121(a,b,a+2*c)', 'C121(a-1/4,b-1/4,a+2*c)', 'C121(a-1/4,b-1/4,c)', 'C121(c-1/4,a+c-1/4,b)', 'C121(c-1/4,a-1/4,b)', 'C121(c-1/4,b-1/4,-a)', 'C1c1', 'C1c1(2*a+c,b,c)', 'C1m1', 'C1m1(-a-1/4,c-1/4,b)', 'C1m1(a+2*c,a,b)', 'C1m1(a+2*c-1/4,a-1/4,b)', 'C1m1(a+c-1/4,b-1/4,c)', 'C1m1(a,b,a+2*c)', 'C1m1(a-1/4,b-1/4,a+2*c)', 'C1m1(a-1/4,b-1/4,c)', 'C1m1(b,a+2*c,a)', 'C1m1(b-1/4,-a-1/4,c)', 'C1m1(b-1/4,a+2*c-1/4,a)', 'C1m1(b-1/4,c-1/4,a)', 'C1m1(b-1/4,c-1/4,a+c)', 'C1m1(c-1/4,a+c-1/4,b)', 'C1m1(c-1/4,a-1/4,b)', 'C1m1(c-1/4,b-1/4,-a)', 'C1n1', 'C2/c11', 'C2/m11', 'C2/n11', 'C211', 'C222', 'C2221', 'C222_1', 'C2cm', 'C2eb', 'C2me', 'C2mm', 'Cc11', 'Cc2e', 'Cc2m', 'Ccc2', 'Ccc2(a-1/4,b-1/4,c)', 'Ccc2(b-1/4,c-1/4,a)', 'Ccca', 'Ccca:2', 'Cccb', 'Cccb:2', 'Ccce', 'Ccce:1', 'Cccm', 'Cccm(a,b,c-1/4)', 'Cccm(a-1/4,b-1/4,c)', 'Cccm(b,c,a-1/4)', 'Cccm(b-1/4,c-1/4,a)', 'Cccm(c,a,b-1/4)', 'Cccm(c-1/4,a-1/4,b)', 'Ccm21', 'Ccme', 'Ccmm', 'Cm11', 'Cm2e', 'Cm2m', 'Cmc21', 'Cmc21(-a,c+1/4,b)', 'Cmc21(-a-1/4,c-1/4,b)', 'Cmc21(a,b+1/4,c)', 'Cmc21(a-1/4,b-1/4,c)', 'Cmc21(b,-a+1/4,c)', 'Cmc21(b,c+1/4,a)', 'Cmc21(b-1/4,-a-1/4,c)', 'Cmc21(b-1/4,c-1/4,a)', 'Cmc2_1', 'Cmce', 'Cmce(-a-1/4,c-1/4,b)', 'Cmce(a-1/4,b-1/4,c)', 'Cmce(b-1/4,-a-1/4,c)', 'Cmce(b-1/4,c-1/4,a)', 'Cmce(c-1/4,a-1/4,b)', 'Cmce(c-1/4,b-1/4,-a)', 'Cmcm', 'Cmcm(-a+1/2,c-1/4,b+1/4)', 'Cmcm(-a-1/4,c-1/4,b)', 'Cmcm(a+1/2,b-1/4,c+1/4)', 'Cmcm(a-1/4,b-1/4,c)', 'Cmcm(b+1/2,-a-1/4,c+1/4)', 'Cmcm(b+1/2,c-1/4,a+1/4)', 'Cmcm(b-1/4,-a-1/4,c)', 'Cmcm(b-1/4,c-1/4,a)', 'Cmcm(c+1/2,a-1/4,b+1/4)', 'Cmcm(c+1/2,b-1/4,-a+1/4)', 'Cmcm(c-1/4,a-1/4,b)', 'Cmcm(c-1/4,b-1/4,-a)', 'Cmm2', 'Cmm2(2*c,a,b)', 'Cmm2(a-1/4,b-1/4,c)', 'Cmm2(b-1/4,c-1/4,a)', 'Cmma', 'Cmmb', 'Cmme', 'Cmmm', 'Cmmm(a-1/4,b-1/4,c)', 'Cmmm(b-1/4,c-1/4,a)', 'Cmmm(c-1/4,a-1/4,b)', 'Cn11', 'F-43c', 'F-43m', 'F222', 'F23', 'F2dd', 'F2mm', 'F4132', 'F432', 'F4_132', 'Fd-3', 'Fd-3:1', 'Fd-3:2', 'Fd-3c', 'Fd-3c:1', 'Fd-3c:2', 'Fd-3m', 'Fd-3m:1', 'Fd-3m:2', 'Fd2d', 'Fdd2', 'Fddd', 'Fddd:1', 'Fddd:2', 'Fm-3', 'Fm-3(a-1/4,b-1/4,c-1/4)', 'Fm-3c', 'Fm-3c(a+1/4,b+1/4,c+1/4)', 'Fm-3m', 'Fm-3m(a-1/4,b-1/4,c-1/4)', 'Fm2m', 'Fmm2', 'Fmm2(a+1/4,b+1/4,c+1/2)', 'Fmm2(a+1/4,b,c+1/4)', 'Fmm2(a,b-1/4,c-1/4)', 'Fmm2(b+1/4,c+1/4,a+1/2)', 'Fmm2(b+1/4,c,a+1/4)', 'Fmm2(b,c-1/4,a-1/4)', 'Fmmm', 'Fmmm(a+1/2,b+1/4,c+1/4)', 'Fmmm(a+1/4,b+1/4,c)', 'Fmmm(a-1/4,b+1/2,c+1/4)', 'Fmmm(a-1/4,b-1/4,c-1/4)', 'I-1', 'I-4', 'I-42d', 'I-42m', 'I-43d', 'I-43m', 'I-4c2', 'I-4m2', 'I112', 'I112/a', 'I112/b', 'I112/m', 'I11a', 'I11b', 'I11m', 'I12/a1', 'I12/c1', 'I12/m1', 'I121', 'I1a1', 'I1c1', 'I1m1', 'I2/b11', 'I2/c11', 'I2/m11', 'I211', 'I212121', 'I213', 'I222', 'I23', 'I2_12_12_1', 'I2_13', 'I2cb', 'I2cm', 'I2mb', 'I2mm', 'I4', 'I4/m', 'I4/m(a+1/2,b,c)', 'I4/m(a+1/2,b,c-1/4)', 'I4/m(a+b+1/2,-a+b,c)', 'I4/m(a+b+1/2,-a+b,c-1/4)', 'I4/m(a+b,-a+b,c)', 'I4/m(a-1/4,b-1/4,c+1/4)', 'I4/mcm', 'I4/mcm(a+1/2,b,c)', 'I4/mcm(a+1/2,b,c+1/4)', 'I4/mcm(a+1/4,b-1/4,c+1/4)', 'I4/mcm(a+b+1/2,-a+b,c)', 'I4/mcm(a+b+1/2,-a+b,c+1/4)', 'I4/mcm(a+b,-a+b,c)', 'I4/mcm(a+b,-a+b,c+1/4)', 'I4/mcm(a,b,c+1/4)', 'I4/mcm(a-1/4,b-1/4,c+1/4)', 'I4/mmm', 'I4/mmm(a+1/2,b,c)', 'I4/mmm(a+1/2,b,c-1/4)', 'I4/mmm(a+1/4,b-1/4,c+1/4)', 'I4/mmm(a+b+1/2,-a+b,c)', 'I4/mmm(a+b+1/2,-a+b,c-1/4)', 'I4/mmm(a+b,-a+b,c)', 'I4/mmm(a-1/4,b-1/4,c+1/4)', 'I41', 'I41/a', 'I41/a:1', 'I41/a:2', 'I41/acd', 'I41/acd:1', 'I41/acd:2', 'I41/amd', 'I41/amd:1', 'I41/amd:2', 'I4122', 'I4132', 'I41cd', 'I41md', 'I422', 'I432', 'I4_1', 'I4_1/a', 'I4_1/acd', 'I4_1/amd', 'I4_122', 'I4_132', 'I4_1cd', 'I4_1md', 'I4cm', 'I4mm', 'Ia-3', 'Ia-3d', 'Ib11', 'Iba2', 'Iba2(a-1/4,b-1/4,c+1/4)', 'Iba2(b-1/4,c-1/4,a+1/4)', 'Ibam', 'Ibam(a+1/4,b-1/4,c+1/4)', 'Ibam(a,b,c+1/4)', 'Ibam(b+1/4,c-1/4,a+1/4)', 'Ibam(b,c,a+1/4)', 'Ibam(c+1/4,a-1/4,b+1/4)', 'Ibam(c,a,b+1/4)', 'Ibca', 'Ibm2', 'Ibmm', 'Ic11', 'Ic2a', 'Ic2m', 'Icab', 'Icma', 'Icmm', 'Im-3', 'Im-3(a-1/4,b-1/4,c-1/4)', 'Im-3m', 'Im-3m(a-1/4,b-1/4,c-1/4)', 'Im11', 'Im2a', 'Im2m', 'Ima2', 'Ima2(-a-1/4,c-1/4,b+1/4)', 'Ima2(a-1/4,b-1/4,c+1/4)', 'Ima2(b-1/4,-a-1/4,c+1/4)', 'Ima2(b-1/4,c-1/4,a+1/4)', 'Imam', 'Imcb', 'Imcm', 'Imm2', 'Imm2(a,b-1/4,c)', 'Imm2(a-1/4,b,c+1/4)', 'Imm2(b,c-1/4,a)', 'Imm2(b-1/4,c,a+1/4)', 'Imma', 'Immb', 'Immm', 'Immm(a+1/4,b-1/4,c+1/4)', 'Immm(a,b,c-1/4)', 'Immm(a,b-1/4,c)', 'Immm(a-1/4,b,c)', 'P-1', 'P-1(-a+b+c,a-b+c,a+b-c)', 'P-3', 'P-31c', 'P-31m', 'P-3c1', 'P-3m1', 'P-4', 'P-421c', 'P-421m', 'P-42_1c', 'P-42_1m', 'P-42c', 'P-42m', 'P-43m', 'P-43n', 'P-4b2', 'P-4c2', 'P-4m2', 'P-4n2', 'P-6', 'P-62c', 'P-62m', 'P-6c2', 'P-6m2', 'P1', 'P1(-a+b+c,a-b+c,a+b-c)', 'P1(-a+c,-b,a+c)', 'P1(-a,-b+c,b+c)', 'P1(b+c,a+c,a+b)', 'P112', 'P112/a', 'P112/b', 'P112/m', 'P112/n', 'P1121', 'P1121/a', 'P1121/b', 'P1121/m', 'P1121/n', 'P11a', 'P11b', 'P11m', 'P11n', 'P12/a1', 'P12/c1', 'P12/c1(2*a+c,b,c)', 'P12/c1(a,2*b,c)', 'P12/c1(b,c,2*a+c)', 'P12/c1(c,2*a+c,b)', 'P12/m1', 'P12/m1(2*a+c,b,c)', 'P12/m1(b,c,2*a+c)', 'P12/m1(c,2*a+c,b)', 'P12/n1', 'P121', 'P121(2*a+c,b,c)', 'P121(c,2*a+c,b)', 'P121/a1', 'P121/c1', 'P121/c1(2*a+c,b,c)', 'P121/c1(2*c,2*a+c,b)', 'P121/c1(b,c,2*a+c)', 'P121/c1(c,2*a+c,b)', 'P121/m1', 'P121/m1(b,c,2*a+c)', 'P121/m1(c,2*a+c,b)', 'P121/n1', 'P1211', 'P1211(a-1/4,b,c)', 'P1211(c,2*a+c,b)', 'P12_1/c1', 'P12_1/m1', 'P12_11', 'P1a1', 'P1c1', 'P1c1(2*a+c,b,c)', 'P1c1(b,c,2*a+c)', 'P1c1(c,2*a+c,b)', 'P1m1', 'P1m1(2*a+c,b,c)', 'P1m1(b,c,2*a+c)', 'P1m1(c,2*a+c,b)', 'P1n1', 'P2/b11', 'P2/c11', 'P2/m11', 'P2/n11', 'P21/b11', 'P21/c11', 'P21/m11', 'P21/n11', 'P211', 'P2111', 'P21212', 'P212121', 'P212121(originshiftx,y,z+1/4)', 'P2122', 'P21221', 'P213', 'P21ab', 'P21am', 'P21ca', 'P21cn', 'P21ma', 'P21mn', 'P21nb', 'P21nm', 'P2212', 'P22121', 'P222', 'P2221', 'P222_1', 'P23', 'P2_12_12', 'P2_12_12_1', 'P2_13', 'P2aa', 'P2an', 'P2cb', 'P2cm', 'P2mb', 'P2mm', 'P2na', 'P2nn', 'P3', 'P31', 'P3112', 'P312', 'P3121', 'P31c', 'P31m', 'P32', 'P321', 'P3212', 'P3221', 'P3_1', 'P3_112', 'P3_121', 'P3_2', 'P3_212', 'P3_221', 'P3c1', 'P3m1', 'P4', 'P4/m', 'P4/m(a+b,-a+b+1/2,c)', 'P4/m(a+b,-a+b,c)', 'P4/mbm', 'P4/mcc', 'P4/mcc(a+b,-a+b+1/2,c)', 'P4/mcc(a+b,-a+b,c)', 'P4/mcc(a+b,-a+b,c+1/4)', 'P4/mmm', 'P4/mmm(a+b,-a+b+1/2,c)', 'P4/mmm(a+b,-a+b,c)', 'P4/mnc', 'P4/n', 'P4/n:1', 'P4/n:2', 'P4/nbm', 'P4/nbm:1', 'P4/nbm:2', 'P4/ncc', 'P4/ncc:1', 'P4/ncc:2', 'P4/nmm', 'P4/nmm:1', 'P4/nmm:2', 'P4/nnc', 'P4/nnc:1', 'P4/nnc:2', 'P41', 'P41212', 'P4122', 'P4132', 'P42', 'P42/m', 'P42/m(a+b,-a+b+1/2,c)', 'P42/m(a+b,-a+b,c)', 'P42/m(a+b,-a+b,c-1/4)', 'P42/mbc', 'P42/mcm', 'P42/mcm(a+b,-a+b+1/2,c)', 'P42/mcm(a+b,-a+b,c)', 'P42/mcm(a+b,-a+b,c+1/4)', 'P42/mmc', 'P42/mmc(a+b,-a+b+1/2,c)', 'P42/mmc(a+b,-a+b,c)', 'P42/mmc(a+b,-a+b,c-1/4)', 'P42/mnm', 'P42/n', 'P42/n:1', 'P42/n:2', 'P42/nbc', 'P42/nbc:1', 'P42/nbc:2', 'P42/ncm', 'P42/ncm:1', 'P42/ncm:2', 'P42/nmc', 'P42/nmc:1', 'P42/nmc:2', 'P42/nnm', 'P42/nnm:1', 'P42/nnm:2', 'P4212', 'P422', 'P42212', 'P4222', 'P4232', 'P42_12', 'P42bc', 'P42cm', 'P42mc', 'P42nm', 'P43', 'P432', 'P43212', 'P4322', 'P4332', 'P4_1', 'P4_122', 'P4_12_12', 'P4_132', 'P4_2', 'P4_2/m', 'P4_2/mbc', 'P4_2/mcm', 'P4_2/mmc', 'P4_2/mnm', 'P4_2/n', 'P4_2/nbc', 'P4_2/ncm', 'P4_2/nmc', 'P4_2/nnm', 'P4_222', 'P4_22_12', 'P4_232', 'P4_2bc', 'P4_2cm', 'P4_2mc', 'P4_2nm', 'P4_3', 'P4_322', 'P4_32_12', 'P4_332', 'P4bm', 'P4bm(a,b,2*c)', 'P4cc', 'P4mm', 'P4nc', 'P6', 'P6/m', 'P6/m(2*a,2*b,2*c)', 'P6/m(2*a,2*b,c)', 'P6/mcc', 'P6/mcc(2*a,2*b,c)', 'P6/mmm', 'P6/mmm(2*a,2*b,2*c)', 'P6/mmm(2*a,2*b,c)', 'P61', 'P6122', 'P62', 'P622', 'P6222', 'P63', 'P63/m', 'P63/m(2*a,2*b,c)', 'P63/mcm', 'P63/mcm(2*a,2*b,c)', 'P63/mmc', 'P63/mmc(2*a,2*b,c)', 'P6322', 'P63cm', 'P63mc', 'P64', 'P6422', 'P65', 'P6522', 'P6_1', 'P6_122', 'P6_2', 'P6_222', 'P6_3', 'P6_3/m', 'P6_3/mcm', 'P6_3/mmc', 'P6_322', 'P6_3cm', 'P6_3mc', 'P6_4', 'P6_422', 'P6_5', 'P6_522', 'P6cc', 'P6mm', 'Pa-3', 'Pb11', 'Pb21a', 'Pb21m', 'Pb2b', 'Pb2n', 'Pba2', 'Pbaa', 'Pbab', 'Pbam', 'Pban', 'Pban:1', 'Pban:2', 'Pbc21', 'Pbca', 'Pbcb', 'Pbcm', 'Pbcn', 'Pbm2', 'Pbma', 'Pbmb', 'Pbmm', 'Pbmn', 'Pbn21', 'Pbna', 'Pbnb', 'Pbnm', 'Pbnn', 'Pc11', 'Pc21b', 'Pc21n', 'Pc2a', 'Pc2m', 'Pca21', 'Pca2_1', 'Pcaa', 'Pcab', 'Pcam', 'Pcan', 'Pcc2', 'Pcca', 'Pccb', 'Pccm', 'Pccn', 'Pcm21', 'Pcma', 'Pcmb', 'Pcmm', 'Pcmn', 'Pcn2', 'Pcna', 'Pcna:1', 'Pcna:2', 'Pcnb', 'Pcnm', 'Pcnn', 'Pm-3', 'Pm-3m', 'Pm-3n', 'Pm11', 'Pm21b', 'Pm21n', 'Pm2a', 'Pm2m', 'Pma2', 'Pmaa', 'Pmab', 'Pmam', 'Pman', 'Pmc21', 'Pmc21(2*a,b,c)', 'Pmc2_1', 'Pmca', 'Pmcb', 'Pmcm', 'Pmcn', 'Pmm2', 'Pmma', 'Pmma(2*b+1/4,c,a-1/3)', 'Pmma(2*b,c,a)', 'Pmmb', 'Pmmm', 'Pmmm(2*a,2*b,c)', 'Pmmn', 'Pmmn:1', 'Pmmn:2', 'Pmn21', 'Pmn2_1', 'Pmna', 'Pmnb', 'Pmnm', 'Pmnm:1', 'Pmnm:2', 'Pmnn', 'Pn-3', 'Pn-3:1', 'Pn-3:2', 'Pn-3m', 'Pn-3m:1', 'Pn-3m:2', 'Pn-3n', 'Pn-3n:1', 'Pn-3n:2', 'Pn11', 'Pn21a', 'Pn21m', 'Pn2b', 'Pn2n', 'Pna21', 'Pna2_1', 'Pnaa', 'Pnab', 'Pnam', 'Pnan', 'Pnc2', 'Pnca', 'Pncb', 'Pncb:1', 'Pncb:2', 'Pncm', 'Pncn', 'Pnm21', 'Pnma', 'Pnma(c,a-1/4,b)', 'Pnmb', 'Pnmm', 'Pnmm:1', 'Pnmm:2', 'Pnmn', 'Pnn2', 'Pnna', 'Pnnb', 'Pnnm', 'Pnnn', 'Pnnn:1', 'Pnnn:2', 'R-3', 'R-3:H', 'R-3:R', 'R-3c', 'R-3c:H', 'R-3c:R', 'R-3m', 'R-3m:H', 'R-3m:R', 'R12/c1', 'R3', 'R32', 'R32:H', 'R32:R', 'R3:H', 'R3:R', 'R3c', 'R3c:H', 'R3c:R', 'R3m', 'R3m:H', 'R3m:R'}[source]

                                                                                    -SYMM_OPS = [{'hall': ' P 1', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z'], 'universal_h_m': 'P1'}, {'hall': '-P 1', 'hermann_mauguin': 'P-1', 'hermann_mauguin_u': 'P-1', 'ncsym': ['x,y,z', '-x,-y,-z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'P-1', 'symops': ['x,y,z', '-x,-y,-z'], 'universal_h_m': 'P-1'}, {'hall': ' P 2y', 'hermann_mauguin': 'P121', 'hermann_mauguin_u': 'P121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', '-x,y,-z'], 'universal_h_m': 'P121'}, {'hall': ' P 2', 'hermann_mauguin': 'P112', 'hermann_mauguin_u': 'P112', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', '-x,-y,z'], 'universal_h_m': 'P112'}, {'hall': ' P 2x', 'hermann_mauguin': 'P211', 'hermann_mauguin_u': 'P211', 'ncsym': ['x,y,z', 'x,-y,-z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', 'x,-y,-z'], 'universal_h_m': 'P211'}, {'hall': ' P 2yb', 'hermann_mauguin': 'P1211', 'hermann_mauguin_u': 'P12_11', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', '-x,y+1/2,-z'], 'universal_h_m': 'P1211'}, {'hall': ' P 2c', 'hermann_mauguin': 'P1121', 'hermann_mauguin_u': 'P112_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', '-x,-y,z+1/2'], 'universal_h_m': 'P1121'}, {'hall': ' P 2xa', 'hermann_mauguin': 'P2111', 'hermann_mauguin_u': 'P2_111', 'ncsym': ['x,y,z', 'x+1/2,-y,-z'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', 'x+1/2,-y,-z'], 'universal_h_m': 'P2111'}, {'hall': ' C 2y', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,y,-z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'C121'}, {'hall': ' A 2y', 'hermann_mauguin': 'A121', 'hermann_mauguin_u': 'A121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'A2', 'symops': ['x,y,z', '-x,y,-z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'A121'}, {'hall': ' I 2y', 'hermann_mauguin': 'I121', 'hermann_mauguin_u': 'I121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'I2', 'symops': ['x,y,z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'I121'}, {'hall': ' A 2', 'hermann_mauguin': 'A112', 'hermann_mauguin_u': 'A112', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'A2', 'symops': ['x,y,z', '-x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2'], 'universal_h_m': 'A112'}, {'hall': ' B 2', 'hermann_mauguin': 'B112', 'hermann_mauguin_u': 'B112', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'B2', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2'], 'universal_h_m': 'B112'}, {'hall': ' I 2', 'hermann_mauguin': 'I112', 'hermann_mauguin_u': 'I112', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'I2', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'I112'}, {'hall': ' B 2x', 'hermann_mauguin': 'B211', 'hermann_mauguin_u': 'B211', 'ncsym': ['x,y,z', 'x,-y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'B2', 'symops': ['x,y,z', 'x,-y,-z', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z+1/2'], 'universal_h_m': 'B211'}, {'hall': ' C 2x', 'hermann_mauguin': 'C211', 'hermann_mauguin_u': 'C211', 'ncsym': ['x,y,z', 'x,-y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', 'x,-y,-z', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z'], 'universal_h_m': 'C211'}, {'hall': ' I 2x', 'hermann_mauguin': 'I211', 'hermann_mauguin_u': 'I211', 'ncsym': ['x,y,z', 'x,-y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'I2', 'symops': ['x,y,z', 'x,-y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2'], 'universal_h_m': 'I211'}, {'hall': ' P -2y', 'hermann_mauguin': 'P1m1', 'hermann_mauguin_u': 'P1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', 'x,-y,z'], 'universal_h_m': 'P1m1'}, {'hall': ' P -2', 'hermann_mauguin': 'P11m', 'hermann_mauguin_u': 'P11m', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', 'x,y,-z'], 'universal_h_m': 'P11m'}, {'hall': ' P -2x', 'hermann_mauguin': 'Pm11', 'hermann_mauguin_u': 'Pm11', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', '-x,y,z'], 'universal_h_m': 'Pm11'}, {'hall': ' P -2yc', 'hermann_mauguin': 'P1c1', 'hermann_mauguin_u': 'P1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', 'x,-y,z+1/2'], 'universal_h_m': 'P1c1'}, {'hall': ' P -2yac', 'hermann_mauguin': 'P1n1', 'hermann_mauguin_u': 'P1n1', 'ncsym': ['x,y,z', 'x+1/2,-y,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pn', 'symops': ['x,y,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P1n1'}, {'hall': ' P -2ya', 'hermann_mauguin': 'P1a1', 'hermann_mauguin_u': 'P1a1', 'ncsym': ['x,y,z', 'x+1/2,-y,z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pa', 'symops': ['x,y,z', 'x+1/2,-y,z'], 'universal_h_m': 'P1a1'}, {'hall': ' P -2a', 'hermann_mauguin': 'P11a', 'hermann_mauguin_u': 'P11a', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pa', 'symops': ['x,y,z', 'x+1/2,y,-z'], 'universal_h_m': 'P11a'}, {'hall': ' P -2ab', 'hermann_mauguin': 'P11n', 'hermann_mauguin_u': 'P11n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'P11n'}, {'hall': ' P -2b', 'hermann_mauguin': 'P11b', 'hermann_mauguin_u': 'P11b', 'ncsym': ['x,y,z', 'x,y+1/2,-z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pb', 'symops': ['x,y,z', 'x,y+1/2,-z'], 'universal_h_m': 'P11b'}, {'hall': ' P -2xb', 'hermann_mauguin': 'Pb11', 'hermann_mauguin_u': 'Pb11', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pb', 'symops': ['x,y,z', '-x,y+1/2,z'], 'universal_h_m': 'Pb11'}, {'hall': ' P -2xbc', 'hermann_mauguin': 'Pn11', 'hermann_mauguin_u': 'Pn11', 'ncsym': ['x,y,z', '-x,y+1/2,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pn', 'symops': ['x,y,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Pn11'}, {'hall': ' P -2xc', 'hermann_mauguin': 'Pc11', 'hermann_mauguin_u': 'Pc11', 'ncsym': ['x,y,z', '-x,y,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', '-x,y,z+1/2'], 'universal_h_m': 'Pc11'}, {'hall': ' C -2y', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'C1m1'}, {'hall': ' A -2y', 'hermann_mauguin': 'A1m1', 'hermann_mauguin_u': 'A1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Am', 'symops': ['x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'A1m1'}, {'hall': ' I -2y', 'hermann_mauguin': 'I1m1', 'hermann_mauguin_u': 'I1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Im', 'symops': ['x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'I1m1'}, {'hall': ' A -2', 'hermann_mauguin': 'A11m', 'hermann_mauguin_u': 'A11m', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Am', 'symops': ['x,y,z', 'x,y,-z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'A11m'}, {'hall': ' B -2', 'hermann_mauguin': 'B11m', 'hermann_mauguin_u': 'B11m', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Bm', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'B11m'}, {'hall': ' I -2', 'hermann_mauguin': 'I11m', 'hermann_mauguin_u': 'I11m', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Im', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'I11m'}, {'hall': ' B -2x', 'hermann_mauguin': 'Bm11', 'hermann_mauguin_u': 'Bm11', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Bm', 'symops': ['x,y,z', '-x,y,z', 'x+1/2,y,z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'Bm11'}, {'hall': ' C -2x', 'hermann_mauguin': 'Cm11', 'hermann_mauguin_u': 'Cm11', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x,y,z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'Cm11'}, {'hall': ' I -2x', 'hermann_mauguin': 'Im11', 'hermann_mauguin_u': 'Im11', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Im', 'symops': ['x,y,z', '-x,y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Im11'}, {'hall': ' C -2yc', 'hermann_mauguin': 'C1c1', 'hermann_mauguin_u': 'C1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cc', 'symops': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'C1c1'}, {'hall': ' A -2yab', 'hermann_mauguin': 'A1n1', 'hermann_mauguin_u': 'A1n1', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'An', 'symops': ['x,y,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'A1n1'}, {'hall': ' I -2ya', 'hermann_mauguin': 'I1a1', 'hermann_mauguin_u': 'I1a1', 'ncsym': ['x,y,z', 'x+1/2,-y,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ia', 'symops': ['x,y,z', 'x+1/2,-y,z', 'x+1/2,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'I1a1'}, {'hall': ' A -2ya', 'hermann_mauguin': 'A1a1', 'hermann_mauguin_u': 'A1a1', 'ncsym': ['x,y,z', 'x+1/2,-y,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Aa', 'symops': ['x,y,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'A1a1'}, {'hall': ' C -2yac', 'hermann_mauguin': 'C1n1', 'hermann_mauguin_u': 'C1n1', 'ncsym': ['x,y,z', 'x+1/2,-y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cn', 'symops': ['x,y,z', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'C1n1'}, {'hall': ' I -2yc', 'hermann_mauguin': 'I1c1', 'hermann_mauguin_u': 'I1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ic', 'symops': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1'], 'universal_h_m': 'I1c1'}, {'hall': ' A -2a', 'hermann_mauguin': 'A11a', 'hermann_mauguin_u': 'A11a', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Aa', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'A11a'}, {'hall': ' B -2ab', 'hermann_mauguin': 'B11n', 'hermann_mauguin_u': 'B11n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Bn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1,y+1/2,-z+1/2'], 'universal_h_m': 'B11n'}, {'hall': ' I -2b', 'hermann_mauguin': 'I11b', 'hermann_mauguin_u': 'I11b', 'ncsym': ['x,y,z', 'x,y+1/2,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ib', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2'], 'universal_h_m': 'I11b'}, {'hall': ' B -2b', 'hermann_mauguin': 'B11b', 'hermann_mauguin_u': 'B11b', 'ncsym': ['x,y,z', 'x,y+1/2,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Bb', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'B11b'}, {'hall': ' A -2ab', 'hermann_mauguin': 'A11n', 'hermann_mauguin_u': 'A11n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'An', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2'], 'universal_h_m': 'A11n'}, {'hall': ' I -2a', 'hermann_mauguin': 'I11a', 'hermann_mauguin_u': 'I11a', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ia', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1,y+1/2,-z+1/2'], 'universal_h_m': 'I11a'}, {'hall': ' B -2xb', 'hermann_mauguin': 'Bb11', 'hermann_mauguin_u': 'Bb11', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Bb', 'symops': ['x,y,z', '-x,y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Bb11'}, {'hall': ' C -2xac', 'hermann_mauguin': 'Cn11', 'hermann_mauguin_u': 'Cn11', 'ncsym': ['x,y,z', '-x+1/2,y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cn', 'symops': ['x,y,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x+1,y+1/2,z+1/2'], 'universal_h_m': 'Cn11'}, {'hall': ' I -2xc', 'hermann_mauguin': 'Ic11', 'hermann_mauguin_u': 'Ic11', 'ncsym': ['x,y,z', '-x,y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ic', 'symops': ['x,y,z', '-x,y,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,z+1'], 'universal_h_m': 'Ic11'}, {'hall': ' C -2xc', 'hermann_mauguin': 'Cc11', 'hermann_mauguin_u': 'Cc11', 'ncsym': ['x,y,z', '-x,y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cc', 'symops': ['x,y,z', '-x,y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Cc11'}, {'hall': ' B -2xab', 'hermann_mauguin': 'Bn11', 'hermann_mauguin_u': 'Bn11', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Bn', 'symops': ['x,y,z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x+1,y+1/2,z+1/2'], 'universal_h_m': 'Bn11'}, {'hall': ' I -2xb', 'hermann_mauguin': 'Ib11', 'hermann_mauguin_u': 'Ib11', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ib', 'symops': ['x,y,z', '-x,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1,z+1/2'], 'universal_h_m': 'Ib11'}, {'hall': '-P 2y', 'hermann_mauguin': 'P12/m1', 'hermann_mauguin_u': 'P12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'universal_h_m': 'P12/m1'}, {'hall': '-P 2', 'hermann_mauguin': 'P112/m', 'hermann_mauguin_u': 'P112/m', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'universal_h_m': 'P112/m'}, {'hall': '-P 2x', 'hermann_mauguin': 'P2/m11', 'hermann_mauguin_u': 'P2/m11', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'universal_h_m': 'P2/m11'}, {'hall': '-P 2yb', 'hermann_mauguin': 'P121/m1', 'hermann_mauguin_u': 'P12_1/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y-1/2,z'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y-1/2,z'], 'universal_h_m': 'P121/m1'}, {'hall': '-P 2c', 'hermann_mauguin': 'P1121/m', 'hermann_mauguin_u': 'P112_1/m', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z-1/2'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z-1/2'], 'universal_h_m': 'P1121/m'}, {'hall': '-P 2xa', 'hermann_mauguin': 'P21/m11', 'hermann_mauguin_u': 'P2_1/m11', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x-1/2,y,z'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x-1/2,y,z'], 'universal_h_m': 'P21/m11'}, {'hall': '-C 2y', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'C12/m1'}, {'hall': '-A 2y', 'hermann_mauguin': 'A12/m1', 'hermann_mauguin_u': 'A12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'A2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'A12/m1'}, {'hall': '-I 2y', 'hermann_mauguin': 'I12/m1', 'hermann_mauguin_u': 'I12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'I2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'I12/m1'}, {'hall': '-A 2', 'hermann_mauguin': 'A112/m', 'hermann_mauguin_u': 'A112/m', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'A2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'A112/m'}, {'hall': '-B 2', 'hermann_mauguin': 'B112/m', 'hermann_mauguin_u': 'B112/m', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'B2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'B112/m'}, {'hall': '-I 2', 'hermann_mauguin': 'I112/m', 'hermann_mauguin_u': 'I112/m', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'I2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'I112/m'}, {'hall': '-B 2x', 'hermann_mauguin': 'B2/m11', 'hermann_mauguin_u': 'B2/m11', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'B2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'B2/m11'}, {'hall': '-C 2x', 'hermann_mauguin': 'C2/m11', 'hermann_mauguin_u': 'C2/m11', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'C2/m11'}, {'hall': '-I 2x', 'hermann_mauguin': 'I2/m11', 'hermann_mauguin_u': 'I2/m11', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'I2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'I2/m11'}, {'hall': '-P 2yc', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2'], 'universal_h_m': 'P12/c1'}, {'hall': '-P 2yac', 'hermann_mauguin': 'P12/n1', 'hermann_mauguin_u': 'P12/n1', 'ncsym': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,-y,z-1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/n', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'P12/n1'}, {'hall': '-P 2ya', 'hermann_mauguin': 'P12/a1', 'hermann_mauguin_u': 'P12/a1', 'ncsym': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/a', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z'], 'universal_h_m': 'P12/a1'}, {'hall': '-P 2a', 'hermann_mauguin': 'P112/a', 'hermann_mauguin_u': 'P112/a', 'ncsym': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/a', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z'], 'universal_h_m': 'P112/a'}, {'hall': '-P 2ab', 'hermann_mauguin': 'P112/n', 'hermann_mauguin_u': 'P112/n', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/n', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z'], 'universal_h_m': 'P112/n'}, {'hall': '-P 2b', 'hermann_mauguin': 'P112/b', 'hermann_mauguin_u': 'P112/b', 'ncsym': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/b', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z'], 'universal_h_m': 'P112/b'}, {'hall': '-P 2xb', 'hermann_mauguin': 'P2/b11', 'hermann_mauguin_u': 'P2/b11', 'ncsym': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/b', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z'], 'universal_h_m': 'P2/b11'}, {'hall': '-P 2xbc', 'hermann_mauguin': 'P2/n11', 'hermann_mauguin_u': 'P2/n11', 'ncsym': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x,-y,-z', '-x,y-1/2,z-1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/n', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x,-y,-z', '-x,y-1/2,z-1/2'], 'universal_h_m': 'P2/n11'}, {'hall': '-P 2xc', 'hermann_mauguin': 'P2/c11', 'hermann_mauguin_u': 'P2/c11', 'ncsym': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2'], 'universal_h_m': 'P2/c11'}, {'hall': '-P 2ybc', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y-1/2,z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'P121/c1'}, {'hall': '-P 2yn', 'hermann_mauguin': 'P121/n1', 'hermann_mauguin_u': 'P12_1/n1', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,-y-1/2,z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/n', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'P121/n1'}, {'hall': '-P 2yab', 'hermann_mauguin': 'P121/a1', 'hermann_mauguin_u': 'P12_1/a1', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,-y-1/2,z'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/a', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'P121/a1'}, {'hall': '-P 2ac', 'hermann_mauguin': 'P1121/a', 'hermann_mauguin_u': 'P112_1/a', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/a', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2'], 'universal_h_m': 'P1121/a'}, {'hall': '-P 2n', 'hermann_mauguin': 'P1121/n', 'hermann_mauguin_u': 'P112_1/n', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/n', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2'], 'universal_h_m': 'P1121/n'}, {'hall': '-P 2bc', 'hermann_mauguin': 'P1121/b', 'hermann_mauguin_u': 'P112_1/b', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/b', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2'], 'universal_h_m': 'P1121/b'}, {'hall': '-P 2xab', 'hermann_mauguin': 'P21/b11', 'hermann_mauguin_u': 'P2_1/b11', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x-1/2,y-1/2,z'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/b', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x-1/2,y-1/2,z'], 'universal_h_m': 'P21/b11'}, {'hall': '-P 2xn', 'hermann_mauguin': 'P21/n11', 'hermann_mauguin_u': 'P2_1/n11', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z', '-x-1/2,y-1/2,z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/n', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z', '-x-1/2,y-1/2,z-1/2'], 'universal_h_m': 'P21/n11'}, {'hall': '-P 2xac', 'hermann_mauguin': 'P21/c11', 'hermann_mauguin_u': 'P2_1/c11', 'ncsym': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', '-x-1/2,y,z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', '-x-1/2,y,z-1/2'], 'universal_h_m': 'P21/c11'}, {'hall': '-C 2yc', 'hermann_mauguin': 'C12/c1', 'hermann_mauguin_u': 'C12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'C2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z-1/2'], 'universal_h_m': 'C12/c1'}, {'hall': '-A 2yab', 'hermann_mauguin': 'A12/n1', 'hermann_mauguin_u': 'A12/n1', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,-y-1/2,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'A2/n', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,-y-1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,-y,z+1/2'], 'universal_h_m': 'A12/n1'}, {'hall': '-I 2ya', 'hermann_mauguin': 'I12/a1', 'hermann_mauguin_u': 'I12/a1', 'ncsym': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/a', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'I12/a1'}, {'hall': '-A 2ya', 'hermann_mauguin': 'A12/a1', 'hermann_mauguin_u': 'A12/a1', 'ncsym': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'A2/a', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,-y+1/2,z+1/2'], 'universal_h_m': 'A12/a1'}, {'hall': '-C 2yac', 'hermann_mauguin': 'C12/n1', 'hermann_mauguin_u': 'C12/n1', 'ncsym': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,-y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'C2/n', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,-y+1/2,z-1/2'], 'universal_h_m': 'C12/n1'}, {'hall': '-I 2yc', 'hermann_mauguin': 'I12/c1', 'hermann_mauguin_u': 'I12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'I12/c1'}, {'hall': '-A 2a', 'hermann_mauguin': 'A112/a', 'hermann_mauguin_u': 'A112/a', 'ncsym': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'A2/a', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y+1/2,-z+1/2'], 'universal_h_m': 'A112/a'}, {'hall': '-B 2ab', 'hermann_mauguin': 'B112/n', 'hermann_mauguin_u': 'B112/n', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'B2/n', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z', 'x+1/2,y,z+1/2', '-x+1,-y+1/2,z+1/2', '-x+1/2,-y,-z+1/2', 'x,y-1/2,-z+1/2'], 'universal_h_m': 'B112/n'}, {'hall': '-I 2b', 'hermann_mauguin': 'I112/b', 'hermann_mauguin_u': 'I112/b', 'ncsym': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/b', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'I112/b'}, {'hall': '-B 2b', 'hermann_mauguin': 'B112/b', 'hermann_mauguin_u': 'B112/b', 'ncsym': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'B2/b', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y-1/2,-z+1/2'], 'universal_h_m': 'B112/b'}, {'hall': '-A 2ab', 'hermann_mauguin': 'A112/n', 'hermann_mauguin_u': 'A112/n', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'A2/n', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y,-z+1/2'], 'universal_h_m': 'A112/n'}, {'hall': '-I 2a', 'hermann_mauguin': 'I112/a', 'hermann_mauguin_u': 'I112/a', 'ncsym': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/a', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z', 'x+1/2,y+1/2,z+1/2', '-x+1,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'I112/a'}, {'hall': '-B 2xb', 'hermann_mauguin': 'B2/b11', 'hermann_mauguin_u': 'B2/b11', 'ncsym': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'B2/b', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z', 'x+1/2,y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y-1/2,z+1/2'], 'universal_h_m': 'B2/b11'}, {'hall': '-C 2xac', 'hermann_mauguin': 'C2/n11', 'hermann_mauguin_u': 'C2/n11', 'ncsym': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', '-x-1/2,y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'C2/n', 'symops': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', '-x-1/2,y,z-1/2', 'x+1/2,y+1/2,z', 'x+1,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', '-x,y+1/2,z-1/2'], 'universal_h_m': 'C2/n11'}, {'hall': '-I 2xc', 'hermann_mauguin': 'I2/c11', 'hermann_mauguin_u': 'I2/c11', 'ncsym': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/c', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z'], 'universal_h_m': 'I2/c11'}, {'hall': '-C 2xc', 'hermann_mauguin': 'C2/c11', 'hermann_mauguin_u': 'C2/c11', 'ncsym': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'C2/c', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,z-1/2'], 'universal_h_m': 'C2/c11'}, {'hall': '-B 2xab', 'hermann_mauguin': 'B2/n11', 'hermann_mauguin_u': 'B2/n11', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x-1/2,y-1/2,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'B2/n', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x-1/2,y-1/2,z', 'x+1/2,y,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', '-x,y-1/2,z+1/2'], 'universal_h_m': 'B2/n11'}, {'hall': '-I 2xb', 'hermann_mauguin': 'I2/b11', 'hermann_mauguin_u': 'I2/b11', 'ncsym': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/b', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'I2/b11'}, {'hall': ' P 2 2', 'hermann_mauguin': 'P222', 'hermann_mauguin_u': 'P222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 16, 'point_group': '222', 'schoenflies': 'D2^1', 'short_h_m': 'P222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'universal_h_m': 'P222'}, {'hall': ' P 2c 2', 'hermann_mauguin': 'P2221', 'hermann_mauguin_u': 'P222_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2'], 'number': 17, 'point_group': '222', 'schoenflies': 'D2^2', 'short_h_m': 'P222_1', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2'], 'universal_h_m': 'P2221'}, {'hall': ' P 2a 2a', 'hermann_mauguin': 'P2122', 'hermann_mauguin_u': 'P2_122', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z'], 'number': 17, 'point_group': '222', 'schoenflies': 'D2^2', 'short_h_m': 'P2_122', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z'], 'universal_h_m': 'P2122'}, {'hall': ' P 2 2b', 'hermann_mauguin': 'P2212', 'hermann_mauguin_u': 'P22_12', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z'], 'number': 17, 'point_group': '222', 'schoenflies': 'D2^2', 'short_h_m': 'P22_12', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z'], 'universal_h_m': 'P2212'}, {'hall': ' P 2 2ab', 'hermann_mauguin': 'P21212', 'hermann_mauguin_u': 'P2_12_12', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z'], 'number': 18, 'point_group': '222', 'schoenflies': 'D2^3', 'short_h_m': 'P2_12_12', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'P21212'}, {'hall': ' P 2bc 2', 'hermann_mauguin': 'P22121', 'hermann_mauguin_u': 'P22_12_1', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2'], 'number': 18, 'point_group': '222', 'schoenflies': 'D2^3', 'short_h_m': 'P22_12_1', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'P22121'}, {'hall': ' P 2ac 2ac', 'hermann_mauguin': 'P21221', 'hermann_mauguin_u': 'P2_122_1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z'], 'number': 18, 'point_group': '222', 'schoenflies': 'D2^3', 'short_h_m': 'P2_122_1', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z'], 'universal_h_m': 'P21221'}, {'hall': ' P 2ac 2ab', 'hermann_mauguin': 'P212121', 'hermann_mauguin_u': 'P2_12_12_1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2'], 'number': 19, 'point_group': '222', 'schoenflies': 'D2^4', 'short_h_m': 'P2_12_12_1', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'P212121'}, {'hall': ' C 2c 2', 'hermann_mauguin': 'C2221', 'hermann_mauguin_u': 'C222_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2'], 'number': 20, 'point_group': '222', 'schoenflies': 'D2^5', 'short_h_m': 'C222_1', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'C2221'}, {'hall': ' A 2a 2a', 'hermann_mauguin': 'A2122', 'hermann_mauguin_u': 'A2_122', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z'], 'number': 20, 'point_group': '222', 'schoenflies': 'D2^5', 'short_h_m': 'A2_122', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'A2122'}, {'hall': ' B 2 2b', 'hermann_mauguin': 'B2212', 'hermann_mauguin_u': 'B22_12', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z'], 'number': 20, 'point_group': '222', 'schoenflies': 'D2^5', 'short_h_m': 'B22_12', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'B2212'}, {'hall': ' C 2 2', 'hermann_mauguin': 'C222', 'hermann_mauguin_u': 'C222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 21, 'point_group': '222', 'schoenflies': 'D2^6', 'short_h_m': 'C222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'C222'}, {'hall': ' A 2 2', 'hermann_mauguin': 'A222', 'hermann_mauguin_u': 'A222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 21, 'point_group': '222', 'schoenflies': 'D2^6', 'short_h_m': 'A222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'A222'}, {'hall': ' B 2 2', 'hermann_mauguin': 'B222', 'hermann_mauguin_u': 'B222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 21, 'point_group': '222', 'schoenflies': 'D2^6', 'short_h_m': 'B222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2'], 'universal_h_m': 'B222'}, {'hall': ' F 2 2', 'hermann_mauguin': 'F222', 'hermann_mauguin_u': 'F222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 22, 'point_group': '222', 'schoenflies': 'D2^7', 'short_h_m': 'F222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'F222'}, {'hall': ' I 2 2', 'hermann_mauguin': 'I222', 'hermann_mauguin_u': 'I222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 23, 'point_group': '222', 'schoenflies': 'D2^8', 'short_h_m': 'I222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'I222'}, {'hall': ' I 2b 2c', 'hermann_mauguin': 'I212121', 'hermann_mauguin_u': 'I2_12_12_1', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2'], 'number': 24, 'point_group': '222', 'schoenflies': 'D2^9', 'short_h_m': 'I2_12_12_1', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1,-z+1'], 'universal_h_m': 'I212121'}, {'hall': ' P 2 -2', 'hermann_mauguin': 'Pmm2', 'hermann_mauguin_u': 'Pmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 25, 'point_group': 'mm2', 'schoenflies': 'C2v^1', 'short_h_m': 'Pmm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'universal_h_m': 'Pmm2'}, {'hall': ' P -2 2', 'hermann_mauguin': 'P2mm', 'hermann_mauguin_u': 'P2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 25, 'point_group': 'mm2', 'schoenflies': 'C2v^1', 'short_h_m': 'P2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'universal_h_m': 'P2mm'}, {'hall': ' P -2 -2', 'hermann_mauguin': 'Pm2m', 'hermann_mauguin_u': 'Pm2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 25, 'point_group': 'mm2', 'schoenflies': 'C2v^1', 'short_h_m': 'Pm2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'universal_h_m': 'Pm2m'}, {'hall': ' P 2c -2', 'hermann_mauguin': 'Pmc21', 'hermann_mauguin_u': 'Pmc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pmc2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'universal_h_m': 'Pmc21'}, {'hall': ' P 2c -2c', 'hermann_mauguin': 'Pcm21', 'hermann_mauguin_u': 'Pcm2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pcm2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'universal_h_m': 'Pcm21'}, {'hall': ' P -2a 2a', 'hermann_mauguin': 'P21ma', 'hermann_mauguin_u': 'P2_1ma', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x,-y,z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'P2_1ma', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x,-y,z'], 'universal_h_m': 'P21ma'}, {'hall': ' P -2 2a', 'hermann_mauguin': 'P21am', 'hermann_mauguin_u': 'P2_1am', 'ncsym': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z', 'x+1/2,-y,z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'P2_1am', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z', 'x+1/2,-y,z'], 'universal_h_m': 'P21am'}, {'hall': ' P -2 -2b', 'hermann_mauguin': 'Pb21m', 'hermann_mauguin_u': 'Pb2_1m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pb2_1m', 'symops': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'universal_h_m': 'Pb21m'}, {'hall': ' P -2b -2', 'hermann_mauguin': 'Pm21b', 'hermann_mauguin_u': 'Pm2_1b', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pm2_1b', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'universal_h_m': 'Pm21b'}, {'hall': ' P 2 -2c', 'hermann_mauguin': 'Pcc2', 'hermann_mauguin_u': 'Pcc2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 27, 'point_group': 'mm2', 'schoenflies': 'C2v^3', 'short_h_m': 'Pcc2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Pcc2'}, {'hall': ' P -2a 2', 'hermann_mauguin': 'P2aa', 'hermann_mauguin_u': 'P2aa', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 27, 'point_group': 'mm2', 'schoenflies': 'C2v^3', 'short_h_m': 'P2aa', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'universal_h_m': 'P2aa'}, {'hall': ' P -2b -2b', 'hermann_mauguin': 'Pb2b', 'hermann_mauguin_u': 'Pb2b', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 27, 'point_group': 'mm2', 'schoenflies': 'C2v^3', 'short_h_m': 'Pb2b', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'universal_h_m': 'Pb2b'}, {'hall': ' P 2 -2a', 'hermann_mauguin': 'Pma2', 'hermann_mauguin_u': 'Pma2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'Pma2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'universal_h_m': 'Pma2'}, {'hall': ' P 2 -2b', 'hermann_mauguin': 'Pbm2', 'hermann_mauguin_u': 'Pbm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'Pbm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'universal_h_m': 'Pbm2'}, {'hall': ' P -2b 2', 'hermann_mauguin': 'P2mb', 'hermann_mauguin_u': 'P2mb', 'ncsym': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'P2mb', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z'], 'universal_h_m': 'P2mb'}, {'hall': ' P -2c 2', 'hermann_mauguin': 'P2cm', 'hermann_mauguin_u': 'P2cm', 'ncsym': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'P2cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2'], 'universal_h_m': 'P2cm'}, {'hall': ' P -2c -2c', 'hermann_mauguin': 'Pc2m', 'hermann_mauguin_u': 'Pc2m', 'ncsym': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'Pc2m', 'symops': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'universal_h_m': 'Pc2m'}, {'hall': ' P -2a -2a', 'hermann_mauguin': 'Pm2a', 'hermann_mauguin_u': 'Pm2a', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'Pm2a', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'universal_h_m': 'Pm2a'}, {'hall': ' P 2c -2ac', 'hermann_mauguin': 'Pca21', 'hermann_mauguin_u': 'Pca2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'Pca2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'universal_h_m': 'Pca21'}, {'hall': ' P 2c -2b', 'hermann_mauguin': 'Pbc21', 'hermann_mauguin_u': 'Pbc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x,-y+1/2,z+1/2'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'Pbc2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Pbc21'}, {'hall': ' P -2b 2a', 'hermann_mauguin': 'P21ab', 'hermann_mauguin_u': 'P2_1ab', 'ncsym': ['x,y,z', 'x,y+1/2,-z', 'x+1/2,-y,-z', 'x+1/2,-y+1/2,z'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'P2_1ab', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x+1/2,-y,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P21ab'}, {'hall': ' P -2ac 2a', 'hermann_mauguin': 'P21ca', 'hermann_mauguin_u': 'P2_1ca', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', 'x+1/2,-y,-z', 'x,-y,z+1/2'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'P2_1ca', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', 'x+1/2,-y,-z', 'x,-y,z+1/2'], 'universal_h_m': 'P21ca'}, {'hall': ' P -2bc -2c', 'hermann_mauguin': 'Pc21b', 'hermann_mauguin_u': 'Pc2_1b', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'Pc2_1b', 'symops': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'Pc21b'}, {'hall': ' P -2a -2ab', 'hermann_mauguin': 'Pb21a', 'hermann_mauguin_u': 'Pb2_1a', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'Pb2_1a', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'universal_h_m': 'Pb21a'}, {'hall': ' P 2 -2bc', 'hermann_mauguin': 'Pnc2', 'hermann_mauguin_u': 'Pnc2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'Pnc2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Pnc2'}, {'hall': ' P 2 -2ac', 'hermann_mauguin': 'Pcn2', 'hermann_mauguin_u': 'Pcn2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'Pcn2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Pcn2'}, {'hall': ' P -2ac 2', 'hermann_mauguin': 'P2na', 'hermann_mauguin_u': 'P2na', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', 'x,-y,-z', 'x+1/2,-y,z+1/2'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'P2na', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', 'x,-y,-z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P2na'}, {'hall': ' P -2ab 2', 'hermann_mauguin': 'P2an', 'hermann_mauguin_u': 'P2an', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,-y,-z', 'x+1/2,-y+1/2,z'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'P2an', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,-y,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P2an'}, {'hall': ' P -2ab -2ab', 'hermann_mauguin': 'Pb2n', 'hermann_mauguin_u': 'Pb2n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'Pb2n', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z'], 'universal_h_m': 'Pb2n'}, {'hall': ' P -2bc -2bc', 'hermann_mauguin': 'Pn2b', 'hermann_mauguin_u': 'Pn2b', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-x,y,-z'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'Pn2b', 'symops': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-x,y,-z'], 'universal_h_m': 'Pn2b'}, {'hall': ' P 2ac -2', 'hermann_mauguin': 'Pmn21', 'hermann_mauguin_u': 'Pmn2_1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'Pmn2_1', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Pmn21'}, {'hall': ' P 2bc -2bc', 'hermann_mauguin': 'Pnm21', 'hermann_mauguin_u': 'Pnm2_1', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'Pnm2_1', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'universal_h_m': 'Pnm21'}, {'hall': ' P -2ab 2ab', 'hermann_mauguin': 'P21mn', 'hermann_mauguin_u': 'P2_1mn', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x,-y,z'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'P2_1mn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x,-y,z'], 'universal_h_m': 'P21mn'}, {'hall': ' P -2 2ac', 'hermann_mauguin': 'P21nm', 'hermann_mauguin_u': 'P2_1nm', 'ncsym': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'P2_1nm', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P21nm'}, {'hall': ' P -2 -2bc', 'hermann_mauguin': 'Pn21m', 'hermann_mauguin_u': 'Pn2_1m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'Pn2_1m', 'symops': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Pn21m'}, {'hall': ' P -2ab -2', 'hermann_mauguin': 'Pm21n', 'hermann_mauguin_u': 'Pm2_1n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'Pm2_1n', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Pm21n'}, {'hall': ' P 2 -2ab', 'hermann_mauguin': 'Pba2', 'hermann_mauguin_u': 'Pba2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 32, 'point_group': 'mm2', 'schoenflies': 'C2v^8', 'short_h_m': 'Pba2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Pba2'}, {'hall': ' P -2bc 2', 'hermann_mauguin': 'P2cb', 'hermann_mauguin_u': 'P2cb', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', 'x,-y,-z', 'x,-y+1/2,z+1/2'], 'number': 32, 'point_group': 'mm2', 'schoenflies': 'C2v^8', 'short_h_m': 'P2cb', 'symops': ['x,y,z', 'x,y+1/2,-z+1/2', 'x,-y,-z', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'P2cb'}, {'hall': ' P -2ac -2ac', 'hermann_mauguin': 'Pc2a', 'hermann_mauguin_u': 'Pc2a', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x,y,-z'], 'number': 32, 'point_group': 'mm2', 'schoenflies': 'C2v^8', 'short_h_m': 'Pc2a', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x,y,-z'], 'universal_h_m': 'Pc2a'}, {'hall': ' P 2c -2n', 'hermann_mauguin': 'Pna21', 'hermann_mauguin_u': 'Pna2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'Pna2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Pna21'}, {'hall': ' P 2c -2ab', 'hermann_mauguin': 'Pbn21', 'hermann_mauguin_u': 'Pbn2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'Pbn2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Pbn21'}, {'hall': ' P -2bc 2a', 'hermann_mauguin': 'P21nb', 'hermann_mauguin_u': 'P2_1nb', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,-y,-z', 'x+1/2,-y+1/2,z+1/2'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'P2_1nb', 'symops': ['x,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,-y,-z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P21nb'}, {'hall': ' P -2n 2a', 'hermann_mauguin': 'P21cn', 'hermann_mauguin_u': 'P2_1cn', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y,-z', 'x,-y+1/2,z+1/2'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'P2_1cn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y,-z', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'P21cn'}, {'hall': ' P -2n -2ac', 'hermann_mauguin': 'Pc21n', 'hermann_mauguin_u': 'Pc2_1n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-x,y+1/2,-z'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'Pc2_1n', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'Pc21n'}, {'hall': ' P -2ac -2n', 'hermann_mauguin': 'Pn21a', 'hermann_mauguin_u': 'Pn2_1a', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'Pn2_1a', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'Pn21a'}, {'hall': ' P 2 -2n', 'hermann_mauguin': 'Pnn2', 'hermann_mauguin_u': 'Pnn2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 34, 'point_group': 'mm2', 'schoenflies': 'C2v^10', 'short_h_m': 'Pnn2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Pnn2'}, {'hall': ' P -2n 2', 'hermann_mauguin': 'P2nn', 'hermann_mauguin_u': 'P2nn', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', 'x,-y,-z', 'x+1/2,-y+1/2,z+1/2'], 'number': 34, 'point_group': 'mm2', 'schoenflies': 'C2v^10', 'short_h_m': 'P2nn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', 'x,-y,-z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P2nn'}, {'hall': ' P -2n -2n', 'hermann_mauguin': 'Pn2n', 'hermann_mauguin_u': 'Pn2n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y,-z'], 'number': 34, 'point_group': 'mm2', 'schoenflies': 'C2v^10', 'short_h_m': 'Pn2n', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y,-z'], 'universal_h_m': 'Pn2n'}, {'hall': ' C 2 -2', 'hermann_mauguin': 'Cmm2', 'hermann_mauguin_u': 'Cmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Cmm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Cmm2'}, {'hall': ' A -2 2', 'hermann_mauguin': 'A2mm', 'hermann_mauguin_u': 'A2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'A2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'A2mm'}, {'hall': ' B -2 -2', 'hermann_mauguin': 'Bm2m', 'hermann_mauguin_u': 'Bm2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Bm2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2'], 'universal_h_m': 'Bm2m'}, {'hall': ' C 2c -2', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Cmc21'}, {'hall': ' C 2c -2c', 'hermann_mauguin': 'Ccm21', 'hermann_mauguin_u': 'Ccm2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Ccm2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ccm21'}, {'hall': ' A -2a 2a', 'hermann_mauguin': 'A21ma', 'hermann_mauguin_u': 'A2_1ma', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'A2_1ma', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x,-y,z', 'x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'A21ma'}, {'hall': ' A -2 2a', 'hermann_mauguin': 'A21am', 'hermann_mauguin_u': 'A2_1am', 'ncsym': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z', 'x+1/2,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'A2_1am', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'A21am'}, {'hall': ' B -2 -2b', 'hermann_mauguin': 'Bb21m', 'hermann_mauguin_u': 'Bb2_1m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Bb2_1m', 'symops': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Bb21m'}, {'hall': ' B -2b -2', 'hermann_mauguin': 'Bm21b', 'hermann_mauguin_u': 'Bm2_1b', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Bm2_1b', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Bm21b'}, {'hall': ' C 2 -2c', 'hermann_mauguin': 'Ccc2', 'hermann_mauguin_u': 'Ccc2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'Ccc2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Ccc2'}, {'hall': ' A -2a 2', 'hermann_mauguin': 'A2aa', 'hermann_mauguin_u': 'A2aa', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'A2aa', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'A2aa'}, {'hall': ' B -2b -2b', 'hermann_mauguin': 'Bb2b', 'hermann_mauguin_u': 'Bb2b', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'Bb2b', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x+1/2,y,-z+1/2'], 'universal_h_m': 'Bb2b'}, {'hall': ' A 2 -2', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Amm2'}, {'hall': ' B 2 -2', 'hermann_mauguin': 'Bmm2', 'hermann_mauguin_u': 'Bmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Bmm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Bmm2'}, {'hall': ' B -2 2', 'hermann_mauguin': 'B2mm', 'hermann_mauguin_u': 'B2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'B2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'B2mm'}, {'hall': ' C -2 2', 'hermann_mauguin': 'C2mm', 'hermann_mauguin_u': 'C2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'C2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'C2mm'}, {'hall': ' C -2 -2', 'hermann_mauguin': 'Cm2m', 'hermann_mauguin_u': 'Cm2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Cm2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Cm2m'}, {'hall': ' A -2 -2', 'hermann_mauguin': 'Am2m', 'hermann_mauguin_u': 'Am2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Am2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Am2m'}, {'hall': ' A 2 -2b', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,y+1,z+1/2', 'x,-y+1,z+1/2'], 'universal_h_m': 'Aem2'}, {'hall': ' B 2 -2a', 'hermann_mauguin': 'Bme2', 'hermann_mauguin_u': 'Bme2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Bme2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1,y,z+1/2', 'x+1,-y,z+1/2'], 'universal_h_m': 'Bme2'}, {'hall': ' B -2a 2', 'hermann_mauguin': 'B2em', 'hermann_mauguin_u': 'B2em', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'B2em', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z', 'x+1/2,y,z+1/2', 'x+1,y,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1,-y,z+1/2'], 'universal_h_m': 'B2em'}, {'hall': ' C -2a 2', 'hermann_mauguin': 'C2me', 'hermann_mauguin_u': 'C2me', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'C2me', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z', 'x+1/2,y+1/2,z', 'x+1,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x+1,-y+1/2,z'], 'universal_h_m': 'C2me'}, {'hall': ' C -2a -2a', 'hermann_mauguin': 'Cm2e', 'hermann_mauguin_u': 'Cm2e', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Cm2e', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z', 'x+1/2,y+1/2,z', 'x+1,y+1/2,-z', '-x+1,y+1/2,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Cm2e'}, {'hall': ' A -2b -2b', 'hermann_mauguin': 'Ae2m', 'hermann_mauguin_u': 'Ae2m', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Ae2m', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x,y+1,-z+1/2', '-x,y+1,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Ae2m'}, {'hall': ' A 2 -2a', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Ama2'}, {'hall': ' B 2 -2b', 'hermann_mauguin': 'Bbm2', 'hermann_mauguin_u': 'Bbm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Bbm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Bbm2'}, {'hall': ' B -2b 2', 'hermann_mauguin': 'B2mb', 'hermann_mauguin_u': 'B2mb', 'ncsym': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'B2mb', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'B2mb'}, {'hall': ' C -2c 2', 'hermann_mauguin': 'C2cm', 'hermann_mauguin_u': 'C2cm', 'ncsym': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'C2cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'C2cm'}, {'hall': ' C -2c -2c', 'hermann_mauguin': 'Cc2m', 'hermann_mauguin_u': 'Cc2m', 'ncsym': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Cc2m', 'symops': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Cc2m'}, {'hall': ' A -2a -2a', 'hermann_mauguin': 'Am2a', 'hermann_mauguin_u': 'Am2a', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Am2a', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Am2a'}, {'hall': ' A 2 -2ab', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+1/2,y+1,z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'Aea2'}, {'hall': ' B 2 -2ab', 'hermann_mauguin': 'Bbe2', 'hermann_mauguin_u': 'Bbe2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Bbe2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'Bbe2'}, {'hall': ' B -2ab 2', 'hermann_mauguin': 'B2eb', 'hermann_mauguin_u': 'B2eb', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,-y,-z', 'x+1/2,-y+1/2,z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'B2eb', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,-y,-z', 'x+1/2,-y+1/2,z', 'x+1/2,y,z+1/2', 'x+1,y+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'B2eb'}, {'hall': ' C -2ac 2', 'hermann_mauguin': 'C2eb', 'hermann_mauguin_u': 'C2eb', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', 'x,-y,-z', 'x+1/2,-y,z+1/2'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'C2eb', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', 'x,-y,-z', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'C2eb'}, {'hall': ' C -2ac -2ac', 'hermann_mauguin': 'Cc2e', 'hermann_mauguin_u': 'Cc2e', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x,y,-z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Cc2e', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x,y,-z', 'x+1/2,y+1/2,z', 'x+1,y+1/2,-z+1/2', '-x+1,y+1/2,z+1/2', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Cc2e'}, {'hall': ' A -2ab -2ab', 'hermann_mauguin': 'Ae2a', 'hermann_mauguin_u': 'Ae2a', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Ae2a', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2', '-x+1/2,y+1,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Ae2a'}, {'hall': ' F 2 -2', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Fmm2'}, {'hall': ' F -2 2', 'hermann_mauguin': 'F2mm', 'hermann_mauguin_u': 'F2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'F2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'F2mm'}, {'hall': ' F -2 -2', 'hermann_mauguin': 'Fm2m', 'hermann_mauguin_u': 'Fm2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fm2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Fm2m'}, {'hall': ' F 2 -2d', 'hermann_mauguin': 'Fdd2', 'hermann_mauguin_u': 'Fdd2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/4,y+1/4,z+1/4', 'x+3/4,-y+3/4,z+1/4'], 'number': 43, 'point_group': 'mm2', 'schoenflies': 'C2v^19', 'short_h_m': 'Fdd2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/4,y+1/4,z+1/4', 'x+3/4,-y+3/4,z+1/4', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+1/4,y+3/4,z+3/4', 'x+3/4,-y+5/4,z+3/4', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+3/4,y+1/4,z+3/4', 'x+5/4,-y+3/4,z+3/4', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+3/4,y+3/4,z+1/4', 'x+5/4,-y+5/4,z+1/4'], 'universal_h_m': 'Fdd2'}, {'hall': ' F -2d 2', 'hermann_mauguin': 'F2dd', 'hermann_mauguin_u': 'F2dd', 'ncsym': ['x,y,z', 'x+1/4,y+1/4,-z+1/4', 'x,-y,-z', 'x+1/4,-y+1/4,z+1/4'], 'number': 43, 'point_group': 'mm2', 'schoenflies': 'C2v^19', 'short_h_m': 'F2dd', 'symops': ['x,y,z', 'x+1/4,y+1/4,-z+1/4', 'x,-y,-z', 'x+1/4,-y+1/4,z+1/4', 'x,y+1/2,z+1/2', 'x+1/4,y+3/4,-z+3/4', 'x,-y+1/2,-z+1/2', 'x+1/4,-y+3/4,z+3/4', 'x+1/2,y,z+1/2', 'x+3/4,y+1/4,-z+3/4', 'x+1/2,-y,-z+1/2', 'x+3/4,-y+1/4,z+3/4', 'x+1/2,y+1/2,z', 'x+3/4,y+3/4,-z+1/4', 'x+1/2,-y+1/2,-z', 'x+3/4,-y+3/4,z+1/4'], 'universal_h_m': 'F2dd'}, {'hall': ' F -2d -2d', 'hermann_mauguin': 'Fd2d', 'hermann_mauguin_u': 'Fd2d', 'ncsym': ['x,y,z', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', '-x+1/2,y+1/2,-z'], 'number': 43, 'point_group': 'mm2', 'schoenflies': 'C2v^19', 'short_h_m': 'Fd2d', 'symops': ['x,y,z', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', '-x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', 'x+1/4,y+3/4,-z+3/4', '-x+1/4,y+3/4,z+3/4', '-x+1/2,y+1,-z+1/2', 'x+1/2,y,z+1/2', 'x+3/4,y+1/4,-z+3/4', '-x+3/4,y+1/4,z+3/4', '-x+1,y+1/2,-z+1/2', 'x+1/2,y+1/2,z', 'x+3/4,y+3/4,-z+1/4', '-x+3/4,y+3/4,z+1/4', '-x+1,y+1,-z'], 'universal_h_m': 'Fd2d'}, {'hall': ' I 2 -2', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Imm2'}, {'hall': ' I -2 2', 'hermann_mauguin': 'I2mm', 'hermann_mauguin_u': 'I2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'I2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'I2mm'}, {'hall': ' I -2 -2', 'hermann_mauguin': 'Im2m', 'hermann_mauguin_u': 'Im2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Im2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Im2m'}, {'hall': ' I 2 -2c', 'hermann_mauguin': 'Iba2', 'hermann_mauguin_u': 'Iba2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'Iba2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1', 'x+1/2,-y+1/2,z+1'], 'universal_h_m': 'Iba2'}, {'hall': ' I -2a 2', 'hermann_mauguin': 'I2cb', 'hermann_mauguin_u': 'I2cb', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'I2cb', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z', 'x+1/2,y+1/2,z+1/2', 'x+1,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'I2cb'}, {'hall': ' I -2b -2b', 'hermann_mauguin': 'Ic2a', 'hermann_mauguin_u': 'Ic2a', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'Ic2a', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2', '-x+1/2,y+1,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Ic2a'}, {'hall': ' I 2 -2a', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'Ima2'}, {'hall': ' I 2 -2b', 'hermann_mauguin': 'Ibm2', 'hermann_mauguin_u': 'Ibm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ibm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1,z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'Ibm2'}, {'hall': ' I -2b 2', 'hermann_mauguin': 'I2mb', 'hermann_mauguin_u': 'I2mb', 'ncsym': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'I2mb', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'I2mb'}, {'hall': ' I -2c 2', 'hermann_mauguin': 'I2cm', 'hermann_mauguin_u': 'I2cm', 'ncsym': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'I2cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1', 'x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1'], 'universal_h_m': 'I2cm'}, {'hall': ' I -2c -2c', 'hermann_mauguin': 'Ic2m', 'hermann_mauguin_u': 'Ic2m', 'ncsym': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ic2m', 'symops': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1', '-x+1/2,y+1/2,z+1', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Ic2m'}, {'hall': ' I -2a -2a', 'hermann_mauguin': 'Im2a', 'hermann_mauguin_u': 'Im2a', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Im2a', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1,y+1/2,-z+1/2', '-x+1,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Im2a'}, {'hall': '-P 2 2', 'hermann_mauguin': 'Pmmm', 'hermann_mauguin_u': 'Pmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 47, 'point_group': 'mmm', 'schoenflies': 'D2h^1', 'short_h_m': 'Pmmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'universal_h_m': 'Pmmm'}, {'hall': ' P 2 2 -1n', 'hermann_mauguin': 'Pnnn', 'hermann_mauguin_u': 'Pnnn', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 48, 'point_group': 'mmm', 'schoenflies': 'D2h^2', 'short_h_m': 'Pnnn', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Pnnn:1'}, {'hall': '-P 2ab 2bc', 'hermann_mauguin': 'Pnnn', 'hermann_mauguin_u': 'Pnnn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 48, 'point_group': 'mmm', 'schoenflies': 'D2h^2', 'short_h_m': 'Pnnn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pnnn:2'}, {'hall': '-P 2 2c', 'hermann_mauguin': 'Pccm', 'hermann_mauguin_u': 'Pccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2'], 'number': 49, 'point_group': 'mmm', 'schoenflies': 'D2h^3', 'short_h_m': 'Pccm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2'], 'universal_h_m': 'Pccm'}, {'hall': '-P 2a 2', 'hermann_mauguin': 'Pmaa', 'hermann_mauguin_u': 'Pmaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 49, 'point_group': 'mmm', 'schoenflies': 'D2h^3', 'short_h_m': 'Pmaa', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'universal_h_m': 'Pmaa'}, {'hall': '-P 2b 2b', 'hermann_mauguin': 'Pbmb', 'hermann_mauguin_u': 'Pbmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'number': 49, 'point_group': 'mmm', 'schoenflies': 'D2h^3', 'short_h_m': 'Pbmb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'universal_h_m': 'Pbmb'}, {'hall': ' P 2 2 -1ab', 'hermann_mauguin': 'Pban', 'hermann_mauguin_u': 'Pban', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pban', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Pban:1'}, {'hall': '-P 2ab 2b', 'hermann_mauguin': 'Pban', 'hermann_mauguin_u': 'Pban', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pban', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z'], 'universal_h_m': 'Pban:2'}, {'hall': ' P 2 2 -1bc', 'hermann_mauguin': 'Pncb', 'hermann_mauguin_u': 'Pncb', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pncb', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Pncb:1'}, {'hall': '-P 2b 2bc', 'hermann_mauguin': 'Pncb', 'hermann_mauguin_u': 'Pncb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z-1/2', 'x,-y,z-1/2'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pncb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z-1/2', 'x,-y,z-1/2'], 'universal_h_m': 'Pncb:2'}, {'hall': ' P 2 2 -1ac', 'hermann_mauguin': 'Pcna', 'hermann_mauguin_u': 'Pcna', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pcna', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Pcna:1'}, {'hall': '-P 2a 2c', 'hermann_mauguin': 'Pcna', 'hermann_mauguin_u': 'Pcna', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pcna', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z-1/2', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pcna:2'}, {'hall': '-P 2a 2a', 'hermann_mauguin': 'Pmma', 'hermann_mauguin_u': 'Pmma', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmma', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'universal_h_m': 'Pmma'}, {'hall': '-P 2b 2', 'hermann_mauguin': 'Pmmb', 'hermann_mauguin_u': 'Pmmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmmb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z'], 'universal_h_m': 'Pmmb'}, {'hall': '-P 2 2b', 'hermann_mauguin': 'Pbmm', 'hermann_mauguin_u': 'Pbmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pbmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'universal_h_m': 'Pbmm'}, {'hall': '-P 2c 2c', 'hermann_mauguin': 'Pcmm', 'hermann_mauguin_u': 'Pcmm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pcmm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z'], 'universal_h_m': 'Pcmm'}, {'hall': '-P 2c 2', 'hermann_mauguin': 'Pmcm', 'hermann_mauguin_u': 'Pmcm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmcm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2'], 'universal_h_m': 'Pmcm'}, {'hall': '-P 2 2a', 'hermann_mauguin': 'Pmam', 'hermann_mauguin_u': 'Pmam', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmam', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'universal_h_m': 'Pmam'}, {'hall': '-P 2a 2bc', 'hermann_mauguin': 'Pnna', 'hermann_mauguin_u': 'Pnna', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pnna', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pnna'}, {'hall': '-P 2b 2n', 'hermann_mauguin': 'Pnnb', 'hermann_mauguin_u': 'Pnnb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pnnb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pnnb'}, {'hall': '-P 2n 2b', 'hermann_mauguin': 'Pbnn', 'hermann_mauguin_u': 'Pbnn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y-1/2,z', 'x-1/2,-y,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pbnn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y-1/2,z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pbnn'}, {'hall': '-P 2ab 2c', 'hermann_mauguin': 'Pcnn', 'hermann_mauguin_u': 'Pcnn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pcnn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pcnn'}, {'hall': '-P 2ab 2n', 'hermann_mauguin': 'Pncn', 'hermann_mauguin_u': 'Pncn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z-1/2', 'x,-y,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pncn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z-1/2', 'x,-y,z-1/2'], 'universal_h_m': 'Pncn'}, {'hall': '-P 2n 2bc', 'hermann_mauguin': 'Pnan', 'hermann_mauguin_u': 'Pnan', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y-1/2,z-1/2', 'x-1/2,-y,z'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pnan', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y-1/2,z-1/2', 'x-1/2,-y,z'], 'universal_h_m': 'Pnan'}, {'hall': '-P 2ac 2', 'hermann_mauguin': 'Pmna', 'hermann_mauguin_u': 'Pmna', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z', 'x-1/2,-y,z-1/2'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pmna', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pmna'}, {'hall': '-P 2bc 2bc', 'hermann_mauguin': 'Pnmb', 'hermann_mauguin_u': 'Pnmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y-1/2,z-1/2', 'x,-y,z'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pnmb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y-1/2,z-1/2', 'x,-y,z'], 'universal_h_m': 'Pnmb'}, {'hall': '-P 2ab 2ab', 'hermann_mauguin': 'Pbmn', 'hermann_mauguin_u': 'Pbmn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z', 'x,-y,z'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pbmn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z', 'x,-y,z'], 'universal_h_m': 'Pbmn'}, {'hall': '-P 2 2ac', 'hermann_mauguin': 'Pcnm', 'hermann_mauguin_u': 'Pcnm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pcnm', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z-1/2', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pcnm'}, {'hall': '-P 2 2bc', 'hermann_mauguin': 'Pncm', 'hermann_mauguin_u': 'Pncm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pncm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z-1/2', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pncm'}, {'hall': '-P 2ab 2', 'hermann_mauguin': 'Pman', 'hermann_mauguin_u': 'Pman', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z', 'x-1/2,-y-1/2,z'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pman', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pman'}, {'hall': '-P 2a 2ac', 'hermann_mauguin': 'Pcca', 'hermann_mauguin_u': 'Pcca', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z-1/2', 'x,-y,z-1/2'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pcca', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z-1/2', 'x,-y,z-1/2'], 'universal_h_m': 'Pcca'}, {'hall': '-P 2b 2c', 'hermann_mauguin': 'Pccb', 'hermann_mauguin_u': 'Pccb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pccb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pccb'}, {'hall': '-P 2a 2b', 'hermann_mauguin': 'Pbaa', 'hermann_mauguin_u': 'Pbaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pbaa', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pbaa'}, {'hall': '-P 2ac 2c', 'hermann_mauguin': 'Pcaa', 'hermann_mauguin_u': 'Pcaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z-1/2', 'x-1/2,-y,z'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pcaa', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z-1/2', 'x-1/2,-y,z'], 'universal_h_m': 'Pcaa'}, {'hall': '-P 2bc 2b', 'hermann_mauguin': 'Pbcb', 'hermann_mauguin_u': 'Pbcb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y-1/2,z', 'x,-y,z-1/2'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pbcb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y-1/2,z', 'x,-y,z-1/2'], 'universal_h_m': 'Pbcb'}, {'hall': '-P 2b 2ab', 'hermann_mauguin': 'Pbab', 'hermann_mauguin_u': 'Pbab', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y,z'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pbab', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y,z'], 'universal_h_m': 'Pbab'}, {'hall': '-P 2 2ab', 'hermann_mauguin': 'Pbam', 'hermann_mauguin_u': 'Pbam', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 55, 'point_group': 'mmm', 'schoenflies': 'D2h^9', 'short_h_m': 'Pbam', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pbam'}, {'hall': '-P 2bc 2', 'hermann_mauguin': 'Pmcb', 'hermann_mauguin_u': 'Pmcb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y,z', 'x,-y-1/2,z-1/2'], 'number': 55, 'point_group': 'mmm', 'schoenflies': 'D2h^9', 'short_h_m': 'Pmcb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y,z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pmcb'}, {'hall': '-P 2ac 2ac', 'hermann_mauguin': 'Pcma', 'hermann_mauguin_u': 'Pcma', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y,z'], 'number': 55, 'point_group': 'mmm', 'schoenflies': 'D2h^9', 'short_h_m': 'Pcma', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y,z'], 'universal_h_m': 'Pcma'}, {'hall': '-P 2ab 2ac', 'hermann_mauguin': 'Pccn', 'hermann_mauguin_u': 'Pccn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 56, 'point_group': 'mmm', 'schoenflies': 'D2h^10', 'short_h_m': 'Pccn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y,z-1/2', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pccn'}, {'hall': '-P 2ac 2bc', 'hermann_mauguin': 'Pnaa', 'hermann_mauguin_u': 'Pnaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y-1/2,z-1/2', 'x-1/2,-y-1/2,z'], 'number': 56, 'point_group': 'mmm', 'schoenflies': 'D2h^10', 'short_h_m': 'Pnaa', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y-1/2,z-1/2', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pnaa'}, {'hall': '-P 2bc 2ab', 'hermann_mauguin': 'Pbnb', 'hermann_mauguin_u': 'Pbnb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y-1/2,z', 'x-1/2,-y,z-1/2'], 'number': 56, 'point_group': 'mmm', 'schoenflies': 'D2h^10', 'short_h_m': 'Pbnb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y-1/2,z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pbnb'}, {'hall': '-P 2c 2b', 'hermann_mauguin': 'Pbcm', 'hermann_mauguin_u': 'Pbcm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y-1/2,z', 'x,-y-1/2,z-1/2'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pbcm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y-1/2,z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pbcm'}, {'hall': '-P 2c 2ac', 'hermann_mauguin': 'Pcam', 'hermann_mauguin_u': 'Pcam', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y,z-1/2', 'x-1/2,-y,z'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pcam', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y,z-1/2', 'x-1/2,-y,z'], 'universal_h_m': 'Pcam'}, {'hall': '-P 2ac 2a', 'hermann_mauguin': 'Pmca', 'hermann_mauguin_u': 'Pmca', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z', 'x,-y,z-1/2'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pmca', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z', 'x,-y,z-1/2'], 'universal_h_m': 'Pmca'}, {'hall': '-P 2b 2a', 'hermann_mauguin': 'Pmab', 'hermann_mauguin_u': 'Pmab', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y,z', 'x-1/2,-y-1/2,z'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pmab', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y,z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pmab'}, {'hall': '-P 2a 2ab', 'hermann_mauguin': 'Pbma', 'hermann_mauguin_u': 'Pbma', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y-1/2,z', 'x,-y-1/2,z'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pbma', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y-1/2,z', 'x,-y-1/2,z'], 'universal_h_m': 'Pbma'}, {'hall': '-P 2bc 2c', 'hermann_mauguin': 'Pcmb', 'hermann_mauguin_u': 'Pcmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y,z-1/2', 'x,-y-1/2,z'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pcmb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y,z-1/2', 'x,-y-1/2,z'], 'universal_h_m': 'Pcmb'}, {'hall': '-P 2 2n', 'hermann_mauguin': 'Pnnm', 'hermann_mauguin_u': 'Pnnm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'number': 58, 'point_group': 'mmm', 'schoenflies': 'D2h^12', 'short_h_m': 'Pnnm', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pnnm'}, {'hall': '-P 2n 2', 'hermann_mauguin': 'Pmnn', 'hermann_mauguin_u': 'Pmnn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y,z', 'x-1/2,-y-1/2,z-1/2'], 'number': 58, 'point_group': 'mmm', 'schoenflies': 'D2h^12', 'short_h_m': 'Pmnn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y,z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pmnn'}, {'hall': '-P 2n 2n', 'hermann_mauguin': 'Pnmn', 'hermann_mauguin_u': 'Pnmn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x,-y,z'], 'number': 58, 'point_group': 'mmm', 'schoenflies': 'D2h^12', 'short_h_m': 'Pnmn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x,-y,z'], 'universal_h_m': 'Pnmn'}, {'hall': ' P 2 2ab -1ab', 'hermann_mauguin': 'Pmmn', 'hermann_mauguin_u': 'Pmmn', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pmmn', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'universal_h_m': 'Pmmn:1'}, {'hall': '-P 2ab 2a', 'hermann_mauguin': 'Pmmn', 'hermann_mauguin_u': 'Pmmn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y,z', 'x,-y-1/2,z'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pmmn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y,z', 'x,-y-1/2,z'], 'universal_h_m': 'Pmmn:2'}, {'hall': ' P 2bc 2 -1bc', 'hermann_mauguin': 'Pnmm', 'hermann_mauguin_u': 'Pnmm', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pnmm', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'universal_h_m': 'Pnmm:1'}, {'hall': '-P 2c 2bc', 'hermann_mauguin': 'Pnmm', 'hermann_mauguin_u': 'Pnmm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y-1/2,z-1/2', 'x,-y-1/2,z'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pnmm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y-1/2,z-1/2', 'x,-y-1/2,z'], 'universal_h_m': 'Pnmm:2'}, {'hall': ' P 2ac 2ac -1ac', 'hermann_mauguin': 'Pmnm', 'hermann_mauguin_u': 'Pmnm', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pmnm', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Pmnm:1'}, {'hall': '-P 2c 2a', 'hermann_mauguin': 'Pmnm', 'hermann_mauguin_u': 'Pmnm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y,z', 'x-1/2,-y,z-1/2'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pmnm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y,z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pmnm:2'}, {'hall': '-P 2n 2ab', 'hermann_mauguin': 'Pbcn', 'hermann_mauguin_u': 'Pbcn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y,z-1/2'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pbcn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y,z-1/2'], 'universal_h_m': 'Pbcn'}, {'hall': '-P 2n 2c', 'hermann_mauguin': 'Pcan', 'hermann_mauguin_u': 'Pcan', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y,z-1/2', 'x-1/2,-y-1/2,z'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pcan', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y,z-1/2', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pcan'}, {'hall': '-P 2a 2n', 'hermann_mauguin': 'Pnca', 'hermann_mauguin_u': 'Pnca', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y-1/2,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pnca', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y-1/2,z-1/2', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pnca'}, {'hall': '-P 2bc 2n', 'hermann_mauguin': 'Pnab', 'hermann_mauguin_u': 'Pnab', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y,z'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pnab', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y,z'], 'universal_h_m': 'Pnab'}, {'hall': '-P 2ac 2b', 'hermann_mauguin': 'Pbna', 'hermann_mauguin_u': 'Pbna', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y-1/2,z', 'x-1/2,-y-1/2,z-1/2'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pbna', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y-1/2,z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pbna'}, {'hall': '-P 2b 2ac', 'hermann_mauguin': 'Pcnb', 'hermann_mauguin_u': 'Pcnb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pcnb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pcnb'}, {'hall': '-P 2ac 2ab', 'hermann_mauguin': 'Pbca', 'hermann_mauguin_u': 'Pbca', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y-1/2,z-1/2'], 'number': 61, 'point_group': 'mmm', 'schoenflies': 'D2h^15', 'short_h_m': 'Pbca', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pbca'}, {'hall': '-P 2bc 2ac', 'hermann_mauguin': 'Pcab', 'hermann_mauguin_u': 'Pcab', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y,z-1/2', 'x-1/2,-y-1/2,z'], 'number': 61, 'point_group': 'mmm', 'schoenflies': 'D2h^15', 'short_h_m': 'Pcab', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y,z-1/2', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pcab'}, {'hall': '-P 2ac 2n', 'hermann_mauguin': 'Pnma', 'hermann_mauguin_u': 'Pnma', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x,-y-1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pnma', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x,-y-1/2,z'], 'universal_h_m': 'Pnma'}, {'hall': '-P 2bc 2a', 'hermann_mauguin': 'Pmnb', 'hermann_mauguin_u': 'Pmnb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y,z', 'x-1/2,-y-1/2,z-1/2'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pmnb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y,z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pmnb'}, {'hall': '-P 2c 2ab', 'hermann_mauguin': 'Pbnm', 'hermann_mauguin_u': 'Pbnm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z-1/2'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pbnm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pbnm'}, {'hall': '-P 2n 2ac', 'hermann_mauguin': 'Pcmn', 'hermann_mauguin_u': 'Pcmn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y-1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pcmn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y-1/2,z'], 'universal_h_m': 'Pcmn'}, {'hall': '-P 2n 2a', 'hermann_mauguin': 'Pmcn', 'hermann_mauguin_u': 'Pmcn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y,z', 'x,-y-1/2,z-1/2'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pmcn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y,z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pmcn'}, {'hall': '-P 2c 2n', 'hermann_mauguin': 'Pnam', 'hermann_mauguin_u': 'Pnam', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y-1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pnam', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pnam'}, {'hall': '-C 2c 2', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z-1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z-1/2'], 'universal_h_m': 'Cmcm'}, {'hall': '-C 2c 2c', 'hermann_mauguin': 'Ccmm', 'hermann_mauguin_u': 'Ccmm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Ccmm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z-1/2', '-x+1/2,y+1/2,z-1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ccmm'}, {'hall': '-A 2a 2a', 'hermann_mauguin': 'Amma', 'hermann_mauguin_u': 'Amma', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Amma', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y+1/2,-z+1/2', '-x-1/2,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Amma'}, {'hall': '-A 2 2a', 'hermann_mauguin': 'Amam', 'hermann_mauguin_u': 'Amam', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Amam', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x-1/2,y+1/2,z+1/2', 'x-1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Amam'}, {'hall': '-B 2 2b', 'hermann_mauguin': 'Bbmm', 'hermann_mauguin_u': 'Bbmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Bbmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y-1/2,z+1/2', 'x+1/2,-y-1/2,z+1/2'], 'universal_h_m': 'Bbmm'}, {'hall': '-B 2b 2', 'hermann_mauguin': 'Bmmb', 'hermann_mauguin_u': 'Bmmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Bmmb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y-1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y-1/2,z+1/2'], 'universal_h_m': 'Bmmb'}, {'hall': '-C 2ac 2', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z', 'x-1/2,-y,z-1/2'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z', 'x-1/2,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z-1/2', '-x+1/2,y+1/2,z', 'x,-y+1/2,z-1/2'], 'universal_h_m': 'Cmce'}, {'hall': '-C 2ac 2ac', 'hermann_mauguin': 'Ccme', 'hermann_mauguin_u': 'Ccme', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Ccme', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z-1/2', '-x,y+1/2,z-1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ccme'}, {'hall': '-A 2ab 2ab', 'hermann_mauguin': 'Aema', 'hermann_mauguin_u': 'Aema', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z', 'x,-y,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Aema', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y,-z+1/2', '-x-1/2,y,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Aema'}, {'hall': '-A 2 2ab', 'hermann_mauguin': 'Aeam', 'hermann_mauguin_u': 'Aeam', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Aeam', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1/2,y+1,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x-1/2,y,z+1/2', 'x-1/2,-y,z+1/2'], 'universal_h_m': 'Aeam'}, {'hall': '-B 2 2ab', 'hermann_mauguin': 'Bbem', 'hermann_mauguin_u': 'Bbem', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Bbem', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y-1/2,z+1/2', 'x,-y-1/2,z+1/2'], 'universal_h_m': 'Bbem'}, {'hall': '-B 2ab 2', 'hermann_mauguin': 'Bmeb', 'hermann_mauguin_u': 'Bmeb', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z', 'x-1/2,-y-1/2,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Bmeb', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z', 'x-1/2,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y-1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x,-y-1/2,z+1/2'], 'universal_h_m': 'Bmeb'}, {'hall': '-C 2 2', 'hermann_mauguin': 'Cmmm', 'hermann_mauguin_u': 'Cmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Cmmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Cmmm'}, {'hall': '-A 2 2', 'hermann_mauguin': 'Ammm', 'hermann_mauguin_u': 'Ammm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Ammm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Ammm'}, {'hall': '-B 2 2', 'hermann_mauguin': 'Bmmm', 'hermann_mauguin_u': 'Bmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Bmmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Bmmm'}, {'hall': '-C 2 2c', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z-1/2', 'x+1/2,-y+1/2,z-1/2'], 'universal_h_m': 'Cccm'}, {'hall': '-A 2a 2', 'hermann_mauguin': 'Amaa', 'hermann_mauguin_u': 'Amaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Amaa', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x-1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Amaa'}, {'hall': '-B 2b 2b', 'hermann_mauguin': 'Bbmb', 'hermann_mauguin_u': 'Bbmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Bbmb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y-1/2,-z+1/2', '-x+1/2,y-1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Bbmb'}, {'hall': '-C 2a 2', 'hermann_mauguin': 'Cmma', 'hermann_mauguin_u': 'Cmma', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Cmma', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z', 'x,-y+1/2,z'], 'universal_h_m': 'Cmma'}, {'hall': '-C 2a 2a', 'hermann_mauguin': 'Cmmb', 'hermann_mauguin_u': 'Cmmb', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Cmmb', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z', 'x+1,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Cmmb'}, {'hall': '-A 2b 2b', 'hermann_mauguin': 'Abmm', 'hermann_mauguin_u': 'Abmm', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Abmm', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1,z+1/2', 'x,-y+1,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x,y,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Abmm'}, {'hall': '-A 2 2b', 'hermann_mauguin': 'Acmm', 'hermann_mauguin_u': 'Acmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Acmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1,-z+1/2', '-x,y+1,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Acmm'}, {'hall': '-B 2 2a', 'hermann_mauguin': 'Bmcm', 'hermann_mauguin_u': 'Bmcm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Bmcm', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1,-y,-z+1/2', '-x+1,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Bmcm'}, {'hall': '-B 2a 2', 'hermann_mauguin': 'Bmam', 'hermann_mauguin_u': 'Bmam', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Bmam', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Bmam'}, {'hall': ' C 2 2 -1ac', 'hermann_mauguin': 'Ccce', 'hermann_mauguin_u': 'Ccce', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Ccce', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1,-y+1/2,-z+1/2', 'x+1,y+1/2,-z+1/2', '-x+1,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'Ccce:1'}, {'hall': '-C 2a 2ac', 'hermann_mauguin': 'Ccca', 'hermann_mauguin_u': 'Ccca', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z-1/2', 'x,-y,z-1/2'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Ccca', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z-1/2', 'x,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z', 'x+1,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x,y+1/2,z-1/2', 'x+1/2,-y+1/2,z-1/2'], 'universal_h_m': 'Ccca:2'}, {'hall': '-C 2a 2c', 'hermann_mauguin': 'Cccb', 'hermann_mauguin_u': 'Cccb', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Cccb', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z-1/2', 'x-1/2,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z-1/2', 'x,-y+1/2,z-1/2'], 'universal_h_m': 'Cccb:2'}, {'hall': ' A 2 2 -1ab', 'hermann_mauguin': 'Aeaa', 'hermann_mauguin_u': 'Aeaa', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Aeaa', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x+1/2,-y+1,-z+1/2', 'x+1/2,y+1,-z+1/2', '-x+1/2,y+1,z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'Aeaa:1'}, {'hall': '-A 2a 2b', 'hermann_mauguin': 'Abaa', 'hermann_mauguin_u': 'Abaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Abaa', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1,-z+1/2', '-x+1/2,y+1,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y+1/2,-z+1/2', '-x,y,z+1/2', 'x-1/2,-y,z+1/2'], 'universal_h_m': 'Abaa:2'}, {'hall': '-A 2ab 2b', 'hermann_mauguin': 'Acaa', 'hermann_mauguin_u': 'Acaa', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Acaa', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x,-y+1,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y,-z+1/2', '-x,y,z+1/2', 'x-1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Acaa:2'}, {'hall': ' B 2 2 -1ab', 'hermann_mauguin': 'Bbeb', 'hermann_mauguin_u': 'Bbeb', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Bbeb', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1,-y+1/2,-z+1/2', 'x+1,y+1/2,-z+1/2', '-x+1,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'Bbeb:1'}, {'hall': '-B 2ab 2b', 'hermann_mauguin': 'Bbcb', 'hermann_mauguin_u': 'Bbcb', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Bbcb', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y-1/2,-z+1/2', '-x+1/2,y-1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Bbcb:2'}, {'hall': '-B 2b 2ab', 'hermann_mauguin': 'Bbab', 'hermann_mauguin_u': 'Bbab', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Bbab', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y-1/2,-z+1/2', '-x,y-1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Bbab:2'}, {'hall': '-F 2 2', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Fmmm'}, {'hall': ' F 2 2 -1d', 'hermann_mauguin': 'Fddd', 'hermann_mauguin_u': 'Fddd', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/4,-y+1/4,-z+1/4', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', 'x+1/4,-y+1/4,z+1/4'], 'number': 70, 'point_group': 'mmm', 'schoenflies': 'D2h^24', 'short_h_m': 'Fddd', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/4,-y+1/4,-z+1/4', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', 'x+1/4,-y+1/4,z+1/4', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x+1/4,-y+3/4,-z+3/4', 'x+1/4,y+3/4,-z+3/4', '-x+1/4,y+3/4,z+3/4', 'x+1/4,-y+3/4,z+3/4', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+3/4,-y+1/4,-z+3/4', 'x+3/4,y+1/4,-z+3/4', '-x+3/4,y+1/4,z+3/4', 'x+3/4,-y+1/4,z+3/4', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+3/4,-y+3/4,-z+1/4', 'x+3/4,y+3/4,-z+1/4', '-x+3/4,y+3/4,z+1/4', 'x+3/4,-y+3/4,z+1/4'], 'universal_h_m': 'Fddd:1'}, {'hall': '-F 2uv 2vw', 'hermann_mauguin': 'Fddd', 'hermann_mauguin_u': 'Fddd', 'ncsym': ['x,y,z', '-x+1/4,-y+1/4,z', 'x,-y+1/4,-z+1/4', '-x+1/4,y,-z+1/4', '-x,-y,-z', 'x-1/4,y-1/4,-z', '-x,y-1/4,z-1/4', 'x-1/4,-y,z-1/4'], 'number': 70, 'point_group': 'mmm', 'schoenflies': 'D2h^24', 'short_h_m': 'Fddd', 'symops': ['x,y,z', '-x+1/4,-y+1/4,z', 'x,-y+1/4,-z+1/4', '-x+1/4,y,-z+1/4', '-x,-y,-z', 'x-1/4,y-1/4,-z', '-x,y-1/4,z-1/4', 'x-1/4,-y,z-1/4', 'x,y+1/2,z+1/2', '-x+1/4,-y+3/4,z+1/2', 'x,-y+3/4,-z+3/4', '-x+1/4,y+1/2,-z+3/4', '-x,-y+1/2,-z+1/2', 'x-1/4,y+1/4,-z+1/2', '-x,y+1/4,z+1/4', 'x-1/4,-y+1/2,z+1/4', 'x+1/2,y,z+1/2', '-x+3/4,-y+1/4,z+1/2', 'x+1/2,-y+1/4,-z+3/4', '-x+3/4,y,-z+3/4', '-x+1/2,-y,-z+1/2', 'x+1/4,y-1/4,-z+1/2', '-x+1/2,y-1/4,z+1/4', 'x+1/4,-y,z+1/4', 'x+1/2,y+1/2,z', '-x+3/4,-y+3/4,z', 'x+1/2,-y+3/4,-z+1/4', '-x+3/4,y+1/2,-z+1/4', '-x+1/2,-y+1/2,-z', 'x+1/4,y+1/4,-z', '-x+1/2,y+1/4,z-1/4', 'x+1/4,-y+1/2,z-1/4'], 'universal_h_m': 'Fddd:2'}, {'hall': '-I 2 2', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Immm'}, {'hall': '-I 2 2c', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ibam'}, {'hall': '-I 2a 2', 'hermann_mauguin': 'Imcb', 'hermann_mauguin_u': 'Imcb', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Imcb', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Imcb'}, {'hall': '-I 2b 2b', 'hermann_mauguin': 'Icma', 'hermann_mauguin_u': 'Icma', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Icma', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Icma'}, {'hall': '-I 2b 2c', 'hermann_mauguin': 'Ibca', 'hermann_mauguin_u': 'Ibca', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 73, 'point_group': 'mmm', 'schoenflies': 'D2h^27', 'short_h_m': 'Ibca', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Ibca'}, {'hall': '-I 2a 2b', 'hermann_mauguin': 'Icab', 'hermann_mauguin_u': 'Icab', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 73, 'point_group': 'mmm', 'schoenflies': 'D2h^27', 'short_h_m': 'Icab', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1,y+1,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Icab'}, {'hall': '-I 2b 2', 'hermann_mauguin': 'Imma', 'hermann_mauguin_u': 'Imma', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Imma', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Imma'}, {'hall': '-I 2a 2a', 'hermann_mauguin': 'Immb', 'hermann_mauguin_u': 'Immb', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Immb', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Immb'}, {'hall': '-I 2c 2c', 'hermann_mauguin': 'Ibmm', 'hermann_mauguin_u': 'Ibmm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Ibmm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Ibmm'}, {'hall': '-I 2 2b', 'hermann_mauguin': 'Icmm', 'hermann_mauguin_u': 'Icmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Icmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1/2,y+1,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Icmm'}, {'hall': '-I 2 2a', 'hermann_mauguin': 'Imcm', 'hermann_mauguin_u': 'Imcm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Imcm', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Imcm'}, {'hall': '-I 2c 2', 'hermann_mauguin': 'Imam', 'hermann_mauguin_u': 'Imam', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Imam', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Imam'}, {'hall': ' P 4', 'hermann_mauguin': 'P4', 'hermann_mauguin_u': 'P4', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z'], 'number': 75, 'point_group': '4', 'schoenflies': 'C4^1', 'short_h_m': 'P4', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z'], 'universal_h_m': 'P4'}, {'hall': ' P 4w', 'hermann_mauguin': 'P41', 'hermann_mauguin_u': 'P4_1', 'ncsym': ['x,y,z', '-y,x,z+1/4', '-x,-y,z+1/2', 'y,-x,z+3/4'], 'number': 76, 'point_group': '4', 'schoenflies': 'C4^2', 'short_h_m': 'P4_1', 'symops': ['x,y,z', '-y,x,z+1/4', '-x,-y,z+1/2', 'y,-x,z+3/4'], 'universal_h_m': 'P41'}, {'hall': ' P 4c', 'hermann_mauguin': 'P42', 'hermann_mauguin_u': 'P4_2', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2'], 'number': 77, 'point_group': '4', 'schoenflies': 'C4^3', 'short_h_m': 'P4_2', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2'], 'universal_h_m': 'P42'}, {'hall': ' P 4cw', 'hermann_mauguin': 'P43', 'hermann_mauguin_u': 'P4_3', 'ncsym': ['x,y,z', '-y,x,z+3/4', '-x,-y,z+1/2', 'y,-x,z+1/4'], 'number': 78, 'point_group': '4', 'schoenflies': 'C4^4', 'short_h_m': 'P4_3', 'symops': ['x,y,z', '-y,x,z+3/4', '-x,-y,z+1/2', 'y,-x,z+1/4'], 'universal_h_m': 'P43'}, {'hall': ' I 4', 'hermann_mauguin': 'I4', 'hermann_mauguin_u': 'I4', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z'], 'number': 79, 'point_group': '4', 'schoenflies': 'C4^5', 'short_h_m': 'I4', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2'], 'universal_h_m': 'I4'}, {'hall': ' I 4bw', 'hermann_mauguin': 'I41', 'hermann_mauguin_u': 'I4_1', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4'], 'number': 80, 'point_group': '4', 'schoenflies': 'C4^6', 'short_h_m': 'I4_1', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4'], 'universal_h_m': 'I41'}, {'hall': ' P -4', 'hermann_mauguin': 'P-4', 'hermann_mauguin_u': 'P-4', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z'], 'number': 81, 'point_group': '-4', 'schoenflies': 'S4^1', 'short_h_m': 'P-4', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z'], 'universal_h_m': 'P-4'}, {'hall': ' I -4', 'hermann_mauguin': 'I-4', 'hermann_mauguin_u': 'I-4', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z'], 'number': 82, 'point_group': '-4', 'schoenflies': 'S4^2', 'short_h_m': 'I-4', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2'], 'universal_h_m': 'I-4'}, {'hall': '-P 4', 'hermann_mauguin': 'P4/m', 'hermann_mauguin_u': 'P4/m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'number': 83, 'point_group': '4/m', 'schoenflies': 'C4h^1', 'short_h_m': 'P4/m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'universal_h_m': 'P4/m'}, {'hall': '-P 4c', 'hermann_mauguin': 'P42/m', 'hermann_mauguin_u': 'P4_2/m', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2'], 'number': 84, 'point_group': '4/m', 'schoenflies': 'C4h^2', 'short_h_m': 'P4_2/m', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2'], 'universal_h_m': 'P42/m'}, {'hall': ' P 4ab -1ab', 'hermann_mauguin': 'P4/n', 'hermann_mauguin_u': 'P4/n', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z'], 'number': 85, 'point_group': '4/m', 'schoenflies': 'C4h^3', 'short_h_m': 'P4/n', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z'], 'universal_h_m': 'P4/n:1'}, {'hall': '-P 4a', 'hermann_mauguin': 'P4/n', 'hermann_mauguin_u': 'P4/n', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z'], 'number': 85, 'point_group': '4/m', 'schoenflies': 'C4h^3', 'short_h_m': 'P4/n', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z'], 'universal_h_m': 'P4/n:2'}, {'hall': ' P 4n -1n', 'hermann_mauguin': 'P42/n', 'hermann_mauguin_u': 'P4_2/n', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z'], 'number': 86, 'point_group': '4/m', 'schoenflies': 'C4h^4', 'short_h_m': 'P4_2/n', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z'], 'universal_h_m': 'P42/n:1'}, {'hall': '-P 4bc', 'hermann_mauguin': 'P42/n', 'hermann_mauguin_u': 'P4_2/n', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y,-x-1/2,-z-1/2', 'x-1/2,y-1/2,-z', '-y-1/2,x,-z-1/2'], 'number': 86, 'point_group': '4/m', 'schoenflies': 'C4h^4', 'short_h_m': 'P4_2/n', 'symops': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y,-x-1/2,-z-1/2', 'x-1/2,y-1/2,-z', '-y-1/2,x,-z-1/2'], 'universal_h_m': 'P42/n:2'}, {'hall': '-I 4', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2'], 'universal_h_m': 'I4/m'}, {'hall': ' I 4bw -1bw', 'hermann_mauguin': 'I41/a', 'hermann_mauguin_u': 'I4_1/a', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2'], 'number': 88, 'point_group': '4/m', 'schoenflies': 'C4h^6', 'short_h_m': 'I4_1/a', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', '-x+1/2,-y+1,-z+3/4', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/4', '-y,x+1,-z'], 'universal_h_m': 'I41/a:1'}, {'hall': '-I 4ad', 'hermann_mauguin': 'I41/a', 'hermann_mauguin_u': 'I4_1/a', 'ncsym': ['x,y,z', '-y+3/4,x+1/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+3/4,-x+3/4,z+3/4', '-x,-y,-z', 'y-3/4,-x-1/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-3/4,x-3/4,-z-3/4'], 'number': 88, 'point_group': '4/m', 'schoenflies': 'C4h^6', 'short_h_m': 'I4_1/a', 'symops': ['x,y,z', '-y+3/4,x+1/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+3/4,-x+3/4,z+3/4', '-x,-y,-z', 'y-3/4,-x-1/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-3/4,x-3/4,-z-3/4', 'x+1/2,y+1/2,z+1/2', '-y+5/4,x+3/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+5/4,-x+5/4,z+5/4', '-x+1/2,-y+1/2,-z+1/2', 'y-1/4,-x+1/4,-z+1/4', 'x,y+1/2,-z', '-y-1/4,x-1/4,-z-1/4'], 'universal_h_m': 'I41/a:2'}, {'hall': ' P 4 2', 'hermann_mauguin': 'P422', 'hermann_mauguin_u': 'P422', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z'], 'number': 89, 'point_group': '422', 'schoenflies': 'D4^1', 'short_h_m': 'P422', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z'], 'universal_h_m': 'P422'}, {'hall': ' P 4ab 2ab', 'hermann_mauguin': 'P4212', 'hermann_mauguin_u': 'P42_12', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z'], 'number': 90, 'point_group': '422', 'schoenflies': 'D4^2', 'short_h_m': 'P42_12', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z'], 'universal_h_m': 'P4212'}, {'hall': ' P 4w 2c', 'hermann_mauguin': 'P4122', 'hermann_mauguin_u': 'P4_122', 'ncsym': ['x,y,z', '-y,x,z+1/4', '-x,-y,z+1/2', 'y,-x,z+3/4', 'x,-y,-z+1/2', 'y,x,-z+3/4', '-x,y,-z', '-y,-x,-z+1/4'], 'number': 91, 'point_group': '422', 'schoenflies': 'D4^3', 'short_h_m': 'P4_122', 'symops': ['x,y,z', '-y,x,z+1/4', '-x,-y,z+1/2', 'y,-x,z+3/4', 'x,-y,-z+1/2', 'y,x,-z+3/4', '-x,y,-z', '-y,-x,-z+1/4'], 'universal_h_m': 'P4122'}, {'hall': ' P 4abw 2nw', 'hermann_mauguin': 'P41212', 'hermann_mauguin_u': 'P4_12_12', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/4', '-x,-y,z+1/2', 'y+1/2,-x+1/2,z+3/4', 'x+1/2,-y+1/2,-z+3/4', 'y,x,-z', '-x+1/2,y+1/2,-z+1/4', '-y,-x,-z+1/2'], 'number': 92, 'point_group': '422', 'schoenflies': 'D4^4', 'short_h_m': 'P4_12_12', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/4', '-x,-y,z+1/2', 'y+1/2,-x+1/2,z+3/4', 'x+1/2,-y+1/2,-z+3/4', 'y,x,-z', '-x+1/2,y+1/2,-z+1/4', '-y,-x,-z+1/2'], 'universal_h_m': 'P41212'}, {'hall': ' P 4c 2', 'hermann_mauguin': 'P4222', 'hermann_mauguin_u': 'P4_222', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2'], 'number': 93, 'point_group': '422', 'schoenflies': 'D4^5', 'short_h_m': 'P4_222', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2'], 'universal_h_m': 'P4222'}, {'hall': ' P 4n 2n', 'hermann_mauguin': 'P42212', 'hermann_mauguin_u': 'P4_22_12', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z'], 'number': 94, 'point_group': '422', 'schoenflies': 'D4^6', 'short_h_m': 'P4_22_12', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z'], 'universal_h_m': 'P42212'}, {'hall': ' P 4cw 2c', 'hermann_mauguin': 'P4322', 'hermann_mauguin_u': 'P4_322', 'ncsym': ['x,y,z', '-y,x,z+3/4', '-x,-y,z+1/2', 'y,-x,z+1/4', 'x,-y,-z+1/2', 'y,x,-z+1/4', '-x,y,-z', '-y,-x,-z+3/4'], 'number': 95, 'point_group': '422', 'schoenflies': 'D4^7', 'short_h_m': 'P4_322', 'symops': ['x,y,z', '-y,x,z+3/4', '-x,-y,z+1/2', 'y,-x,z+1/4', 'x,-y,-z+1/2', 'y,x,-z+1/4', '-x,y,-z', '-y,-x,-z+3/4'], 'universal_h_m': 'P4322'}, {'hall': ' P 4nw 2abw', 'hermann_mauguin': 'P43212', 'hermann_mauguin_u': 'P4_32_12', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+3/4', '-x,-y,z+1/2', 'y+1/2,-x+1/2,z+1/4', 'x+1/2,-y+1/2,-z+1/4', 'y,x,-z', '-x+1/2,y+1/2,-z+3/4', '-y,-x,-z+1/2'], 'number': 96, 'point_group': '422', 'schoenflies': 'D4^8', 'short_h_m': 'P4_32_12', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+3/4', '-x,-y,z+1/2', 'y+1/2,-x+1/2,z+1/4', 'x+1/2,-y+1/2,-z+1/4', 'y,x,-z', '-x+1/2,y+1/2,-z+3/4', '-y,-x,-z+1/2'], 'universal_h_m': 'P43212'}, {'hall': ' I 4 2', 'hermann_mauguin': 'I422', 'hermann_mauguin_u': 'I422', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z'], 'number': 97, 'point_group': '422', 'schoenflies': 'D4^9', 'short_h_m': 'I422', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2'], 'universal_h_m': 'I422'}, {'hall': ' I 4bw 2bw', 'hermann_mauguin': 'I4122', 'hermann_mauguin_u': 'I4_122', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x,-y+1/2,-z+1/4', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+3/4', '-y,-x,-z'], 'number': 98, 'point_group': '422', 'schoenflies': 'D4^10', 'short_h_m': 'I4_122', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x,-y+1/2,-z+1/4', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+3/4', '-y,-x,-z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', 'x+1/2,-y+1,-z+3/4', 'y+1,x+1,-z+1', '-x+1,y+1/2,-z+5/4', '-y+1/2,-x+1/2,-z+1/2'], 'universal_h_m': 'I4122'}, {'hall': ' P 4 -2', 'hermann_mauguin': 'P4mm', 'hermann_mauguin_u': 'P4mm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 99, 'point_group': '4mm', 'schoenflies': 'C4v^1', 'short_h_m': 'P4mm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'universal_h_m': 'P4mm'}, {'hall': ' P 4 -2ab', 'hermann_mauguin': 'P4bm', 'hermann_mauguin_u': 'P4bm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'number': 100, 'point_group': '4mm', 'schoenflies': 'C4v^2', 'short_h_m': 'P4bm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P4bm'}, {'hall': ' P 4c -2c', 'hermann_mauguin': 'P42cm', 'hermann_mauguin_u': 'P4_2cm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'y,x,z'], 'number': 101, 'point_group': '4mm', 'schoenflies': 'C4v^3', 'short_h_m': 'P4_2cm', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'y,x,z'], 'universal_h_m': 'P42cm'}, {'hall': ' P 4n -2n', 'hermann_mauguin': 'P42nm', 'hermann_mauguin_u': 'P4_2nm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'number': 102, 'point_group': '4mm', 'schoenflies': 'C4v^4', 'short_h_m': 'P4_2nm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'universal_h_m': 'P42nm'}, {'hall': ' P 4 -2c', 'hermann_mauguin': 'P4cc', 'hermann_mauguin_u': 'P4cc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'number': 103, 'point_group': '4mm', 'schoenflies': 'C4v^5', 'short_h_m': 'P4cc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'P4cc'}, {'hall': ' P 4 -2n', 'hermann_mauguin': 'P4nc', 'hermann_mauguin_u': 'P4nc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 104, 'point_group': '4mm', 'schoenflies': 'C4v^6', 'short_h_m': 'P4nc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P4nc'}, {'hall': ' P 4c -2', 'hermann_mauguin': 'P42mc', 'hermann_mauguin_u': 'P4_2mc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'y,x,z+1/2'], 'number': 105, 'point_group': '4mm', 'schoenflies': 'C4v^7', 'short_h_m': 'P4_2mc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'y,x,z+1/2'], 'universal_h_m': 'P42mc'}, {'hall': ' P 4c -2ab', 'hermann_mauguin': 'P42bc', 'hermann_mauguin_u': 'P4_2bc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z+1/2'], 'number': 106, 'point_group': '4mm', 'schoenflies': 'C4v^8', 'short_h_m': 'P4_2bc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P42bc'}, {'hall': ' I 4 -2', 'hermann_mauguin': 'I4mm', 'hermann_mauguin_u': 'I4mm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 107, 'point_group': '4mm', 'schoenflies': 'C4v^9', 'short_h_m': 'I4mm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'I4mm'}, {'hall': ' I 4 -2c', 'hermann_mauguin': 'I4cm', 'hermann_mauguin_u': 'I4cm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'number': 108, 'point_group': '4mm', 'schoenflies': 'C4v^10', 'short_h_m': 'I4cm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,z+1', '-y+1/2,-x+1/2,z+1', 'x+1/2,-y+1/2,z+1', 'y+1/2,x+1/2,z+1'], 'universal_h_m': 'I4cm'}, {'hall': ' I 4bw -2', 'hermann_mauguin': 'I41md', 'hermann_mauguin_u': 'I4_1md', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,y,z', '-y,-x+1/2,z+1/4', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x,z+3/4'], 'number': 109, 'point_group': '4mm', 'schoenflies': 'C4v^11', 'short_h_m': 'I4_1md', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,y,z', '-y,-x+1/2,z+1/4', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x,z+3/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1,z+3/4', 'x+1,-y+1,z+1', 'y+1,x+1/2,z+5/4'], 'universal_h_m': 'I41md'}, {'hall': ' I 4bw -2c', 'hermann_mauguin': 'I41cd', 'hermann_mauguin_u': 'I4_1cd', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,y,z+1/2', '-y,-x+1/2,z+3/4', 'x+1/2,-y+1/2,z', 'y+1/2,x,z+1/4'], 'number': 110, 'point_group': '4mm', 'schoenflies': 'C4v^12', 'short_h_m': 'I4_1cd', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,y,z+1/2', '-y,-x+1/2,z+3/4', 'x+1/2,-y+1/2,z', 'y+1/2,x,z+1/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', '-x+1/2,y+1/2,z+1', '-y+1/2,-x+1,z+5/4', 'x+1,-y+1,z+1/2', 'y+1,x+1/2,z+3/4'], 'universal_h_m': 'I41cd'}, {'hall': ' P -4 2', 'hermann_mauguin': 'P-42m', 'hermann_mauguin_u': 'P-42m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z'], 'number': 111, 'point_group': '-42m', 'schoenflies': 'D2d^1', 'short_h_m': 'P-42m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z'], 'universal_h_m': 'P-42m'}, {'hall': ' P -4 2c', 'hermann_mauguin': 'P-42c', 'hermann_mauguin_u': 'P-42c', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z+1/2', '-y,-x,z+1/2', '-x,y,-z+1/2', 'y,x,z+1/2'], 'number': 112, 'point_group': '-42m', 'schoenflies': 'D2d^2', 'short_h_m': 'P-42c', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z+1/2', '-y,-x,z+1/2', '-x,y,-z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'P-42c'}, {'hall': ' P -4 2ab', 'hermann_mauguin': 'P-421m', 'hermann_mauguin_u': 'P-42_1m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,-y+1/2,-z', '-y+1/2,-x+1/2,z', '-x+1/2,y+1/2,-z', 'y+1/2,x+1/2,z'], 'number': 113, 'point_group': '-42m', 'schoenflies': 'D2d^3', 'short_h_m': 'P-42_1m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,-y+1/2,-z', '-y+1/2,-x+1/2,z', '-x+1/2,y+1/2,-z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P-421m'}, {'hall': ' P -4 2n', 'hermann_mauguin': 'P-421c', 'hermann_mauguin_u': 'P-42_1c', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 114, 'point_group': '-42m', 'schoenflies': 'D2d^4', 'short_h_m': 'P-42_1c', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P-421c'}, {'hall': ' P -4 -2', 'hermann_mauguin': 'P-4m2', 'hermann_mauguin_u': 'P-4m2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z', 'y,x,-z', 'x,-y,z', '-y,-x,-z'], 'number': 115, 'point_group': '-42m', 'schoenflies': 'D2d^5', 'short_h_m': 'P-4m2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z', 'y,x,-z', 'x,-y,z', '-y,-x,-z'], 'universal_h_m': 'P-4m2'}, {'hall': ' P -4 -2c', 'hermann_mauguin': 'P-4c2', 'hermann_mauguin_u': 'P-4c2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z+1/2', 'y,x,-z+1/2', 'x,-y,z+1/2', '-y,-x,-z+1/2'], 'number': 116, 'point_group': '-42m', 'schoenflies': 'D2d^6', 'short_h_m': 'P-4c2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z+1/2', 'y,x,-z+1/2', 'x,-y,z+1/2', '-y,-x,-z+1/2'], 'universal_h_m': 'P-4c2'}, {'hall': ' P -4 -2ab', 'hermann_mauguin': 'P-4b2', 'hermann_mauguin_u': 'P-4b2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x+1/2,y+1/2,z', 'y+1/2,x+1/2,-z', 'x+1/2,-y+1/2,z', '-y+1/2,-x+1/2,-z'], 'number': 117, 'point_group': '-42m', 'schoenflies': 'D2d^7', 'short_h_m': 'P-4b2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x+1/2,y+1/2,z', 'y+1/2,x+1/2,-z', 'x+1/2,-y+1/2,z', '-y+1/2,-x+1/2,-z'], 'universal_h_m': 'P-4b2'}, {'hall': ' P -4 -2n', 'hermann_mauguin': 'P-4n2', 'hermann_mauguin_u': 'P-4n2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', 'y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2'], 'number': 118, 'point_group': '-42m', 'schoenflies': 'D2d^8', 'short_h_m': 'P-4n2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', 'y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2'], 'universal_h_m': 'P-4n2'}, {'hall': ' I -4 -2', 'hermann_mauguin': 'I-4m2', 'hermann_mauguin_u': 'I-4m2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z', 'y,x,-z', 'x,-y,z', '-y,-x,-z'], 'number': 119, 'point_group': '-42m', 'schoenflies': 'D2d^9', 'short_h_m': 'I-4m2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z', 'y,x,-z', 'x,-y,z', '-y,-x,-z', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2'], 'universal_h_m': 'I-4m2'}, {'hall': ' I -4 -2c', 'hermann_mauguin': 'I-4c2', 'hermann_mauguin_u': 'I-4c2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z+1/2', 'y,x,-z+1/2', 'x,-y,z+1/2', '-y,-x,-z+1/2'], 'number': 120, 'point_group': '-42m', 'schoenflies': 'D2d^10', 'short_h_m': 'I-4c2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z+1/2', 'y,x,-z+1/2', 'x,-y,z+1/2', '-y,-x,-z+1/2', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1', 'y+1/2,x+1/2,-z+1', 'x+1/2,-y+1/2,z+1', '-y+1/2,-x+1/2,-z+1'], 'universal_h_m': 'I-4c2'}, {'hall': ' I -4 2', 'hermann_mauguin': 'I-42m', 'hermann_mauguin_u': 'I-42m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z'], 'number': 121, 'point_group': '-42m', 'schoenflies': 'D2d^11', 'short_h_m': 'I-42m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'I-42m'}, {'hall': ' I -4 2bw', 'hermann_mauguin': 'I-42d', 'hermann_mauguin_u': 'I-42d', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y+1/2,-z+1/4', '-y+1/2,-x,z+3/4', '-x,y+1/2,-z+1/4', 'y+1/2,x,z+3/4'], 'number': 122, 'point_group': '-42m', 'schoenflies': 'D2d^12', 'short_h_m': 'I-42d', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y+1/2,-z+1/4', '-y+1/2,-x,z+3/4', '-x,y+1/2,-z+1/4', 'y+1/2,x,z+3/4', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1,-z+3/4', '-y+1,-x+1/2,z+5/4', '-x+1/2,y+1,-z+3/4', 'y+1,x+1/2,z+5/4'], 'universal_h_m': 'I-42d'}, {'hall': '-P 4 2', 'hermann_mauguin': 'P4/mmm', 'hermann_mauguin_u': 'P4/mmm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 123, 'point_group': '4/mmm', 'schoenflies': 'D4h^1', 'short_h_m': 'P4/mmm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'universal_h_m': 'P4/mmm'}, {'hall': '-P 4 2c', 'hermann_mauguin': 'P4/mcc', 'hermann_mauguin_u': 'P4/mcc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z-1/2', '-y,-x,z-1/2', 'x,-y,z-1/2', 'y,x,z-1/2'], 'number': 124, 'point_group': '4/mmm', 'schoenflies': 'D4h^2', 'short_h_m': 'P4/mcc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z-1/2', '-y,-x,z-1/2', 'x,-y,z-1/2', 'y,x,z-1/2'], 'universal_h_m': 'P4/mcc'}, {'hall': ' P 4 2 -1ab', 'hermann_mauguin': 'P4/nbm', 'hermann_mauguin_u': 'P4/nbm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'number': 125, 'point_group': '4/mmm', 'schoenflies': 'D4h^3', 'short_h_m': 'P4/nbm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P4/nbm:1'}, {'hall': '-P 4a 2b', 'hermann_mauguin': 'P4/nbm', 'hermann_mauguin_u': 'P4/nbm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z', '-y,-x,z', 'x-1/2,-y,z', 'y-1/2,x-1/2,z'], 'number': 125, 'point_group': '4/mmm', 'schoenflies': 'D4h^3', 'short_h_m': 'P4/nbm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z', '-y,-x,z', 'x-1/2,-y,z', 'y-1/2,x-1/2,z'], 'universal_h_m': 'P4/nbm:2'}, {'hall': ' P 4 2 -1n', 'hermann_mauguin': 'P4/nnc', 'hermann_mauguin_u': 'P4/nnc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 126, 'point_group': '4/mmm', 'schoenflies': 'D4h^4', 'short_h_m': 'P4/nnc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P4/nnc:1'}, {'hall': '-P 4a 2bc', 'hermann_mauguin': 'P4/nnc', 'hermann_mauguin_u': 'P4/nnc', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z-1/2', '-y,-x,z-1/2', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z-1/2'], 'number': 126, 'point_group': '4/mmm', 'schoenflies': 'D4h^4', 'short_h_m': 'P4/nnc', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z-1/2', '-y,-x,z-1/2', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z-1/2'], 'universal_h_m': 'P4/nnc:2'}, {'hall': '-P 4 2ab', 'hermann_mauguin': 'P4/mbm', 'hermann_mauguin_u': 'P4/mbm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x-1/2,y-1/2,z', '-y-1/2,-x-1/2,z', 'x-1/2,-y-1/2,z', 'y-1/2,x-1/2,z'], 'number': 127, 'point_group': '4/mmm', 'schoenflies': 'D4h^5', 'short_h_m': 'P4/mbm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x-1/2,y-1/2,z', '-y-1/2,-x-1/2,z', 'x-1/2,-y-1/2,z', 'y-1/2,x-1/2,z'], 'universal_h_m': 'P4/mbm'}, {'hall': '-P 4 2n', 'hermann_mauguin': 'P4/mnc', 'hermann_mauguin_u': 'P4/mnc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x-1/2,y-1/2,z-1/2', '-y-1/2,-x-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2', 'y-1/2,x-1/2,z-1/2'], 'number': 128, 'point_group': '4/mmm', 'schoenflies': 'D4h^6', 'short_h_m': 'P4/mnc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x-1/2,y-1/2,z-1/2', '-y-1/2,-x-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2', 'y-1/2,x-1/2,z-1/2'], 'universal_h_m': 'P4/mnc'}, {'hall': ' P 4ab 2ab -1ab', 'hermann_mauguin': 'P4/nmm', 'hermann_mauguin_u': 'P4/nmm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z'], 'number': 129, 'point_group': '4/mmm', 'schoenflies': 'D4h^7', 'short_h_m': 'P4/nmm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P4/nmm:1'}, {'hall': '-P 4a 2a', 'hermann_mauguin': 'P4/nmm', 'hermann_mauguin_u': 'P4/nmm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x-1/2,y,z', '-y-1/2,-x-1/2,z', 'x,-y-1/2,z', 'y,x,z'], 'number': 129, 'point_group': '4/mmm', 'schoenflies': 'D4h^7', 'short_h_m': 'P4/nmm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x-1/2,y,z', '-y-1/2,-x-1/2,z', 'x,-y-1/2,z', 'y,x,z'], 'universal_h_m': 'P4/nmm:2'}, {'hall': ' P 4ab 2n -1ab', 'hermann_mauguin': 'P4/ncc', 'hermann_mauguin_u': 'P4/ncc', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z-1/2', '-y+1/2,-x+1/2,z-1/2', 'x,-y,z-1/2', 'y+1/2,x+1/2,z-1/2'], 'number': 130, 'point_group': '4/mmm', 'schoenflies': 'D4h^8', 'short_h_m': 'P4/ncc', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z-1/2', '-y+1/2,-x+1/2,z-1/2', 'x,-y,z-1/2', 'y+1/2,x+1/2,z-1/2'], 'universal_h_m': 'P4/ncc:1'}, {'hall': '-P 4a 2ac', 'hermann_mauguin': 'P4/ncc', 'hermann_mauguin_u': 'P4/ncc', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x-1/2,y,z-1/2', '-y-1/2,-x-1/2,z-1/2', 'x,-y-1/2,z-1/2', 'y,x,z-1/2'], 'number': 130, 'point_group': '4/mmm', 'schoenflies': 'D4h^8', 'short_h_m': 'P4/ncc', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x-1/2,y,z-1/2', '-y-1/2,-x-1/2,z-1/2', 'x,-y-1/2,z-1/2', 'y,x,z-1/2'], 'universal_h_m': 'P4/ncc:2'}, {'hall': '-P 4c 2', 'hermann_mauguin': 'P42/mmc', 'hermann_mauguin_u': 'P4_2/mmc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x,y,z', '-y,-x,z-1/2', 'x,-y,z', 'y,x,z-1/2'], 'number': 131, 'point_group': '4/mmm', 'schoenflies': 'D4h^9', 'short_h_m': 'P4_2/mmc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x,y,z', '-y,-x,z-1/2', 'x,-y,z', 'y,x,z-1/2'], 'universal_h_m': 'P42/mmc'}, {'hall': '-P 4c 2c', 'hermann_mauguin': 'P42/mcm', 'hermann_mauguin_u': 'P4_2/mcm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x,y,z-1/2', '-y,-x,z', 'x,-y,z-1/2', 'y,x,z'], 'number': 132, 'point_group': '4/mmm', 'schoenflies': 'D4h^10', 'short_h_m': 'P4_2/mcm', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x,y,z-1/2', '-y,-x,z', 'x,-y,z-1/2', 'y,x,z'], 'universal_h_m': 'P42/mcm'}, {'hall': ' P 4n 2c -1n', 'hermann_mauguin': 'P42/nbc', 'hermann_mauguin_u': 'P4_2/nbc', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z', 'y,x,z+1/2'], 'number': 133, 'point_group': '4/mmm', 'schoenflies': 'D4h^11', 'short_h_m': 'P4_2/nbc', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z', 'y,x,z+1/2'], 'universal_h_m': 'P42/nbc:1'}, {'hall': '-P 4ac 2b', 'hermann_mauguin': 'P42/nbc', 'hermann_mauguin_u': 'P4_2/nbc', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x,y-1/2,z', '-y,-x,z-1/2', 'x-1/2,-y,z', 'y-1/2,x-1/2,z-1/2'], 'number': 133, 'point_group': '4/mmm', 'schoenflies': 'D4h^11', 'short_h_m': 'P4_2/nbc', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x,y-1/2,z', '-y,-x,z-1/2', 'x-1/2,-y,z', 'y-1/2,x-1/2,z-1/2'], 'universal_h_m': 'P42/nbc:2'}, {'hall': ' P 4n 2 -1n', 'hermann_mauguin': 'P42/nnm', 'hermann_mauguin_u': 'P4_2/nnm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'number': 134, 'point_group': '4/mmm', 'schoenflies': 'D4h^12', 'short_h_m': 'P4_2/nnm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'universal_h_m': 'P42/nnm:1'}, {'hall': '-P 4ac 2bc', 'hermann_mauguin': 'P42/nnm', 'hermann_mauguin_u': 'P4_2/nnm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x,y-1/2,z-1/2', '-y,-x,z', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z'], 'number': 134, 'point_group': '4/mmm', 'schoenflies': 'D4h^12', 'short_h_m': 'P4_2/nnm', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x,y-1/2,z-1/2', '-y,-x,z', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z'], 'universal_h_m': 'P42/nnm:2'}, {'hall': '-P 4c 2ab', 'hermann_mauguin': 'P42/mbc', 'hermann_mauguin_u': 'P4_2/mbc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x-1/2,y-1/2,z', '-y-1/2,-x-1/2,z-1/2', 'x-1/2,-y-1/2,z', 'y-1/2,x-1/2,z-1/2'], 'number': 135, 'point_group': '4/mmm', 'schoenflies': 'D4h^13', 'short_h_m': 'P4_2/mbc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x-1/2,y-1/2,z', '-y-1/2,-x-1/2,z-1/2', 'x-1/2,-y-1/2,z', 'y-1/2,x-1/2,z-1/2'], 'universal_h_m': 'P42/mbc'}, {'hall': '-P 4n 2n', 'hermann_mauguin': 'P42/mnm', 'hermann_mauguin_u': 'P4_2/mnm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x-1/2,-z-1/2', 'x,y,-z', '-y-1/2,x-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', '-y,-x,z', 'x-1/2,-y-1/2,z-1/2', 'y,x,z'], 'number': 136, 'point_group': '4/mmm', 'schoenflies': 'D4h^14', 'short_h_m': 'P4_2/mnm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x-1/2,-z-1/2', 'x,y,-z', '-y-1/2,x-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', '-y,-x,z', 'x-1/2,-y-1/2,z-1/2', 'y,x,z'], 'universal_h_m': 'P42/mnm'}, {'hall': ' P 4n 2n -1n', 'hermann_mauguin': 'P42/nmc', 'hermann_mauguin_u': 'P4_2/nmc', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z', 'y+1/2,x+1/2,z+1/2'], 'number': 137, 'point_group': '4/mmm', 'schoenflies': 'D4h^15', 'short_h_m': 'P4_2/nmc', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P42/nmc:1'}, {'hall': '-P 4ac 2a', 'hermann_mauguin': 'P42/nmc', 'hermann_mauguin_u': 'P4_2/nmc', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x-1/2,y,z', '-y-1/2,-x-1/2,z-1/2', 'x,-y-1/2,z', 'y,x,z-1/2'], 'number': 137, 'point_group': '4/mmm', 'schoenflies': 'D4h^15', 'short_h_m': 'P4_2/nmc', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x-1/2,y,z', '-y-1/2,-x-1/2,z-1/2', 'x,-y-1/2,z', 'y,x,z-1/2'], 'universal_h_m': 'P42/nmc:2'}, {'hall': ' P 4n 2ab -1n', 'hermann_mauguin': 'P42/ncm', 'hermann_mauguin_u': 'P4_2/ncm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z', 'x,-y,z+1/2', 'y+1/2,x+1/2,z'], 'number': 138, 'point_group': '4/mmm', 'schoenflies': 'D4h^16', 'short_h_m': 'P4_2/ncm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z', 'x,-y,z+1/2', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P42/ncm:1'}, {'hall': '-P 4ac 2ac', 'hermann_mauguin': 'P42/ncm', 'hermann_mauguin_u': 'P4_2/ncm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x-1/2,y,z-1/2', '-y-1/2,-x-1/2,z', 'x,-y-1/2,z-1/2', 'y,x,z'], 'number': 138, 'point_group': '4/mmm', 'schoenflies': 'D4h^16', 'short_h_m': 'P4_2/ncm', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x-1/2,y,z-1/2', '-y-1/2,-x-1/2,z', 'x,-y-1/2,z-1/2', 'y,x,z'], 'universal_h_m': 'P42/ncm:2'}, {'hall': '-I 4 2', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'I4/mmm'}, {'hall': '-I 4 2c', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z-1/2', '-y,-x,z-1/2', 'x,-y,z-1/2', 'y,x,z-1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z-1/2', '-y,-x,z-1/2', 'x,-y,z-1/2', 'y,x,z-1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1', 'y+1/2,x+1/2,-z+1', '-x+1/2,y+1/2,-z+1', '-y+1/2,-x+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'I4/mcm'}, {'hall': ' I 4bw 2bw -1bw', 'hermann_mauguin': 'I41/amd', 'hermann_mauguin_u': 'I4_1/amd', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x,-y+1/2,-z+1/4', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+3/4', '-y,-x,-z', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', '-x,y,z', '-y-1/2,-x,z-1/4', 'x-1/2,-y+1/2,z-1/2', 'y,x+1/2,z+1/4'], 'number': 141, 'point_group': '4/mmm', 'schoenflies': 'D4h^19', 'short_h_m': 'I4_1/amd', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x,-y+1/2,-z+1/4', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+3/4', '-y,-x,-z', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', '-x,y,z', '-y-1/2,-x,z-1/4', 'x-1/2,-y+1/2,z-1/2', 'y,x+1/2,z+1/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', 'x+1/2,-y+1,-z+3/4', 'y+1,x+1,-z+1', '-x+1,y+1/2,-z+5/4', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1,-z+3/4', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/4', '-y,x+1,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x+1/2,z+1/4', 'x,-y+1,z', 'y+1/2,x+1,z+3/4'], 'universal_h_m': 'I41/amd:1'}, {'hall': '-I 4bd 2', 'hermann_mauguin': 'I41/amd', 'hermann_mauguin_u': 'I4_1/amd', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+3/4,-z+1/4', '-x+1/2,y,-z+1/2', '-y+1/4,-x+1/4,-z+3/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z', '-y-1/4,-x-3/4,z-1/4', 'x-1/2,-y,z-1/2', 'y-1/4,x-1/4,z-3/4'], 'number': 141, 'point_group': '4/mmm', 'schoenflies': 'D4h^19', 'short_h_m': 'I4_1/amd', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+3/4,-z+1/4', '-x+1/2,y,-z+1/2', '-y+1/4,-x+1/4,-z+3/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z', '-y-1/4,-x-3/4,z-1/4', 'x-1/2,-y,z-1/2', 'y-1/4,x-1/4,z-3/4', 'x+1/2,y+1/2,z+1/2', '-y+3/4,x+5/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+3/4,-x+3/4,z+5/4', 'x+1/2,-y+1/2,-z+1/2', 'y+3/4,x+5/4,-z+3/4', '-x+1,y+1/2,-z+1', '-y+3/4,-x+3/4,-z+5/4', '-x+1/2,-y+1/2,-z+1/2', 'y+1/4,-x-1/4,-z+1/4', 'x,y+1/2,-z', '-y+1/4,x+1/4,-z-1/4', '-x+1/2,y+1/2,z+1/2', '-y+1/4,-x-1/4,z+1/4', 'x,-y+1/2,z', 'y+1/4,x+1/4,z-1/4'], 'universal_h_m': 'I41/amd:2'}, {'hall': ' I 4bw 2aw -1bw', 'hermann_mauguin': 'I41/acd', 'hermann_mauguin_u': 'I4_1/acd', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x+1/2,-y,-z+1/4', 'y,x,-z+1/2', '-x,y+1/2,-z+3/4', '-y+1/2,-x+1/2,-z', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', '-x-1/2,y+1/2,z', '-y,-x+1/2,z-1/4', 'x,-y,z-1/2', 'y-1/2,x,z+1/4'], 'number': 142, 'point_group': '4/mmm', 'schoenflies': 'D4h^20', 'short_h_m': 'I4_1/acd', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x+1/2,-y,-z+1/4', 'y,x,-z+1/2', '-x,y+1/2,-z+3/4', '-y+1/2,-x+1/2,-z', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', '-x-1/2,y+1/2,z', '-y,-x+1/2,z-1/4', 'x,-y,z-1/2', 'y-1/2,x,z+1/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', 'x+1,-y+1/2,-z+3/4', 'y+1/2,x+1/2,-z+1', '-x+1/2,y+1,-z+5/4', '-y+1,-x+1,-z+1/2', '-x+1/2,-y+1,-z+3/4', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/4', '-y,x+1,-z', '-x,y+1,z+1/2', '-y+1/2,-x+1,z+1/4', 'x+1/2,-y+1/2,z', 'y,x+1/2,z+3/4'], 'universal_h_m': 'I41/acd:1'}, {'hall': '-I 4bd 2c', 'hermann_mauguin': 'I41/acd', 'hermann_mauguin_u': 'I4_1/acd', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z-1/2', '-y-1/4,-x-3/4,z-3/4', 'x-1/2,-y,z', 'y-1/4,x-1/4,z-1/4'], 'number': 142, 'point_group': '4/mmm', 'schoenflies': 'D4h^20', 'short_h_m': 'I4_1/acd', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z-1/2', '-y-1/4,-x-3/4,z-3/4', 'x-1/2,-y,z', 'y-1/4,x-1/4,z-1/4', 'x+1/2,y+1/2,z+1/2', '-y+3/4,x+5/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+3/4,-x+3/4,z+5/4', 'x+1/2,-y+1/2,-z+1', 'y+3/4,x+5/4,-z+5/4', '-x+1,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', '-x+1/2,-y+1/2,-z+1/2', 'y+1/4,-x-1/4,-z+1/4', 'x,y+1/2,-z', '-y+1/4,x+1/4,-z-1/4', '-x+1/2,y+1/2,z', '-y+1/4,-x-1/4,z-1/4', 'x,-y+1/2,z+1/2', 'y+1/4,x+1/4,z+1/4'], 'universal_h_m': 'I41/acd:2'}, {'hall': ' P 3', 'hermann_mauguin': 'P3', 'hermann_mauguin_u': 'P3', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z'], 'number': 143, 'point_group': '3', 'schoenflies': 'C3^1', 'short_h_m': 'P3', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z'], 'universal_h_m': 'P3'}, {'hall': ' P 31', 'hermann_mauguin': 'P31', 'hermann_mauguin_u': 'P3_1', 'ncsym': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3'], 'number': 144, 'point_group': '3', 'schoenflies': 'C3^2', 'short_h_m': 'P3_1', 'symops': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3'], 'universal_h_m': 'P31'}, {'hall': ' P 32', 'hermann_mauguin': 'P32', 'hermann_mauguin_u': 'P3_2', 'ncsym': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3'], 'number': 145, 'point_group': '3', 'schoenflies': 'C3^3', 'short_h_m': 'P3_2', 'symops': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3'], 'universal_h_m': 'P32'}, {'hall': ' R 3', 'hermann_mauguin': 'R3', 'hermann_mauguin_u': 'R3', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z'], 'number': 146, 'point_group': '3', 'schoenflies': 'C3^4', 'short_h_m': 'R3', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3'], 'universal_h_m': 'R3:H'}, {'hall': ' P 3*', 'hermann_mauguin': 'R3', 'hermann_mauguin_u': 'R3', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x'], 'number': 146, 'point_group': '3', 'schoenflies': 'C3^4', 'short_h_m': 'R3', 'symops': ['x,y,z', 'z,x,y', 'y,z,x'], 'universal_h_m': 'R3:R'}, {'hall': '-P 3', 'hermann_mauguin': 'P-3', 'hermann_mauguin_u': 'P-3', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z'], 'number': 147, 'point_group': '-3', 'schoenflies': 'C3i^1', 'short_h_m': 'P-3', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z'], 'universal_h_m': 'P-3'}, {'hall': '-R 3', 'hermann_mauguin': 'R-3', 'hermann_mauguin_u': 'R-3', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z'], 'number': 148, 'point_group': '-3', 'schoenflies': 'C3i^2', 'short_h_m': 'R-3', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', '-x+2/3,-y+1/3,-z+1/3', 'y+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,x+1/3,-z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', '-x+1/3,-y+2/3,-z+2/3', 'y+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,x+2/3,-z+2/3'], 'universal_h_m': 'R-3:H'}, {'hall': '-P 3*', 'hermann_mauguin': 'R-3', 'hermann_mauguin_u': 'R-3', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x'], 'number': 148, 'point_group': '-3', 'schoenflies': 'C3i^2', 'short_h_m': 'R-3', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x'], 'universal_h_m': 'R-3:R'}, {'hall': ' P 3 2', 'hermann_mauguin': 'P312', 'hermann_mauguin_u': 'P312', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z', 'x,x-y,-z', '-x+y,y,-z'], 'number': 149, 'point_group': '32', 'schoenflies': 'D3^1', 'short_h_m': 'P32', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z', 'x,x-y,-z', '-x+y,y,-z'], 'universal_h_m': 'P312'}, {'hall': ' P 3 2"', 'hermann_mauguin': 'P321', 'hermann_mauguin_u': 'P321', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z'], 'number': 150, 'point_group': '32', 'schoenflies': 'D3^2', 'short_h_m': 'P32', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z'], 'universal_h_m': 'P321'}, {'hall': ' P 31 2 (0 0 4)', 'hermann_mauguin': 'P3112', 'hermann_mauguin_u': 'P3_112', 'ncsym': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3', '-y,-x,-z+2/3', 'x,x-y,-z', '-x+y,y,-z+1/3'], 'number': 151, 'point_group': '32', 'schoenflies': 'D3^3', 'short_h_m': 'P3_12', 'symops': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3', '-y,-x,-z+2/3', 'x,x-y,-z', '-x+y,y,-z+1/3'], 'universal_h_m': 'P3112'}, {'hall': ' P 31 2"', 'hermann_mauguin': 'P3121', 'hermann_mauguin_u': 'P3_121', 'ncsym': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3', 'y,x,-z', '-x,-x+y,-z+1/3', 'x-y,-y,-z+2/3'], 'number': 152, 'point_group': '32', 'schoenflies': 'D3^4', 'short_h_m': 'P3_12', 'symops': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3', 'y,x,-z', '-x,-x+y,-z+1/3', 'x-y,-y,-z+2/3'], 'universal_h_m': 'P3121'}, {'hall': ' P 32 2 (0 0 2)', 'hermann_mauguin': 'P3212', 'hermann_mauguin_u': 'P3_212', 'ncsym': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3', '-y,-x,-z+1/3', 'x,x-y,-z', '-x+y,y,-z+2/3'], 'number': 153, 'point_group': '32', 'schoenflies': 'D3^5', 'short_h_m': 'P3_22', 'symops': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3', '-y,-x,-z+1/3', 'x,x-y,-z', '-x+y,y,-z+2/3'], 'universal_h_m': 'P3212'}, {'hall': ' P 32 2"', 'hermann_mauguin': 'P3221', 'hermann_mauguin_u': 'P3_221', 'ncsym': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3', 'y,x,-z', '-x,-x+y,-z+2/3', 'x-y,-y,-z+1/3'], 'number': 154, 'point_group': '32', 'schoenflies': 'D3^6', 'short_h_m': 'P3_22', 'symops': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3', 'y,x,-z', '-x,-x+y,-z+2/3', 'x-y,-y,-z+1/3'], 'universal_h_m': 'P3221'}, {'hall': ' R 3 2"', 'hermann_mauguin': 'R32', 'hermann_mauguin_u': 'R32', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z'], 'number': 155, 'point_group': '32', 'schoenflies': 'D3^7', 'short_h_m': 'R32', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', 'y+2/3,x+1/3,-z+1/3', '-x+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,-y+1/3,-z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', 'y+1/3,x+2/3,-z+2/3', '-x+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,-y+2/3,-z+2/3'], 'universal_h_m': 'R32:H'}, {'hall': ' P 3* 2', 'hermann_mauguin': 'R32', 'hermann_mauguin_u': 'R32', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', '-y,-x,-z', '-z,-y,-x', '-x,-z,-y'], 'number': 155, 'point_group': '32', 'schoenflies': 'D3^7', 'short_h_m': 'R32', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', '-y,-x,-z', '-z,-y,-x', '-x,-z,-y'], 'universal_h_m': 'R32:R'}, {'hall': ' P 3 -2"', 'hermann_mauguin': 'P3m1', 'hermann_mauguin_u': 'P3m1', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'number': 156, 'point_group': '3m', 'schoenflies': 'C3v^1', 'short_h_m': 'P3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'universal_h_m': 'P3m1'}, {'hall': ' P 3 -2', 'hermann_mauguin': 'P31m', 'hermann_mauguin_u': 'P31m', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,z', '-x,-x+y,z', 'x-y,-y,z'], 'number': 157, 'point_group': '3m', 'schoenflies': 'C3v^2', 'short_h_m': 'P3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,z', '-x,-x+y,z', 'x-y,-y,z'], 'universal_h_m': 'P31m'}, {'hall': ' P 3 -2"c', 'hermann_mauguin': 'P3c1', 'hermann_mauguin_u': 'P3c1', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z+1/2', 'x,x-y,z+1/2', '-x+y,y,z+1/2'], 'number': 158, 'point_group': '3m', 'schoenflies': 'C3v^3', 'short_h_m': 'P3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z+1/2', 'x,x-y,z+1/2', '-x+y,y,z+1/2'], 'universal_h_m': 'P3c1'}, {'hall': ' P 3 -2c', 'hermann_mauguin': 'P31c', 'hermann_mauguin_u': 'P31c', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,z+1/2', '-x,-x+y,z+1/2', 'x-y,-y,z+1/2'], 'number': 159, 'point_group': '3m', 'schoenflies': 'C3v^4', 'short_h_m': 'P3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,z+1/2', '-x,-x+y,z+1/2', 'x-y,-y,z+1/2'], 'universal_h_m': 'P31c'}, {'hall': ' R 3 -2"', 'hermann_mauguin': 'R3m', 'hermann_mauguin_u': 'R3m', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'number': 160, 'point_group': '3m', 'schoenflies': 'C3v^5', 'short_h_m': 'R3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', '-y+2/3,-x+1/3,z+1/3', 'x+2/3,x-y+1/3,z+1/3', '-x+y+2/3,y+1/3,z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', '-y+1/3,-x+2/3,z+2/3', 'x+1/3,x-y+2/3,z+2/3', '-x+y+1/3,y+2/3,z+2/3'], 'universal_h_m': 'R3m:H'}, {'hall': ' P 3* -2', 'hermann_mauguin': 'R3m', 'hermann_mauguin_u': 'R3m', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', 'y,x,z', 'z,y,x', 'x,z,y'], 'number': 160, 'point_group': '3m', 'schoenflies': 'C3v^5', 'short_h_m': 'R3m', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', 'y,x,z', 'z,y,x', 'x,z,y'], 'universal_h_m': 'R3m:R'}, {'hall': ' R 3 -2"c', 'hermann_mauguin': 'R3c', 'hermann_mauguin_u': 'R3c', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z+1/2', 'x,x-y,z+1/2', '-x+y,y,z+1/2'], 'number': 161, 'point_group': '3m', 'schoenflies': 'C3v^6', 'short_h_m': 'R3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z+1/2', 'x,x-y,z+1/2', '-x+y,y,z+1/2', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', '-y+2/3,-x+1/3,z+5/6', 'x+2/3,x-y+1/3,z+5/6', '-x+y+2/3,y+1/3,z+5/6', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', '-y+1/3,-x+2/3,z+7/6', 'x+1/3,x-y+2/3,z+7/6', '-x+y+1/3,y+2/3,z+7/6'], 'universal_h_m': 'R3c:H'}, {'hall': ' P 3* -2n', 'hermann_mauguin': 'R3c', 'hermann_mauguin_u': 'R3c', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', 'y+1/2,x+1/2,z+1/2', 'z+1/2,y+1/2,x+1/2', 'x+1/2,z+1/2,y+1/2'], 'number': 161, 'point_group': '3m', 'schoenflies': 'C3v^6', 'short_h_m': 'R3c', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', 'y+1/2,x+1/2,z+1/2', 'z+1/2,y+1/2,x+1/2', 'x+1/2,z+1/2,y+1/2'], 'universal_h_m': 'R3c:R'}, {'hall': '-P 3 2', 'hermann_mauguin': 'P-31m', 'hermann_mauguin_u': 'P-31m', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z', 'x,x-y,-z', '-x+y,y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'y,x,z', '-x,-x+y,z', 'x-y,-y,z'], 'number': 162, 'point_group': '-3m', 'schoenflies': 'D3d^1', 'short_h_m': 'P-3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z', 'x,x-y,-z', '-x+y,y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'y,x,z', '-x,-x+y,z', 'x-y,-y,z'], 'universal_h_m': 'P-31m'}, {'hall': '-P 3 2c', 'hermann_mauguin': 'P-31c', 'hermann_mauguin_u': 'P-31c', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z+1/2', 'x,x-y,-z+1/2', '-x+y,y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'y,x,z-1/2', '-x,-x+y,z-1/2', 'x-y,-y,z-1/2'], 'number': 163, 'point_group': '-3m', 'schoenflies': 'D3d^2', 'short_h_m': 'P-3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z+1/2', 'x,x-y,-z+1/2', '-x+y,y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'y,x,z-1/2', '-x,-x+y,z-1/2', 'x-y,-y,z-1/2'], 'universal_h_m': 'P-31c'}, {'hall': '-P 3 2"', 'hermann_mauguin': 'P-3m1', 'hermann_mauguin_u': 'P-3m1', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'number': 164, 'point_group': '-3m', 'schoenflies': 'D3d^3', 'short_h_m': 'P-3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'universal_h_m': 'P-3m1'}, {'hall': '-P 3 2"c', 'hermann_mauguin': 'P-3c1', 'hermann_mauguin_u': 'P-3c1', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z+1/2', '-x,-x+y,-z+1/2', 'x-y,-y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z-1/2', 'x,x-y,z-1/2', '-x+y,y,z-1/2'], 'number': 165, 'point_group': '-3m', 'schoenflies': 'D3d^4', 'short_h_m': 'P-3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z+1/2', '-x,-x+y,-z+1/2', 'x-y,-y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z-1/2', 'x,x-y,z-1/2', '-x+y,y,z-1/2'], 'universal_h_m': 'P-3c1'}, {'hall': '-R 3 2"', 'hermann_mauguin': 'R-3m', 'hermann_mauguin_u': 'R-3m', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'number': 166, 'point_group': '-3m', 'schoenflies': 'D3d^5', 'short_h_m': 'R-3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', 'y+2/3,x+1/3,-z+1/3', '-x+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,-y+1/3,-z+1/3', '-x+2/3,-y+1/3,-z+1/3', 'y+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,x+1/3,-z+1/3', '-y+2/3,-x+1/3,z+1/3', 'x+2/3,x-y+1/3,z+1/3', '-x+y+2/3,y+1/3,z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', 'y+1/3,x+2/3,-z+2/3', '-x+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,-y+2/3,-z+2/3', '-x+1/3,-y+2/3,-z+2/3', 'y+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,x+2/3,-z+2/3', '-y+1/3,-x+2/3,z+2/3', 'x+1/3,x-y+2/3,z+2/3', '-x+y+1/3,y+2/3,z+2/3'], 'universal_h_m': 'R-3m:H'}, {'hall': '-P 3* 2', 'hermann_mauguin': 'R-3m', 'hermann_mauguin_u': 'R-3m', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', '-y,-x,-z', '-z,-y,-x', '-x,-z,-y', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y,x,z', 'z,y,x', 'x,z,y'], 'number': 166, 'point_group': '-3m', 'schoenflies': 'D3d^5', 'short_h_m': 'R-3m', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', '-y,-x,-z', '-z,-y,-x', '-x,-z,-y', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y,x,z', 'z,y,x', 'x,z,y'], 'universal_h_m': 'R-3m:R'}, {'hall': '-R 3 2"c', 'hermann_mauguin': 'R-3c', 'hermann_mauguin_u': 'R-3c', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z+1/2', '-x,-x+y,-z+1/2', 'x-y,-y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z-1/2', 'x,x-y,z-1/2', '-x+y,y,z-1/2'], 'number': 167, 'point_group': '-3m', 'schoenflies': 'D3d^6', 'short_h_m': 'R-3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z+1/2', '-x,-x+y,-z+1/2', 'x-y,-y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z-1/2', 'x,x-y,z-1/2', '-x+y,y,z-1/2', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', 'y+2/3,x+1/3,-z+5/6', '-x+2/3,-x+y+1/3,-z+5/6', 'x-y+2/3,-y+1/3,-z+5/6', '-x+2/3,-y+1/3,-z+1/3', 'y+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,x+1/3,-z+1/3', '-y+2/3,-x+1/3,z-1/6', 'x+2/3,x-y+1/3,z-1/6', '-x+y+2/3,y+1/3,z-1/6', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', 'y+1/3,x+2/3,-z+7/6', '-x+1/3,-x+y+2/3,-z+7/6', 'x-y+1/3,-y+2/3,-z+7/6', '-x+1/3,-y+2/3,-z+2/3', 'y+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,x+2/3,-z+2/3', '-y+1/3,-x+2/3,z+1/6', 'x+1/3,x-y+2/3,z+1/6', '-x+y+1/3,y+2/3,z+1/6'], 'universal_h_m': 'R-3c:H'}, {'hall': '-P 3* 2n', 'hermann_mauguin': 'R-3c', 'hermann_mauguin_u': 'R-3c', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', '-y+1/2,-x+1/2,-z+1/2', '-z+1/2,-y+1/2,-x+1/2', '-x+1/2,-z+1/2,-y+1/2', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y-1/2,x-1/2,z-1/2', 'z-1/2,y-1/2,x-1/2', 'x-1/2,z-1/2,y-1/2'], 'number': 167, 'point_group': '-3m', 'schoenflies': 'D3d^6', 'short_h_m': 'R-3c', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', '-y+1/2,-x+1/2,-z+1/2', '-z+1/2,-y+1/2,-x+1/2', '-x+1/2,-z+1/2,-y+1/2', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y-1/2,x-1/2,z-1/2', 'z-1/2,y-1/2,x-1/2', 'x-1/2,z-1/2,y-1/2'], 'universal_h_m': 'R-3c:R'}, {'hall': ' P 6', 'hermann_mauguin': 'P6', 'hermann_mauguin_u': 'P6', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z'], 'number': 168, 'point_group': '6', 'schoenflies': 'C6^1', 'short_h_m': 'P6', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z'], 'universal_h_m': 'P6'}, {'hall': ' P 61', 'hermann_mauguin': 'P61', 'hermann_mauguin_u': 'P6_1', 'ncsym': ['x,y,z', 'x-y,x,z+1/6', '-y,x-y,z+1/3', '-x,-y,z+1/2', '-x+y,-x,z+2/3', 'y,-x+y,z+5/6'], 'number': 169, 'point_group': '6', 'schoenflies': 'C6^2', 'short_h_m': 'P6_1', 'symops': ['x,y,z', 'x-y,x,z+1/6', '-y,x-y,z+1/3', '-x,-y,z+1/2', '-x+y,-x,z+2/3', 'y,-x+y,z+5/6'], 'universal_h_m': 'P61'}, {'hall': ' P 65', 'hermann_mauguin': 'P65', 'hermann_mauguin_u': 'P6_5', 'ncsym': ['x,y,z', 'x-y,x,z+5/6', '-y,x-y,z+2/3', '-x,-y,z+1/2', '-x+y,-x,z+1/3', 'y,-x+y,z+1/6'], 'number': 170, 'point_group': '6', 'schoenflies': 'C6^3', 'short_h_m': 'P6_5', 'symops': ['x,y,z', 'x-y,x,z+5/6', '-y,x-y,z+2/3', '-x,-y,z+1/2', '-x+y,-x,z+1/3', 'y,-x+y,z+1/6'], 'universal_h_m': 'P65'}, {'hall': ' P 62', 'hermann_mauguin': 'P62', 'hermann_mauguin_u': 'P6_2', 'ncsym': ['x,y,z', 'x-y,x,z+1/3', '-y,x-y,z+2/3', '-x,-y,z', '-x+y,-x,z+1/3', 'y,-x+y,z+2/3'], 'number': 171, 'point_group': '6', 'schoenflies': 'C6^4', 'short_h_m': 'P6_2', 'symops': ['x,y,z', 'x-y,x,z+1/3', '-y,x-y,z+2/3', '-x,-y,z', '-x+y,-x,z+1/3', 'y,-x+y,z+2/3'], 'universal_h_m': 'P62'}, {'hall': ' P 64', 'hermann_mauguin': 'P64', 'hermann_mauguin_u': 'P6_4', 'ncsym': ['x,y,z', 'x-y,x,z+2/3', '-y,x-y,z+1/3', '-x,-y,z', '-x+y,-x,z+2/3', 'y,-x+y,z+1/3'], 'number': 172, 'point_group': '6', 'schoenflies': 'C6^5', 'short_h_m': 'P6_4', 'symops': ['x,y,z', 'x-y,x,z+2/3', '-y,x-y,z+1/3', '-x,-y,z', '-x+y,-x,z+2/3', 'y,-x+y,z+1/3'], 'universal_h_m': 'P64'}, {'hall': ' P 6c', 'hermann_mauguin': 'P63', 'hermann_mauguin_u': 'P6_3', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2'], 'number': 173, 'point_group': '6', 'schoenflies': 'C6^6', 'short_h_m': 'P6_3', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2'], 'universal_h_m': 'P63'}, {'hall': ' P -6', 'hermann_mauguin': 'P-6', 'hermann_mauguin_u': 'P-6', 'ncsym': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z'], 'number': 174, 'point_group': '-6', 'schoenflies': 'C3h^1', 'short_h_m': 'P-6', 'symops': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z'], 'universal_h_m': 'P-6'}, {'hall': '-P 6', 'hermann_mauguin': 'P6/m', 'hermann_mauguin_u': 'P6/m', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z'], 'number': 175, 'point_group': '6/m', 'schoenflies': 'C6h^1', 'short_h_m': 'P6/m', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z'], 'universal_h_m': 'P6/m'}, {'hall': '-P 6c', 'hermann_mauguin': 'P63/m', 'hermann_mauguin_u': 'P6_3/m', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2'], 'number': 176, 'point_group': '6/m', 'schoenflies': 'C6h^2', 'short_h_m': 'P6_3/m', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2'], 'universal_h_m': 'P63/m'}, {'hall': ' P 6 2', 'hermann_mauguin': 'P622', 'hermann_mauguin_u': 'P622', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z'], 'number': 177, 'point_group': '622', 'schoenflies': 'D6^1', 'short_h_m': 'P622', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z'], 'universal_h_m': 'P622'}, {'hall': ' P 61 2 (0 0 5)', 'hermann_mauguin': 'P6122', 'hermann_mauguin_u': 'P6_122', 'ncsym': ['x,y,z', 'x-y,x,z+1/6', '-y,x-y,z+1/3', '-x,-y,z+1/2', '-x+y,-x,z+2/3', 'y,-x+y,z+5/6', '-y,-x,-z+5/6', 'x-y,-y,-z', 'x,x-y,-z+1/6', 'y,x,-z+1/3', '-x+y,y,-z+1/2', '-x,-x+y,-z+2/3'], 'number': 178, 'point_group': '622', 'schoenflies': 'D6^2', 'short_h_m': 'P6_122', 'symops': ['x,y,z', 'x-y,x,z+1/6', '-y,x-y,z+1/3', '-x,-y,z+1/2', '-x+y,-x,z+2/3', 'y,-x+y,z+5/6', '-y,-x,-z+5/6', 'x-y,-y,-z', 'x,x-y,-z+1/6', 'y,x,-z+1/3', '-x+y,y,-z+1/2', '-x,-x+y,-z+2/3'], 'universal_h_m': 'P6122'}, {'hall': ' P 65 2 (0 0 1)', 'hermann_mauguin': 'P6522', 'hermann_mauguin_u': 'P6_522', 'ncsym': ['x,y,z', 'x-y,x,z+5/6', '-y,x-y,z+2/3', '-x,-y,z+1/2', '-x+y,-x,z+1/3', 'y,-x+y,z+1/6', '-y,-x,-z+1/6', 'x-y,-y,-z', 'x,x-y,-z+5/6', 'y,x,-z+2/3', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/3'], 'number': 179, 'point_group': '622', 'schoenflies': 'D6^3', 'short_h_m': 'P6_522', 'symops': ['x,y,z', 'x-y,x,z+5/6', '-y,x-y,z+2/3', '-x,-y,z+1/2', '-x+y,-x,z+1/3', 'y,-x+y,z+1/6', '-y,-x,-z+1/6', 'x-y,-y,-z', 'x,x-y,-z+5/6', 'y,x,-z+2/3', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/3'], 'universal_h_m': 'P6522'}, {'hall': ' P 62 2 (0 0 4)', 'hermann_mauguin': 'P6222', 'hermann_mauguin_u': 'P6_222', 'ncsym': ['x,y,z', 'x-y,x,z+1/3', '-y,x-y,z+2/3', '-x,-y,z', '-x+y,-x,z+1/3', 'y,-x+y,z+2/3', '-y,-x,-z+2/3', 'x-y,-y,-z', 'x,x-y,-z+1/3', 'y,x,-z+2/3', '-x+y,y,-z', '-x,-x+y,-z+1/3'], 'number': 180, 'point_group': '622', 'schoenflies': 'D6^4', 'short_h_m': 'P6_222', 'symops': ['x,y,z', 'x-y,x,z+1/3', '-y,x-y,z+2/3', '-x,-y,z', '-x+y,-x,z+1/3', 'y,-x+y,z+2/3', '-y,-x,-z+2/3', 'x-y,-y,-z', 'x,x-y,-z+1/3', 'y,x,-z+2/3', '-x+y,y,-z', '-x,-x+y,-z+1/3'], 'universal_h_m': 'P6222'}, {'hall': ' P 64 2 (0 0 2)', 'hermann_mauguin': 'P6422', 'hermann_mauguin_u': 'P6_422', 'ncsym': ['x,y,z', 'x-y,x,z+2/3', '-y,x-y,z+1/3', '-x,-y,z', '-x+y,-x,z+2/3', 'y,-x+y,z+1/3', '-y,-x,-z+1/3', 'x-y,-y,-z', 'x,x-y,-z+2/3', 'y,x,-z+1/3', '-x+y,y,-z', '-x,-x+y,-z+2/3'], 'number': 181, 'point_group': '622', 'schoenflies': 'D6^5', 'short_h_m': 'P6_422', 'symops': ['x,y,z', 'x-y,x,z+2/3', '-y,x-y,z+1/3', '-x,-y,z', '-x+y,-x,z+2/3', 'y,-x+y,z+1/3', '-y,-x,-z+1/3', 'x-y,-y,-z', 'x,x-y,-z+2/3', 'y,x,-z+1/3', '-x+y,y,-z', '-x,-x+y,-z+2/3'], 'universal_h_m': 'P6422'}, {'hall': ' P 6c 2c', 'hermann_mauguin': 'P6322', 'hermann_mauguin_u': 'P6_322', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z'], 'number': 182, 'point_group': '622', 'schoenflies': 'D6^6', 'short_h_m': 'P6_322', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z'], 'universal_h_m': 'P6322'}, {'hall': ' P 6 -2', 'hermann_mauguin': 'P6mm', 'hermann_mauguin_u': 'P6mm', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'number': 183, 'point_group': '6mm', 'schoenflies': 'C6v^1', 'short_h_m': 'P6mm', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'universal_h_m': 'P6mm'}, {'hall': ' P 6 -2c', 'hermann_mauguin': 'P6cc', 'hermann_mauguin_u': 'P6cc', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2'], 'number': 184, 'point_group': '6mm', 'schoenflies': 'C6v^2', 'short_h_m': 'P6cc', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2'], 'universal_h_m': 'P6cc'}, {'hall': ' P 6c -2', 'hermann_mauguin': 'P63cm', 'hermann_mauguin_u': 'P6_3cm', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', 'y,x,z', '-x+y,y,z+1/2', '-x,-x+y,z', '-y,-x,z+1/2', 'x-y,-y,z', 'x,x-y,z+1/2'], 'number': 185, 'point_group': '6mm', 'schoenflies': 'C6v^3', 'short_h_m': 'P6_3cm', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', 'y,x,z', '-x+y,y,z+1/2', '-x,-x+y,z', '-y,-x,z+1/2', 'x-y,-y,z', 'x,x-y,z+1/2'], 'universal_h_m': 'P63cm'}, {'hall': ' P 6c -2c', 'hermann_mauguin': 'P63mc', 'hermann_mauguin_u': 'P6_3mc', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', 'y,x,z+1/2', '-x+y,y,z', '-x,-x+y,z+1/2', '-y,-x,z', 'x-y,-y,z+1/2', 'x,x-y,z'], 'number': 186, 'point_group': '6mm', 'schoenflies': 'C6v^4', 'short_h_m': 'P6_3mc', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', 'y,x,z+1/2', '-x+y,y,z', '-x,-x+y,z+1/2', '-y,-x,z', 'x-y,-y,z+1/2', 'x,x-y,z'], 'universal_h_m': 'P63mc'}, {'hall': ' P -6 2', 'hermann_mauguin': 'P-6m2', 'hermann_mauguin_u': 'P-6m2', 'ncsym': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z', '-y,-x,-z', '-x+y,y,z', 'x,x-y,-z', '-y,-x,z', '-x+y,y,-z', 'x,x-y,z'], 'number': 187, 'point_group': '-6m2', 'schoenflies': 'D3h^1', 'short_h_m': 'P-6m2', 'symops': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z', '-y,-x,-z', '-x+y,y,z', 'x,x-y,-z', '-y,-x,z', '-x+y,y,-z', 'x,x-y,z'], 'universal_h_m': 'P-6m2'}, {'hall': ' P -6c 2', 'hermann_mauguin': 'P-6c2', 'hermann_mauguin_u': 'P-6c2', 'ncsym': ['x,y,z', '-x+y,-x,-z+1/2', '-y,x-y,z', 'x,y,-z+1/2', '-x+y,-x,z', '-y,x-y,-z+1/2', '-y,-x,-z', '-x+y,y,z+1/2', 'x,x-y,-z', '-y,-x,z+1/2', '-x+y,y,-z', 'x,x-y,z+1/2'], 'number': 188, 'point_group': '-6m2', 'schoenflies': 'D3h^2', 'short_h_m': 'P-6c2', 'symops': ['x,y,z', '-x+y,-x,-z+1/2', '-y,x-y,z', 'x,y,-z+1/2', '-x+y,-x,z', '-y,x-y,-z+1/2', '-y,-x,-z', '-x+y,y,z+1/2', 'x,x-y,-z', '-y,-x,z+1/2', '-x+y,y,-z', 'x,x-y,z+1/2'], 'universal_h_m': 'P-6c2'}, {'hall': ' P -6 -2', 'hermann_mauguin': 'P-62m', 'hermann_mauguin_u': 'P-62m', 'ncsym': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z', 'y,x,z', 'x-y,-y,-z', '-x,-x+y,z', 'y,x,-z', 'x-y,-y,z', '-x,-x+y,-z'], 'number': 189, 'point_group': '-6m2', 'schoenflies': 'D3h^3', 'short_h_m': 'P-62m', 'symops': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z', 'y,x,z', 'x-y,-y,-z', '-x,-x+y,z', 'y,x,-z', 'x-y,-y,z', '-x,-x+y,-z'], 'universal_h_m': 'P-62m'}, {'hall': ' P -6c -2c', 'hermann_mauguin': 'P-62c', 'hermann_mauguin_u': 'P-62c', 'ncsym': ['x,y,z', '-x+y,-x,-z+1/2', '-y,x-y,z', 'x,y,-z+1/2', '-x+y,-x,z', '-y,x-y,-z+1/2', 'y,x,z+1/2', 'x-y,-y,-z', '-x,-x+y,z+1/2', 'y,x,-z', 'x-y,-y,z+1/2', '-x,-x+y,-z'], 'number': 190, 'point_group': '-6m2', 'schoenflies': 'D3h^4', 'short_h_m': 'P-62c', 'symops': ['x,y,z', '-x+y,-x,-z+1/2', '-y,x-y,z', 'x,y,-z+1/2', '-x+y,-x,z', '-y,x-y,-z+1/2', 'y,x,z+1/2', 'x-y,-y,-z', '-x,-x+y,z+1/2', 'y,x,-z', 'x-y,-y,z+1/2', '-x,-x+y,-z'], 'universal_h_m': 'P-62c'}, {'hall': '-P 6 2', 'hermann_mauguin': 'P6/mmm', 'hermann_mauguin_u': 'P6/mmm', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'number': 191, 'point_group': '6/mmm', 'schoenflies': 'D6h^1', 'short_h_m': 'P6/mmm', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'universal_h_m': 'P6/mmm'}, {'hall': '-P 6 2c', 'hermann_mauguin': 'P6/mcc', 'hermann_mauguin_u': 'P6/mcc', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z-1/2', '-x+y,y,z-1/2', '-x,-x+y,z-1/2', '-y,-x,z-1/2', 'x-y,-y,z-1/2', 'x,x-y,z-1/2'], 'number': 192, 'point_group': '6/mmm', 'schoenflies': 'D6h^2', 'short_h_m': 'P6/mcc', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z-1/2', '-x+y,y,z-1/2', '-x,-x+y,z-1/2', '-y,-x,z-1/2', 'x-y,-y,z-1/2', 'x,x-y,z-1/2'], 'universal_h_m': 'P6/mcc'}, {'hall': '-P 6c 2', 'hermann_mauguin': 'P63/mcm', 'hermann_mauguin_u': 'P6_3/mcm', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z', 'x-y,-y,-z+1/2', 'x,x-y,-z', 'y,x,-z+1/2', '-x+y,y,-z', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2', 'y,x,z', '-x+y,y,z-1/2', '-x,-x+y,z', '-y,-x,z-1/2', 'x-y,-y,z', 'x,x-y,z-1/2'], 'number': 193, 'point_group': '6/mmm', 'schoenflies': 'D6h^3', 'short_h_m': 'P6_3/mcm', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z', 'x-y,-y,-z+1/2', 'x,x-y,-z', 'y,x,-z+1/2', '-x+y,y,-z', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2', 'y,x,z', '-x+y,y,z-1/2', '-x,-x+y,z', '-y,-x,z-1/2', 'x-y,-y,z', 'x,x-y,z-1/2'], 'universal_h_m': 'P63/mcm'}, {'hall': '-P 6c 2c', 'hermann_mauguin': 'P63/mmc', 'hermann_mauguin_u': 'P6_3/mmc', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2', 'y,x,z-1/2', '-x+y,y,z', '-x,-x+y,z-1/2', '-y,-x,z', 'x-y,-y,z-1/2', 'x,x-y,z'], 'number': 194, 'point_group': '6/mmm', 'schoenflies': 'D6h^4', 'short_h_m': 'P6_3/mmc', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2', 'y,x,z-1/2', '-x+y,y,z', '-x,-x+y,z-1/2', '-y,-x,z', 'x-y,-y,z-1/2', 'x,x-y,z'], 'universal_h_m': 'P63/mmc'}, {'hall': ' P 2 2 3', 'hermann_mauguin': 'P23', 'hermann_mauguin_u': 'P23', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x'], 'number': 195, 'point_group': '23', 'schoenflies': 'T^1', 'short_h_m': 'P23', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x'], 'universal_h_m': 'P23'}, {'hall': ' F 2 2 3', 'hermann_mauguin': 'F23', 'hermann_mauguin_u': 'F23', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x'], 'number': 196, 'point_group': '23', 'schoenflies': 'T^2', 'short_h_m': 'F23', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'z,-x+1/2,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-y,-z+1/2,x+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', 'z+1/2,x,y+1/2', '-z+1/2,-x,y+1/2', 'z+1/2,-x,-y+1/2', '-z+1/2,x,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z,x+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', 'z+1/2,x+1/2,y', '-z+1/2,-x+1/2,y', 'z+1/2,-x+1/2,-y', '-z+1/2,x+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,-x', '-y+1/2,-z+1/2,x'], 'universal_h_m': 'F23'}, {'hall': ' I 2 2 3', 'hermann_mauguin': 'I23', 'hermann_mauguin_u': 'I23', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x'], 'number': 197, 'point_group': '23', 'schoenflies': 'T^3', 'short_h_m': 'I23', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', 'z+1/2,x+1/2,y+1/2', '-z+1/2,-x+1/2,y+1/2', 'z+1/2,-x+1/2,-y+1/2', '-z+1/2,x+1/2,-y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,-x+1/2', '-y+1/2,-z+1/2,x+1/2'], 'universal_h_m': 'I23'}, {'hall': ' P 2ac 2ab 3', 'hermann_mauguin': 'P213', 'hermann_mauguin_u': 'P2_13', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', 'z,x,y', '-z+1/2,-x,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x+1/2,-y+1/2', 'y,z,x', 'y+1/2,-z+1/2,-x', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2'], 'number': 198, 'point_group': '23', 'schoenflies': 'T^4', 'short_h_m': 'P2_13', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', 'z,x,y', '-z+1/2,-x,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x+1/2,-y+1/2', 'y,z,x', 'y+1/2,-z+1/2,-x', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2'], 'universal_h_m': 'P213'}, {'hall': ' I 2b 2c 3', 'hermann_mauguin': 'I213', 'hermann_mauguin_u': 'I2_13', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x,y', '-z,-x+1/2,y', 'z,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z,x', 'y,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2'], 'number': 199, 'point_group': '23', 'schoenflies': 'T^5', 'short_h_m': 'I2_13', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x,y', '-z,-x+1/2,y', 'z,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z,x', 'y,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1,-z+1', 'z+1/2,x+1/2,y+1/2', '-z+1/2,-x+1,y+1/2', 'z+1/2,-x+1/2,-y+1', '-z+1/2,x+1,-y+1', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1', '-y+1/2,z+1,-x+1', '-y+1,-z+1/2,x+1'], 'universal_h_m': 'I213'}, {'hall': '-P 2 2 3', 'hermann_mauguin': 'Pm-3', 'hermann_mauguin_u': 'Pm-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x'], 'number': 200, 'point_group': 'm-3', 'schoenflies': 'Th^1', 'short_h_m': 'Pm-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x'], 'universal_h_m': 'Pm-3'}, {'hall': ' P 2 2 3 -1n', 'hermann_mauguin': 'Pn-3', 'hermann_mauguin_u': 'Pn-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2'], 'number': 201, 'point_group': 'm-3', 'schoenflies': 'Th^2', 'short_h_m': 'Pn-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2'], 'universal_h_m': 'Pn-3:1'}, {'hall': '-P 2ab 2bc 3', 'hermann_mauguin': 'Pn-3', 'hermann_mauguin_u': 'Pn-3', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y,z-1/2', '-z,-x,-y', 'z-1/2,x-1/2,-y', '-z,x-1/2,y-1/2', 'z-1/2,-x,y-1/2', '-y,-z,-x', '-y,z-1/2,x-1/2', 'y-1/2,-z,x-1/2', 'y-1/2,z-1/2,-x'], 'number': 201, 'point_group': 'm-3', 'schoenflies': 'Th^2', 'short_h_m': 'Pn-3', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y,z-1/2', '-z,-x,-y', 'z-1/2,x-1/2,-y', '-z,x-1/2,y-1/2', 'z-1/2,-x,y-1/2', '-y,-z,-x', '-y,z-1/2,x-1/2', 'y-1/2,-z,x-1/2', 'y-1/2,z-1/2,-x'], 'universal_h_m': 'Pn-3:2'}, {'hall': '-F 2 2 3', 'hermann_mauguin': 'Fm-3', 'hermann_mauguin_u': 'Fm-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x'], 'number': 202, 'point_group': 'm-3', 'schoenflies': 'Th^3', 'short_h_m': 'Fm-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'z,-x+1/2,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-y,-z+1/2,x+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', '-z,-x+1/2,-y+1/2', 'z,x+1/2,-y+1/2', '-z,x+1/2,y+1/2', 'z,-x+1/2,y+1/2', '-y,-z+1/2,-x+1/2', '-y,z+1/2,x+1/2', 'y,-z+1/2,x+1/2', 'y,z+1/2,-x+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', 'z+1/2,x,y+1/2', '-z+1/2,-x,y+1/2', 'z+1/2,-x,-y+1/2', '-z+1/2,x,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z,x+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', '-z+1/2,-x,-y+1/2', 'z+1/2,x,-y+1/2', '-z+1/2,x,y+1/2', 'z+1/2,-x,y+1/2', '-y+1/2,-z,-x+1/2', '-y+1/2,z,x+1/2', 'y+1/2,-z,x+1/2', 'y+1/2,z,-x+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', 'z+1/2,x+1/2,y', '-z+1/2,-x+1/2,y', 'z+1/2,-x+1/2,-y', '-z+1/2,x+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,-x', '-y+1/2,-z+1/2,x', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', '-z+1/2,-x+1/2,-y', 'z+1/2,x+1/2,-y', '-z+1/2,x+1/2,y', 'z+1/2,-x+1/2,y', '-y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,x', 'y+1/2,-z+1/2,x', 'y+1/2,z+1/2,-x'], 'universal_h_m': 'Fm-3'}, {'hall': ' F 2 2 3 -1d', 'hermann_mauguin': 'Fd-3', 'hermann_mauguin_u': 'Fd-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/4,-y+1/4,-z+1/4', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', 'x+1/4,-y+1/4,z+1/4', '-z+1/4,-x+1/4,-y+1/4', 'z+1/4,x+1/4,-y+1/4', '-z+1/4,x+1/4,y+1/4', 'z+1/4,-x+1/4,y+1/4', '-y+1/4,-z+1/4,-x+1/4', '-y+1/4,z+1/4,x+1/4', 'y+1/4,-z+1/4,x+1/4', 'y+1/4,z+1/4,-x+1/4'], 'number': 203, 'point_group': 'm-3', 'schoenflies': 'Th^4', 'short_h_m': 'Fd-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/4,-y+1/4,-z+1/4', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', 'x+1/4,-y+1/4,z+1/4', '-z+1/4,-x+1/4,-y+1/4', 'z+1/4,x+1/4,-y+1/4', '-z+1/4,x+1/4,y+1/4', 'z+1/4,-x+1/4,y+1/4', '-y+1/4,-z+1/4,-x+1/4', '-y+1/4,z+1/4,x+1/4', 'y+1/4,-z+1/4,x+1/4', 'y+1/4,z+1/4,-x+1/4', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'z,-x+1/2,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-y,-z+1/2,x+1/2', '-x+1/4,-y+3/4,-z+3/4', 'x+1/4,y+3/4,-z+3/4', '-x+1/4,y+3/4,z+3/4', 'x+1/4,-y+3/4,z+3/4', '-z+1/4,-x+3/4,-y+3/4', 'z+1/4,x+3/4,-y+3/4', '-z+1/4,x+3/4,y+3/4', 'z+1/4,-x+3/4,y+3/4', '-y+1/4,-z+3/4,-x+3/4', '-y+1/4,z+3/4,x+3/4', 'y+1/4,-z+3/4,x+3/4', 'y+1/4,z+3/4,-x+3/4', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', 'z+1/2,x,y+1/2', '-z+1/2,-x,y+1/2', 'z+1/2,-x,-y+1/2', '-z+1/2,x,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z,x+1/2', '-x+3/4,-y+1/4,-z+3/4', 'x+3/4,y+1/4,-z+3/4', '-x+3/4,y+1/4,z+3/4', 'x+3/4,-y+1/4,z+3/4', '-z+3/4,-x+1/4,-y+3/4', 'z+3/4,x+1/4,-y+3/4', '-z+3/4,x+1/4,y+3/4', 'z+3/4,-x+1/4,y+3/4', '-y+3/4,-z+1/4,-x+3/4', '-y+3/4,z+1/4,x+3/4', 'y+3/4,-z+1/4,x+3/4', 'y+3/4,z+1/4,-x+3/4', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', 'z+1/2,x+1/2,y', '-z+1/2,-x+1/2,y', 'z+1/2,-x+1/2,-y', '-z+1/2,x+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,-x', '-y+1/2,-z+1/2,x', '-x+3/4,-y+3/4,-z+1/4', 'x+3/4,y+3/4,-z+1/4', '-x+3/4,y+3/4,z+1/4', 'x+3/4,-y+3/4,z+1/4', '-z+3/4,-x+3/4,-y+1/4', 'z+3/4,x+3/4,-y+1/4', '-z+3/4,x+3/4,y+1/4', 'z+3/4,-x+3/4,y+1/4', '-y+3/4,-z+3/4,-x+1/4', '-y+3/4,z+3/4,x+1/4', 'y+3/4,-z+3/4,x+1/4', 'y+3/4,z+3/4,-x+1/4'], 'universal_h_m': 'Fd-3:1'}, {'hall': '-F 2uv 2vw 3', 'hermann_mauguin': 'Fd-3', 'hermann_mauguin_u': 'Fd-3', 'ncsym': ['x,y,z', '-x+1/4,-y+1/4,z', 'x,-y+1/4,-z+1/4', '-x+1/4,y,-z+1/4', 'z,x,y', '-z+1/4,-x+1/4,y', 'z,-x+1/4,-y+1/4', '-z+1/4,x,-y+1/4', 'y,z,x', 'y,-z+1/4,-x+1/4', '-y+1/4,z,-x+1/4', '-y+1/4,-z+1/4,x', '-x,-y,-z', 'x-1/4,y-1/4,-z', '-x,y-1/4,z-1/4', 'x-1/4,-y,z-1/4', '-z,-x,-y', 'z-1/4,x-1/4,-y', '-z,x-1/4,y-1/4', 'z-1/4,-x,y-1/4', '-y,-z,-x', '-y,z-1/4,x-1/4', 'y-1/4,-z,x-1/4', 'y-1/4,z-1/4,-x'], 'number': 203, 'point_group': 'm-3', 'schoenflies': 'Th^4', 'short_h_m': 'Fd-3', 'symops': ['x,y,z', '-x+1/4,-y+1/4,z', 'x,-y+1/4,-z+1/4', '-x+1/4,y,-z+1/4', 'z,x,y', '-z+1/4,-x+1/4,y', 'z,-x+1/4,-y+1/4', '-z+1/4,x,-y+1/4', 'y,z,x', 'y,-z+1/4,-x+1/4', '-y+1/4,z,-x+1/4', '-y+1/4,-z+1/4,x', '-x,-y,-z', 'x-1/4,y-1/4,-z', '-x,y-1/4,z-1/4', 'x-1/4,-y,z-1/4', '-z,-x,-y', 'z-1/4,x-1/4,-y', '-z,x-1/4,y-1/4', 'z-1/4,-x,y-1/4', '-y,-z,-x', '-y,z-1/4,x-1/4', 'y-1/4,-z,x-1/4', 'y-1/4,z-1/4,-x', 'x,y+1/2,z+1/2', '-x+1/4,-y+3/4,z+1/2', 'x,-y+3/4,-z+3/4', '-x+1/4,y+1/2,-z+3/4', 'z,x+1/2,y+1/2', '-z+1/4,-x+3/4,y+1/2', 'z,-x+3/4,-y+3/4', '-z+1/4,x+1/2,-y+3/4', 'y,z+1/2,x+1/2', 'y,-z+3/4,-x+3/4', '-y+1/4,z+1/2,-x+3/4', '-y+1/4,-z+3/4,x+1/2', '-x,-y+1/2,-z+1/2', 'x-1/4,y+1/4,-z+1/2', '-x,y+1/4,z+1/4', 'x-1/4,-y+1/2,z+1/4', '-z,-x+1/2,-y+1/2', 'z-1/4,x+1/4,-y+1/2', '-z,x+1/4,y+1/4', 'z-1/4,-x+1/2,y+1/4', '-y,-z+1/2,-x+1/2', '-y,z+1/4,x+1/4', 'y-1/4,-z+1/2,x+1/4', 'y-1/4,z+1/4,-x+1/2', 'x+1/2,y,z+1/2', '-x+3/4,-y+1/4,z+1/2', 'x+1/2,-y+1/4,-z+3/4', '-x+3/4,y,-z+3/4', 'z+1/2,x,y+1/2', '-z+3/4,-x+1/4,y+1/2', 'z+1/2,-x+1/4,-y+3/4', '-z+3/4,x,-y+3/4', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/4,-x+3/4', '-y+3/4,z,-x+3/4', '-y+3/4,-z+1/4,x+1/2', '-x+1/2,-y,-z+1/2', 'x+1/4,y-1/4,-z+1/2', '-x+1/2,y-1/4,z+1/4', 'x+1/4,-y,z+1/4', '-z+1/2,-x,-y+1/2', 'z+1/4,x-1/4,-y+1/2', '-z+1/2,x-1/4,y+1/4', 'z+1/4,-x,y+1/4', '-y+1/2,-z,-x+1/2', '-y+1/2,z-1/4,x+1/4', 'y+1/4,-z,x+1/4', 'y+1/4,z-1/4,-x+1/2', 'x+1/2,y+1/2,z', '-x+3/4,-y+3/4,z', 'x+1/2,-y+3/4,-z+1/4', '-x+3/4,y+1/2,-z+1/4', 'z+1/2,x+1/2,y', '-z+3/4,-x+3/4,y', 'z+1/2,-x+3/4,-y+1/4', '-z+3/4,x+1/2,-y+1/4', 'y+1/2,z+1/2,x', 'y+1/2,-z+3/4,-x+1/4', '-y+3/4,z+1/2,-x+1/4', '-y+3/4,-z+3/4,x', '-x+1/2,-y+1/2,-z', 'x+1/4,y+1/4,-z', '-x+1/2,y+1/4,z-1/4', 'x+1/4,-y+1/2,z-1/4', '-z+1/2,-x+1/2,-y', 'z+1/4,x+1/4,-y', '-z+1/2,x+1/4,y-1/4', 'z+1/4,-x+1/2,y-1/4', '-y+1/2,-z+1/2,-x', '-y+1/2,z+1/4,x-1/4', 'y+1/4,-z+1/2,x-1/4', 'y+1/4,z+1/4,-x'], 'universal_h_m': 'Fd-3:2'}, {'hall': '-I 2 2 3', 'hermann_mauguin': 'Im-3', 'hermann_mauguin_u': 'Im-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x'], 'number': 204, 'point_group': 'm-3', 'schoenflies': 'Th^5', 'short_h_m': 'Im-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', 'z+1/2,x+1/2,y+1/2', '-z+1/2,-x+1/2,y+1/2', 'z+1/2,-x+1/2,-y+1/2', '-z+1/2,x+1/2,-y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,-x+1/2', '-y+1/2,-z+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2'], 'universal_h_m': 'Im-3'}, {'hall': '-P 2ac 2ab 3', 'hermann_mauguin': 'Pa-3', 'hermann_mauguin_u': 'Pa-3', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', 'z,x,y', '-z+1/2,-x,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x+1/2,-y+1/2', 'y,z,x', 'y+1/2,-z+1/2,-x', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y-1/2,z-1/2', '-z,-x,-y', 'z-1/2,x,-y-1/2', '-z-1/2,x-1/2,y', 'z,-x-1/2,y-1/2', '-y,-z,-x', '-y-1/2,z-1/2,x', 'y,-z-1/2,x-1/2', 'y-1/2,z,-x-1/2'], 'number': 205, 'point_group': 'm-3', 'schoenflies': 'Th^6', 'short_h_m': 'Pa-3', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', 'z,x,y', '-z+1/2,-x,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x+1/2,-y+1/2', 'y,z,x', 'y+1/2,-z+1/2,-x', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y-1/2,z-1/2', '-z,-x,-y', 'z-1/2,x,-y-1/2', '-z-1/2,x-1/2,y', 'z,-x-1/2,y-1/2', '-y,-z,-x', '-y-1/2,z-1/2,x', 'y,-z-1/2,x-1/2', 'y-1/2,z,-x-1/2'], 'universal_h_m': 'Pa-3'}, {'hall': '-I 2b 2c 3', 'hermann_mauguin': 'Ia-3', 'hermann_mauguin_u': 'Ia-3', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x,y', '-z,-x+1/2,y', 'z,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z,x', 'y,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2', '-z,-x,-y', 'z,x-1/2,-y', '-z,x,y-1/2', 'z,-x-1/2,y-1/2', '-y,-z,-x', '-y,z,x-1/2', 'y,-z-1/2,x-1/2', 'y-1/2,z,-x-1/2'], 'number': 206, 'point_group': 'm-3', 'schoenflies': 'Th^7', 'short_h_m': 'Ia-3', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x,y', '-z,-x+1/2,y', 'z,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z,x', 'y,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2', '-z,-x,-y', 'z,x-1/2,-y', '-z,x,y-1/2', 'z,-x-1/2,y-1/2', '-y,-z,-x', '-y,z,x-1/2', 'y,-z-1/2,x-1/2', 'y-1/2,z,-x-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1,-z+1', 'z+1/2,x+1/2,y+1/2', '-z+1/2,-x+1,y+1/2', 'z+1/2,-x+1/2,-y+1', '-z+1/2,x+1,-y+1', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1', '-y+1/2,z+1,-x+1', '-y+1,-z+1/2,x+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y,z', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x,-y+1/2', '-z+1/2,x+1/2,y', 'z+1/2,-x,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x', 'y+1/2,-z,x', 'y,z+1/2,-x'], 'universal_h_m': 'Ia-3'}, {'hall': ' P 4 2 3', 'hermann_mauguin': 'P432', 'hermann_mauguin_u': 'P432', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x'], 'number': 207, 'point_group': '432', 'schoenflies': 'O^1', 'short_h_m': 'P432', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x'], 'universal_h_m': 'P432'}, {'hall': ' P 4n 2 3', 'hermann_mauguin': 'P4232', 'hermann_mauguin_u': 'P4_232', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2'], 'number': 208, 'point_group': '432', 'schoenflies': 'O^2', 'short_h_m': 'P4_232', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2'], 'universal_h_m': 'P4232'}, {'hall': ' F 4 2 3', 'hermann_mauguin': 'F432', 'hermann_mauguin_u': 'F432', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x'], 'number': 209, 'point_group': '432', 'schoenflies': 'O^3', 'short_h_m': 'F432', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-x,z+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'x,-z+1/2,y+1/2', 'z,-x+1/2,-y+1/2', 'x,z+1/2,-y+1/2', '-z,x+1/2,-y+1/2', '-x,-z+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', 'z,y+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-z,-y+1/2,-x+1/2', '-y,-z+1/2,x+1/2', 'z,-y+1/2,x+1/2', '-z,y+1/2,x+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x,-z+1/2', 'z+1/2,x,y+1/2', '-x+1/2,z,y+1/2', '-z+1/2,-x,y+1/2', 'x+1/2,-z,y+1/2', 'z+1/2,-x,-y+1/2', 'x+1/2,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', 'z+1/2,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y,-x+1/2', '-y+1/2,-z,x+1/2', 'z+1/2,-y,x+1/2', '-z+1/2,y,x+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z', 'z+1/2,x+1/2,y', '-x+1/2,z+1/2,y', '-z+1/2,-x+1/2,y', 'x+1/2,-z+1/2,y', 'z+1/2,-x+1/2,-y', 'x+1/2,z+1/2,-y', '-z+1/2,x+1/2,-y', '-x+1/2,-z+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', 'z+1/2,y+1/2,-x', '-y+1/2,z+1/2,-x', '-z+1/2,-y+1/2,-x', '-y+1/2,-z+1/2,x', 'z+1/2,-y+1/2,x', '-z+1/2,y+1/2,x'], 'universal_h_m': 'F432'}, {'hall': ' F 4d 2 3', 'hermann_mauguin': 'F4132', 'hermann_mauguin_u': 'F4_132', 'ncsym': ['x,y,z', '-y+1/4,x+1/4,z+1/4', '-x,-y+1/2,z+1/2', 'y+3/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+1/4,-z+3/4', 'z,x,y', '-x+1/4,z+1/4,y+1/4', '-z,-x+1/2,y+1/2', 'x+3/4,-z+1/4,y+3/4', 'z,-x,-y', 'x+1/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+1/4,-y+3/4', 'y,z,x', 'y+1/2,-z,-x+1/2', 'z+1/4,y+3/4,-x+3/4', '-y+1/2,z+1/2,-x', '-z+1/4,-y+1/4,-x+1/4', '-y,-z,x', 'z+1/4,-y+3/4,x+3/4', '-z+3/4,y+3/4,x+1/4'], 'number': 210, 'point_group': '432', 'schoenflies': 'O^4', 'short_h_m': 'F4_132', 'symops': ['x,y,z', '-y+1/4,x+1/4,z+1/4', '-x,-y+1/2,z+1/2', 'y+3/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+1/4,-z+3/4', 'z,x,y', '-x+1/4,z+1/4,y+1/4', '-z,-x+1/2,y+1/2', 'x+3/4,-z+1/4,y+3/4', 'z,-x,-y', 'x+1/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+1/4,-y+3/4', 'y,z,x', 'y+1/2,-z,-x+1/2', 'z+1/4,y+3/4,-x+3/4', '-y+1/2,z+1/2,-x', '-z+1/4,-y+1/4,-x+1/4', '-y,-z,x', 'z+1/4,-y+3/4,x+3/4', '-z+3/4,y+3/4,x+1/4', 'x,y+1/2,z+1/2', '-y+1/4,x+3/4,z+3/4', '-x,-y+1,z+1', 'y+3/4,-x+3/4,z+5/4', 'x,-y+1/2,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x,y+1,-z+1', '-y+3/4,-x+3/4,-z+5/4', 'z,x+1/2,y+1/2', '-x+1/4,z+3/4,y+3/4', '-z,-x+1,y+1', 'x+3/4,-z+3/4,y+5/4', 'z,-x+1/2,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z,x+1,-y+1', '-x+3/4,-z+3/4,-y+5/4', 'y,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1', 'z+1/4,y+5/4,-x+5/4', '-y+1/2,z+1,-x+1/2', '-z+1/4,-y+3/4,-x+3/4', '-y,-z+1/2,x+1/2', 'z+1/4,-y+5/4,x+5/4', '-z+3/4,y+5/4,x+3/4', 'x+1/2,y,z+1/2', '-y+3/4,x+1/4,z+3/4', '-x+1/2,-y+1/2,z+1', 'y+5/4,-x+1/4,z+5/4', 'x+1/2,-y,-z+1/2', 'y+3/4,x+1/4,-z+3/4', '-x+1/2,y+1/2,-z+1', '-y+5/4,-x+1/4,-z+5/4', 'z+1/2,x,y+1/2', '-x+3/4,z+1/4,y+3/4', '-z+1/2,-x+1/2,y+1', 'x+5/4,-z+1/4,y+5/4', 'z+1/2,-x,-y+1/2', 'x+3/4,z+1/4,-y+3/4', '-z+1/2,x+1/2,-y+1', '-x+5/4,-z+1/4,-y+5/4', 'y+1/2,z,x+1/2', 'y+1,-z,-x+1', 'z+3/4,y+3/4,-x+5/4', '-y+1,z+1/2,-x+1/2', '-z+3/4,-y+1/4,-x+3/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+5/4', '-z+5/4,y+3/4,x+3/4', 'x+1/2,y+1/2,z', '-y+3/4,x+3/4,z+1/4', '-x+1/2,-y+1,z+1/2', 'y+5/4,-x+3/4,z+3/4', 'x+1/2,-y+1/2,-z', 'y+3/4,x+3/4,-z+1/4', '-x+1/2,y+1,-z+1/2', '-y+5/4,-x+3/4,-z+3/4', 'z+1/2,x+1/2,y', '-x+3/4,z+3/4,y+1/4', '-z+1/2,-x+1,y+1/2', 'x+5/4,-z+3/4,y+3/4', 'z+1/2,-x+1/2,-y', 'x+3/4,z+3/4,-y+1/4', '-z+1/2,x+1,-y+1/2', '-x+5/4,-z+3/4,-y+3/4', 'y+1/2,z+1/2,x', 'y+1,-z+1/2,-x+1/2', 'z+3/4,y+5/4,-x+3/4', '-y+1,z+1,-x', '-z+3/4,-y+3/4,-x+1/4', '-y+1/2,-z+1/2,x', 'z+3/4,-y+5/4,x+3/4', '-z+5/4,y+5/4,x+1/4'], 'universal_h_m': 'F4132'}, {'hall': ' I 4 2 3', 'hermann_mauguin': 'I432', 'hermann_mauguin_u': 'I432', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x'], 'number': 211, 'point_group': '432', 'schoenflies': 'O^5', 'short_h_m': 'I432', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z+1/2,x+1/2,y+1/2', '-x+1/2,z+1/2,y+1/2', '-z+1/2,-x+1/2,y+1/2', 'x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', 'z+1/2,y+1/2,-x+1/2', '-y+1/2,z+1/2,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x+1/2', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2'], 'universal_h_m': 'I432'}, {'hall': ' P 4acd 2ab 3', 'hermann_mauguin': 'P4332', 'hermann_mauguin_u': 'P4_332', 'ncsym': ['x,y,z', '-y+3/4,x+1/4,z+3/4', '-x+1/2,-y,z+1/2', 'y+3/4,-x+3/4,z+1/4', 'x+1/2,-y+1/2,-z', 'y+1/4,x+3/4,-z+3/4', '-x,y+1/2,-z+1/2', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+3/4,z+1/4,y+3/4', '-z+1/2,-x,y+1/2', 'x+3/4,-z+3/4,y+1/4', 'z+1/2,-x+1/2,-y', 'x+1/4,z+3/4,-y+3/4', '-z,x+1/2,-y+1/2', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+1/4,y+3/4,-x+3/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4'], 'number': 212, 'point_group': '432', 'schoenflies': 'O^6', 'short_h_m': 'P4_332', 'symops': ['x,y,z', '-y+3/4,x+1/4,z+3/4', '-x+1/2,-y,z+1/2', 'y+3/4,-x+3/4,z+1/4', 'x+1/2,-y+1/2,-z', 'y+1/4,x+3/4,-z+3/4', '-x,y+1/2,-z+1/2', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+3/4,z+1/4,y+3/4', '-z+1/2,-x,y+1/2', 'x+3/4,-z+3/4,y+1/4', 'z+1/2,-x+1/2,-y', 'x+1/4,z+3/4,-y+3/4', '-z,x+1/2,-y+1/2', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+1/4,y+3/4,-x+3/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4'], 'universal_h_m': 'P4332'}, {'hall': ' P 4bd 2ab 3', 'hermann_mauguin': 'P4132', 'hermann_mauguin_u': 'P4_132', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x+1/2,-y+1/2,-z', 'y+3/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z+1/2,-x+1/2,-y', 'x+3/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+3/4,-y+3/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+3/4,-y+3/4,-x+3/4', '-y+1/2,-z,x+1/2', 'z+1/4,-y+1/4,x+3/4', '-z+1/4,y+3/4,x+1/4'], 'number': 213, 'point_group': '432', 'schoenflies': 'O^7', 'short_h_m': 'P4_132', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x+1/2,-y+1/2,-z', 'y+3/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z+1/2,-x+1/2,-y', 'x+3/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+3/4,-y+3/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+3/4,-y+3/4,-x+3/4', '-y+1/2,-z,x+1/2', 'z+1/4,-y+1/4,x+3/4', '-z+1/4,y+3/4,x+1/4'], 'universal_h_m': 'P4132'}, {'hall': ' I 4bd 2c 3', 'hermann_mauguin': 'I4132', 'hermann_mauguin_u': 'I4_132', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z,-x,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z+1/2,x,-y', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4'], 'number': 214, 'point_group': '432', 'schoenflies': 'O^8', 'short_h_m': 'I4_132', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z,-x,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z+1/2,x,-y', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4', 'x+1/2,y+1/2,z+1/2', '-y+3/4,x+5/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+3/4,-x+3/4,z+5/4', 'x+1/2,-y+1/2,-z+1', 'y+3/4,x+5/4,-z+5/4', '-x+1,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', 'z+1/2,x+1/2,y+1/2', '-x+3/4,z+5/4,y+3/4', '-z+1,-x+1/2,y+1', 'x+3/4,-z+3/4,y+5/4', 'z+1/2,-x+1/2,-y+1', 'x+3/4,z+5/4,-y+5/4', '-z+1,x+1/2,-y+1/2', '-x+3/4,-z+3/4,-y+3/4', 'y+1/2,z+1/2,x+1/2', 'y+1,-z+1,-x+1/2', 'z+5/4,y+3/4,-x+3/4', '-y+1/2,z+1,-x+1', '-z+3/4,-y+3/4,-x+3/4', '-y+1,-z+1/2,x+1', 'z+5/4,-y+5/4,x+3/4', '-z+5/4,y+3/4,x+5/4'], 'universal_h_m': 'I4132'}, {'hall': ' P -4 2 3', 'hermann_mauguin': 'P-43m', 'hermann_mauguin_u': 'P-43m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x'], 'number': 215, 'point_group': '-43m', 'schoenflies': 'Td^1', 'short_h_m': 'P-43m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x'], 'universal_h_m': 'P-43m'}, {'hall': ' F -4 2 3', 'hermann_mauguin': 'F-43m', 'hermann_mauguin_u': 'F-43m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x'], 'number': 216, 'point_group': '-43m', 'schoenflies': 'Td^2', 'short_h_m': 'F-43m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x', 'x,y+1/2,z+1/2', 'y,-x+1/2,-z+1/2', '-x,-y+1/2,z+1/2', '-y,x+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', '-y,-x+1/2,z+1/2', '-x,y+1/2,-z+1/2', 'y,x+1/2,z+1/2', 'z,x+1/2,y+1/2', 'x,-z+1/2,-y+1/2', '-z,-x+1/2,y+1/2', '-x,z+1/2,-y+1/2', 'z,-x+1/2,-y+1/2', '-x,-z+1/2,y+1/2', '-z,x+1/2,-y+1/2', 'x,z+1/2,y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', '-z,-y+1/2,x+1/2', '-y,z+1/2,-x+1/2', 'z,y+1/2,x+1/2', '-y,-z+1/2,x+1/2', '-z,y+1/2,-x+1/2', 'z,-y+1/2,-x+1/2', 'x+1/2,y,z+1/2', 'y+1/2,-x,-z+1/2', '-x+1/2,-y,z+1/2', '-y+1/2,x,-z+1/2', 'x+1/2,-y,-z+1/2', '-y+1/2,-x,z+1/2', '-x+1/2,y,-z+1/2', 'y+1/2,x,z+1/2', 'z+1/2,x,y+1/2', 'x+1/2,-z,-y+1/2', '-z+1/2,-x,y+1/2', '-x+1/2,z,-y+1/2', 'z+1/2,-x,-y+1/2', '-x+1/2,-z,y+1/2', '-z+1/2,x,-y+1/2', 'x+1/2,z,y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', '-z+1/2,-y,x+1/2', '-y+1/2,z,-x+1/2', 'z+1/2,y,x+1/2', '-y+1/2,-z,x+1/2', '-z+1/2,y,-x+1/2', 'z+1/2,-y,-x+1/2', 'x+1/2,y+1/2,z', 'y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,z', '-y+1/2,x+1/2,-z', 'x+1/2,-y+1/2,-z', '-y+1/2,-x+1/2,z', '-x+1/2,y+1/2,-z', 'y+1/2,x+1/2,z', 'z+1/2,x+1/2,y', 'x+1/2,-z+1/2,-y', '-z+1/2,-x+1/2,y', '-x+1/2,z+1/2,-y', 'z+1/2,-x+1/2,-y', '-x+1/2,-z+1/2,y', '-z+1/2,x+1/2,-y', 'x+1/2,z+1/2,y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', '-z+1/2,-y+1/2,x', '-y+1/2,z+1/2,-x', 'z+1/2,y+1/2,x', '-y+1/2,-z+1/2,x', '-z+1/2,y+1/2,-x', 'z+1/2,-y+1/2,-x'], 'universal_h_m': 'F-43m'}, {'hall': ' I -4 2 3', 'hermann_mauguin': 'I-43m', 'hermann_mauguin_u': 'I-43m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x'], 'number': 217, 'point_group': '-43m', 'schoenflies': 'Td^3', 'short_h_m': 'I-43m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', 'z+1/2,x+1/2,y+1/2', 'x+1/2,-z+1/2,-y+1/2', '-z+1/2,-x+1/2,y+1/2', '-x+1/2,z+1/2,-y+1/2', 'z+1/2,-x+1/2,-y+1/2', '-x+1/2,-z+1/2,y+1/2', '-z+1/2,x+1/2,-y+1/2', 'x+1/2,z+1/2,y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', '-z+1/2,-y+1/2,x+1/2', '-y+1/2,z+1/2,-x+1/2', 'z+1/2,y+1/2,x+1/2', '-y+1/2,-z+1/2,x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'universal_h_m': 'I-43m'}, {'hall': ' P -4n 2 3', 'hermann_mauguin': 'P-43n', 'hermann_mauguin_u': 'P-43n', 'ncsym': ['x,y,z', 'y+1/2,-x+1/2,-z+1/2', '-x,-y,z', '-y+1/2,x+1/2,-z+1/2', 'x,-y,-z', '-y+1/2,-x+1/2,z+1/2', '-x,y,-z', 'y+1/2,x+1/2,z+1/2', 'z,x,y', 'x+1/2,-z+1/2,-y+1/2', '-z,-x,y', '-x+1/2,z+1/2,-y+1/2', 'z,-x,-y', '-x+1/2,-z+1/2,y+1/2', '-z,x,-y', 'x+1/2,z+1/2,y+1/2', 'y,z,x', 'y,-z,-x', '-z+1/2,-y+1/2,x+1/2', '-y,z,-x', 'z+1/2,y+1/2,x+1/2', '-y,-z,x', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'number': 218, 'point_group': '-43m', 'schoenflies': 'Td^4', 'short_h_m': 'P-43n', 'symops': ['x,y,z', 'y+1/2,-x+1/2,-z+1/2', '-x,-y,z', '-y+1/2,x+1/2,-z+1/2', 'x,-y,-z', '-y+1/2,-x+1/2,z+1/2', '-x,y,-z', 'y+1/2,x+1/2,z+1/2', 'z,x,y', 'x+1/2,-z+1/2,-y+1/2', '-z,-x,y', '-x+1/2,z+1/2,-y+1/2', 'z,-x,-y', '-x+1/2,-z+1/2,y+1/2', '-z,x,-y', 'x+1/2,z+1/2,y+1/2', 'y,z,x', 'y,-z,-x', '-z+1/2,-y+1/2,x+1/2', '-y,z,-x', 'z+1/2,y+1/2,x+1/2', '-y,-z,x', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'universal_h_m': 'P-43n'}, {'hall': ' F -4a 2 3', 'hermann_mauguin': 'F-43c', 'hermann_mauguin_u': 'F-43c', 'ncsym': ['x,y,z', 'y+1/2,-x,-z', '-x+1/2,-y+1/2,z', '-y,x+1/2,-z', 'x,-y,-z', '-y+1/2,-x,z', '-x+1/2,y+1/2,-z', 'y,x+1/2,z', 'z,x,y', 'x+1/2,-z,-y', '-z+1/2,-x+1/2,y', '-x,z+1/2,-y', 'z,-x,-y', '-x+1/2,-z,y', '-z+1/2,x+1/2,-y', 'x,z+1/2,y', 'y,z,x', 'y,-z+1/2,-x+1/2', '-z,-y,x+1/2', '-y+1/2,z,-x+1/2', 'z+1/2,y,x', '-y,-z,x', '-z,y,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'number': 219, 'point_group': '-43m', 'schoenflies': 'Td^5', 'short_h_m': 'F-43c', 'symops': ['x,y,z', 'y+1/2,-x,-z', '-x+1/2,-y+1/2,z', '-y,x+1/2,-z', 'x,-y,-z', '-y+1/2,-x,z', '-x+1/2,y+1/2,-z', 'y,x+1/2,z', 'z,x,y', 'x+1/2,-z,-y', '-z+1/2,-x+1/2,y', '-x,z+1/2,-y', 'z,-x,-y', '-x+1/2,-z,y', '-z+1/2,x+1/2,-y', 'x,z+1/2,y', 'y,z,x', 'y,-z+1/2,-x+1/2', '-z,-y,x+1/2', '-y+1/2,z,-x+1/2', 'z+1/2,y,x', '-y,-z,x', '-z,y,-x+1/2', 'z+1/2,-y+1/2,-x+1/2', 'x,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1,z+1/2', '-y,x+1,-z+1/2', 'x,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1,-z+1/2', 'y,x+1,z+1/2', 'z,x+1/2,y+1/2', 'x+1/2,-z+1/2,-y+1/2', '-z+1/2,-x+1,y+1/2', '-x,z+1,-y+1/2', 'z,-x+1/2,-y+1/2', '-x+1/2,-z+1/2,y+1/2', '-z+1/2,x+1,-y+1/2', 'x,z+1,y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1,-x+1', '-z,-y+1/2,x+1', '-y+1/2,z+1/2,-x+1', 'z+1/2,y+1/2,x+1/2', '-y,-z+1/2,x+1/2', '-z,y+1/2,-x+1', 'z+1/2,-y+1,-x+1', 'x+1/2,y,z+1/2', 'y+1,-x,-z+1/2', '-x+1,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', '-y+1,-x,z+1/2', '-x+1,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', 'z+1/2,x,y+1/2', 'x+1,-z,-y+1/2', '-z+1,-x+1/2,y+1/2', '-x+1/2,z+1/2,-y+1/2', 'z+1/2,-x,-y+1/2', '-x+1,-z,y+1/2', '-z+1,x+1/2,-y+1/2', 'x+1/2,z+1/2,y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/2,-x+1', '-z+1/2,-y,x+1', '-y+1,z,-x+1', 'z+1,y,x+1/2', '-y+1/2,-z,x+1/2', '-z+1/2,y,-x+1', 'z+1,-y+1/2,-x+1', 'x+1/2,y+1/2,z', 'y+1,-x+1/2,-z', '-x+1,-y+1,z', '-y+1/2,x+1,-z', 'x+1/2,-y+1/2,-z', '-y+1,-x+1/2,z', '-x+1,y+1,-z', 'y+1/2,x+1,z', 'z+1/2,x+1/2,y', 'x+1,-z+1/2,-y', '-z+1,-x+1,y', '-x+1/2,z+1,-y', 'z+1/2,-x+1/2,-y', '-x+1,-z+1/2,y', '-z+1,x+1,-y', 'x+1/2,z+1,y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1,-x+1/2', '-z+1/2,-y+1/2,x+1/2', '-y+1,z+1/2,-x+1/2', 'z+1,y+1/2,x', '-y+1/2,-z+1/2,x', '-z+1/2,y+1/2,-x+1/2', 'z+1,-y+1,-x+1/2'], 'universal_h_m': 'F-43c'}, {'hall': ' I -4bd 2c 3', 'hermann_mauguin': 'I-43d', 'hermann_mauguin_u': 'I-43d', 'ncsym': ['x,y,z', 'y+1/4,-x+3/4,-z+1/4', '-x,-y+1/2,z', '-y+3/4,x+3/4,-z+1/4', 'x,-y,-z+1/2', '-y+1/4,-x+3/4,z+3/4', '-x,y+1/2,-z+1/2', 'y+3/4,x+3/4,z+3/4', 'z,x,y', 'x+1/4,-z+3/4,-y+1/4', '-z,-x+1/2,y', '-x+3/4,z+3/4,-y+1/4', 'z,-x,-y+1/2', '-x+1/4,-z+3/4,y+3/4', '-z,x+1/2,-y+1/2', 'x+3/4,z+3/4,y+3/4', 'y,z,x', 'y,-z,-x+1/2', '-z+1/4,-y+3/4,x+3/4', '-y,z+1/2,-x+1/2', 'z+1/4,y+1/4,x+1/4', '-y+1/2,-z,x+1/2', '-z+1/4,y+1/4,-x+3/4', 'z+3/4,-y+1/4,-x+3/4'], 'number': 220, 'point_group': '-43m', 'schoenflies': 'Td^6', 'short_h_m': 'I-43d', 'symops': ['x,y,z', 'y+1/4,-x+3/4,-z+1/4', '-x,-y+1/2,z', '-y+3/4,x+3/4,-z+1/4', 'x,-y,-z+1/2', '-y+1/4,-x+3/4,z+3/4', '-x,y+1/2,-z+1/2', 'y+3/4,x+3/4,z+3/4', 'z,x,y', 'x+1/4,-z+3/4,-y+1/4', '-z,-x+1/2,y', '-x+3/4,z+3/4,-y+1/4', 'z,-x,-y+1/2', '-x+1/4,-z+3/4,y+3/4', '-z,x+1/2,-y+1/2', 'x+3/4,z+3/4,y+3/4', 'y,z,x', 'y,-z,-x+1/2', '-z+1/4,-y+3/4,x+3/4', '-y,z+1/2,-x+1/2', 'z+1/4,y+1/4,x+1/4', '-y+1/2,-z,x+1/2', '-z+1/4,y+1/4,-x+3/4', 'z+3/4,-y+1/4,-x+3/4', 'x+1/2,y+1/2,z+1/2', 'y+3/4,-x+5/4,-z+3/4', '-x+1/2,-y+1,z+1/2', '-y+5/4,x+5/4,-z+3/4', 'x+1/2,-y+1/2,-z+1', '-y+3/4,-x+5/4,z+5/4', '-x+1/2,y+1,-z+1', 'y+5/4,x+5/4,z+5/4', 'z+1/2,x+1/2,y+1/2', 'x+3/4,-z+5/4,-y+3/4', '-z+1/2,-x+1,y+1/2', '-x+5/4,z+5/4,-y+3/4', 'z+1/2,-x+1/2,-y+1', '-x+3/4,-z+5/4,y+5/4', '-z+1/2,x+1,-y+1', 'x+5/4,z+5/4,y+5/4', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1', '-z+3/4,-y+5/4,x+5/4', '-y+1/2,z+1,-x+1', 'z+3/4,y+3/4,x+3/4', '-y+1,-z+1/2,x+1', '-z+3/4,y+3/4,-x+5/4', 'z+5/4,-y+3/4,-x+5/4'], 'universal_h_m': 'I-43d'}, {'hall': '-P 4 2 3', 'hermann_mauguin': 'Pm-3m', 'hermann_mauguin_u': 'Pm-3m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x'], 'number': 221, 'point_group': 'm-3m', 'schoenflies': 'Oh^1', 'short_h_m': 'Pm-3m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x'], 'universal_h_m': 'Pm-3m'}, {'hall': ' P 4 2 3 -1n', 'hermann_mauguin': 'Pn-3n', 'hermann_mauguin_u': 'Pn-3n', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'number': 222, 'point_group': 'm-3m', 'schoenflies': 'Oh^2', 'short_h_m': 'Pn-3n', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'universal_h_m': 'Pn-3n:1'}, {'hall': '-P 4a 2bc 3', 'hermann_mauguin': 'Pn-3n', 'hermann_mauguin_u': 'Pn-3n', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x+1/2,-y+1/2', 'x,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x', '-z+1/2,y,x', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z-1/2', '-y,-x,z-1/2', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z-1/2', '-z,-x,-y', 'x-1/2,-z,-y', 'z-1/2,x-1/2,-y', '-x,z-1/2,-y', '-z,x-1/2,y-1/2', '-x,-z,y-1/2', 'z-1/2,-x,y-1/2', 'x-1/2,z-1/2,y-1/2', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z,-y,x-1/2', 'y-1/2,-z,x-1/2', 'z-1/2,y-1/2,x-1/2', 'y-1/2,z-1/2,-x', '-z,y-1/2,-x', 'z-1/2,-y,-x'], 'number': 222, 'point_group': 'm-3m', 'schoenflies': 'Oh^2', 'short_h_m': 'Pn-3n', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x+1/2,-y+1/2', 'x,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x', '-z+1/2,y,x', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z-1/2', '-y,-x,z-1/2', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z-1/2', '-z,-x,-y', 'x-1/2,-z,-y', 'z-1/2,x-1/2,-y', '-x,z-1/2,-y', '-z,x-1/2,y-1/2', '-x,-z,y-1/2', 'z-1/2,-x,y-1/2', 'x-1/2,z-1/2,y-1/2', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z,-y,x-1/2', 'y-1/2,-z,x-1/2', 'z-1/2,y-1/2,x-1/2', 'y-1/2,z-1/2,-x', '-z,y-1/2,-x', 'z-1/2,-y,-x'], 'universal_h_m': 'Pn-3n:2'}, {'hall': '-P 4n 2 3', 'hermann_mauguin': 'Pm-3n', 'hermann_mauguin_u': 'Pm-3n', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x,-y,-z', 'y-1/2,-x-1/2,-z-1/2', 'x,y,-z', '-y-1/2,x-1/2,-z-1/2', '-x,y,z', '-y-1/2,-x-1/2,z-1/2', 'x,-y,z', 'y-1/2,x-1/2,z-1/2', '-z,-x,-y', 'x-1/2,-z-1/2,-y-1/2', 'z,x,-y', '-x-1/2,z-1/2,-y-1/2', '-z,x,y', '-x-1/2,-z-1/2,y-1/2', 'z,-x,y', 'x-1/2,z-1/2,y-1/2', '-y,-z,-x', '-y,z,x', '-z-1/2,-y-1/2,x-1/2', 'y,-z,x', 'z-1/2,y-1/2,x-1/2', 'y,z,-x', '-z-1/2,y-1/2,-x-1/2', 'z-1/2,-y-1/2,-x-1/2'], 'number': 223, 'point_group': 'm-3m', 'schoenflies': 'Oh^3', 'short_h_m': 'Pm-3n', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x,-y,-z', 'y-1/2,-x-1/2,-z-1/2', 'x,y,-z', '-y-1/2,x-1/2,-z-1/2', '-x,y,z', '-y-1/2,-x-1/2,z-1/2', 'x,-y,z', 'y-1/2,x-1/2,z-1/2', '-z,-x,-y', 'x-1/2,-z-1/2,-y-1/2', 'z,x,-y', '-x-1/2,z-1/2,-y-1/2', '-z,x,y', '-x-1/2,-z-1/2,y-1/2', 'z,-x,y', 'x-1/2,z-1/2,y-1/2', '-y,-z,-x', '-y,z,x', '-z-1/2,-y-1/2,x-1/2', 'y,-z,x', 'z-1/2,y-1/2,x-1/2', 'y,z,-x', '-z-1/2,y-1/2,-x-1/2', 'z-1/2,-y-1/2,-x-1/2'], 'universal_h_m': 'Pm-3n'}, {'hall': ' P 4n 2 3 -1n', 'hermann_mauguin': 'Pn-3m', 'hermann_mauguin_u': 'Pn-3m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z', '-z+1/2,-x+1/2,-y+1/2', 'x,-z,-y', 'z+1/2,x+1/2,-y+1/2', '-x,z,-y', '-z+1/2,x+1/2,y+1/2', '-x,-z,y', 'z+1/2,-x+1/2,y+1/2', 'x,z,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z,-y,x', 'y+1/2,-z+1/2,x+1/2', 'z,y,x', 'y+1/2,z+1/2,-x+1/2', '-z,y,-x', 'z,-y,-x'], 'number': 224, 'point_group': 'm-3m', 'schoenflies': 'Oh^4', 'short_h_m': 'Pn-3m', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z', '-z+1/2,-x+1/2,-y+1/2', 'x,-z,-y', 'z+1/2,x+1/2,-y+1/2', '-x,z,-y', '-z+1/2,x+1/2,y+1/2', '-x,-z,y', 'z+1/2,-x+1/2,y+1/2', 'x,z,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z,-y,x', 'y+1/2,-z+1/2,x+1/2', 'z,y,x', 'y+1/2,z+1/2,-x+1/2', '-z,y,-x', 'z,-y,-x'], 'universal_h_m': 'Pn-3m:1'}, {'hall': '-P 4bc 2bc 3', 'hermann_mauguin': 'Pn-3m', 'hermann_mauguin_u': 'Pn-3m', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z+1/2', '-y,-x,-z', 'z,x,y', '-x,z+1/2,y+1/2', '-z+1/2,-x+1/2,y', 'x+1/2,-z,y+1/2', 'z,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y', '-z+1/2,x,-y+1/2', '-x,-z,-y', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z+1/2,y+1/2,-x', '-y+1/2,z,-x+1/2', '-z,-y,-x', '-y+1/2,-z+1/2,x', 'z+1/2,-y,x+1/2', '-z,y+1/2,x+1/2', '-x,-y,-z', 'y,-x-1/2,-z-1/2', 'x-1/2,y-1/2,-z', '-y-1/2,x,-z-1/2', '-x,y-1/2,z-1/2', '-y-1/2,-x-1/2,z', 'x-1/2,-y,z-1/2', 'y,x,z', '-z,-x,-y', 'x,-z-1/2,-y-1/2', 'z-1/2,x-1/2,-y', '-x-1/2,z,-y-1/2', '-z,x-1/2,y-1/2', '-x-1/2,-z-1/2,y', 'z-1/2,-x,y-1/2', 'x,z,y', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z-1/2,-y-1/2,x', 'y-1/2,-z,x-1/2', 'z,y,x', 'y-1/2,z-1/2,-x', '-z-1/2,y,-x-1/2', 'z,-y-1/2,-x-1/2'], 'number': 224, 'point_group': 'm-3m', 'schoenflies': 'Oh^4', 'short_h_m': 'Pn-3m', 'symops': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z+1/2', '-y,-x,-z', 'z,x,y', '-x,z+1/2,y+1/2', '-z+1/2,-x+1/2,y', 'x+1/2,-z,y+1/2', 'z,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y', '-z+1/2,x,-y+1/2', '-x,-z,-y', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z+1/2,y+1/2,-x', '-y+1/2,z,-x+1/2', '-z,-y,-x', '-y+1/2,-z+1/2,x', 'z+1/2,-y,x+1/2', '-z,y+1/2,x+1/2', '-x,-y,-z', 'y,-x-1/2,-z-1/2', 'x-1/2,y-1/2,-z', '-y-1/2,x,-z-1/2', '-x,y-1/2,z-1/2', '-y-1/2,-x-1/2,z', 'x-1/2,-y,z-1/2', 'y,x,z', '-z,-x,-y', 'x,-z-1/2,-y-1/2', 'z-1/2,x-1/2,-y', '-x-1/2,z,-y-1/2', '-z,x-1/2,y-1/2', '-x-1/2,-z-1/2,y', 'z-1/2,-x,y-1/2', 'x,z,y', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z-1/2,-y-1/2,x', 'y-1/2,-z,x-1/2', 'z,y,x', 'y-1/2,z-1/2,-x', '-z-1/2,y,-x-1/2', 'z,-y-1/2,-x-1/2'], 'universal_h_m': 'Pn-3m:2'}, {'hall': '-F 4 2 3', 'hermann_mauguin': 'Fm-3m', 'hermann_mauguin_u': 'Fm-3m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x'], 'number': 225, 'point_group': 'm-3m', 'schoenflies': 'Oh^5', 'short_h_m': 'Fm-3m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-x,z+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'x,-z+1/2,y+1/2', 'z,-x+1/2,-y+1/2', 'x,z+1/2,-y+1/2', '-z,x+1/2,-y+1/2', '-x,-z+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', 'z,y+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-z,-y+1/2,-x+1/2', '-y,-z+1/2,x+1/2', 'z,-y+1/2,x+1/2', '-z,y+1/2,x+1/2', '-x,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'y,x+1/2,z+1/2', '-z,-x+1/2,-y+1/2', 'x,-z+1/2,-y+1/2', 'z,x+1/2,-y+1/2', '-x,z+1/2,-y+1/2', '-z,x+1/2,y+1/2', '-x,-z+1/2,y+1/2', 'z,-x+1/2,y+1/2', 'x,z+1/2,y+1/2', '-y,-z+1/2,-x+1/2', '-y,z+1/2,x+1/2', '-z,-y+1/2,x+1/2', 'y,-z+1/2,x+1/2', 'z,y+1/2,x+1/2', 'y,z+1/2,-x+1/2', '-z,y+1/2,-x+1/2', 'z,-y+1/2,-x+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x,-z+1/2', 'z+1/2,x,y+1/2', '-x+1/2,z,y+1/2', '-z+1/2,-x,y+1/2', 'x+1/2,-z,y+1/2', 'z+1/2,-x,-y+1/2', 'x+1/2,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', 'z+1/2,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y,-x+1/2', '-y+1/2,-z,x+1/2', 'z+1/2,-y,x+1/2', '-z+1/2,y,x+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x,-z+1/2', '-x+1/2,y,z+1/2', '-y+1/2,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x,z+1/2', 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'x,-z-1/4,-y+1/4', 'z+1/4,x-3/4,-y', '-x-1/4,z-1/2,-y-1/4', '-z+1/2,x-1/4,y+1/4', '-x+1/4,-z-1/4,y', 'z+1/4,-x-1/2,y-1/4', 'x+1/2,z-1/2,y+1/2', '-y+1/2,-z,-x+1/2', '-y,z-1/4,x-1/4', '-z+1/4,-y-3/4,x+1/2', 'y-1/4,-z-1/2,x+1/4', 'z,y-1/2,x', 'y+1/4,z-1/4,-x+1/2', '-z+1/4,y,-x-1/4', 'z+1/2,-y-3/4,-x+1/4', 'x+1/2,y+1/2,z', '-y+1,x+3/4,z+1/4', '-x+3/4,-y+5/4,z+1/2', 'y+5/4,-x+1,z+3/4', 'x+1/2,-y+3/4,-z+1/4', 'y+3/4,x+3/4,-z+1/2', '-x+3/4,y+1,-z+3/4', '-y+1/2,-x+1,-z', 'z+1/2,x+1/2,y', '-x+1,z+3/4,y+1/4', '-z+3/4,-x+5/4,y+1/2', 'x+5/4,-z+1,y+3/4', 'z+1/2,-x+3/4,-y+1/4', 'x+3/4,z+3/4,-y+1/2', '-z+3/4,x+1,-y+3/4', '-x+1/2,-z+1,-y', 'y+1/2,z+1/2,x', 'y+1,-z+3/4,-x+3/4', 'z+3/4,y+5/4,-x', '-y+5/4,z+1,-x+1/4', '-z+1,-y+1,-x+1/2', '-y+3/4,-z+3/4,x', 'z+3/4,-y+1/2,x+3/4', '-z+1/2,y+5/4,x+1/4', '-x+1/2,-y+1/2,-z', 'y,-x+1/4,-z-1/4', 'x+1/4,y-1/4,-z-1/2', '-y-1/4,x,-z-3/4', '-x+1/2,y+1/4,z-1/4', '-y+1/4,-x+1/4,z-1/2', 'x+1/4,-y,z-3/4', 'y+1/2,x,z', '-z+1/2,-x+1/2,-y', 'x,-z+1/4,-y-1/4', 'z+1/4,x-1/4,-y-1/2', '-x-1/4,z,-y-3/4', '-z+1/2,x+1/4,y-1/4', '-x+1/4,-z+1/4,y-1/2', 'z+1/4,-x,y-3/4', 'x+1/2,z,y', '-y+1/2,-z+1/2,-x', '-y,z+1/4,x-3/4', '-z+1/4,-y-1/4,x', 'y-1/4,-z,x-1/4', 'z,y,x-1/2', 'y+1/4,z+1/4,-x', '-z+1/4,y+1/2,-x-3/4', 'z+1/2,-y-1/4,-x-1/4'], 'universal_h_m': 'Fd-3c:2'}, {'hall': '-I 4 2 3', 'hermann_mauguin': 'Im-3m', 'hermann_mauguin_u': 'Im-3m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x'], 'number': 229, 'point_group': 'm-3m', 'schoenflies': 'Oh^9', 'short_h_m': 'Im-3m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z+1/2,x+1/2,y+1/2', '-x+1/2,z+1/2,y+1/2', '-z+1/2,-x+1/2,y+1/2', 'x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', 'z+1/2,y+1/2,-x+1/2', '-y+1/2,z+1/2,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x+1/2', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'universal_h_m': 'Im-3m'}, {'hall': '-I 4bd 2c 3', 'hermann_mauguin': 'Ia-3d', 'hermann_mauguin_u': 'Ia-3d', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z,-x,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z+1/2,x,-y', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z-1/2', '-y-1/4,-x-3/4,z-3/4', 'x-1/2,-y,z', 'y-1/4,x-1/4,z-1/4', '-z,-x,-y', 'x-1/4,-z-3/4,-y-1/4', 'z-1/2,x,-y-1/2', '-x-1/4,z-1/4,-y-3/4', '-z,x,y-1/2', '-x-1/4,-z-3/4,y-3/4', 'z-1/2,-x,y', 'x-1/4,z-1/4,y-1/4', '-y,-z,-x', '-y-1/2,z-1/2,x', '-z-3/4,-y-1/4,x-1/4', 'y,-z-1/2,x-1/2', 'z-1/4,y-1/4,x-1/4', 'y-1/2,z,-x-1/2', '-z-3/4,y-3/4,-x-1/4', 'z-3/4,-y-1/4,-x-3/4'], 'number': 230, 'point_group': 'm-3m', 'schoenflies': 'Oh^10', 'short_h_m': 'Ia-3d', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z,-x,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z+1/2,x,-y', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z-1/2', '-y-1/4,-x-3/4,z-3/4', 'x-1/2,-y,z', 'y-1/4,x-1/4,z-1/4', '-z,-x,-y', 'x-1/4,-z-3/4,-y-1/4', 'z-1/2,x,-y-1/2', '-x-1/4,z-1/4,-y-3/4', '-z,x,y-1/2', '-x-1/4,-z-3/4,y-3/4', 'z-1/2,-x,y', 'x-1/4,z-1/4,y-1/4', '-y,-z,-x', '-y-1/2,z-1/2,x', '-z-3/4,-y-1/4,x-1/4', 'y,-z-1/2,x-1/2', 'z-1/4,y-1/4,x-1/4', 'y-1/2,z,-x-1/2', '-z-3/4,y-3/4,-x-1/4', 'z-3/4,-y-1/4,-x-3/4', 'x+1/2,y+1/2,z+1/2', '-y+3/4,x+5/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+3/4,-x+3/4,z+5/4', 'x+1/2,-y+1/2,-z+1', 'y+3/4,x+5/4,-z+5/4', '-x+1,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', 'z+1/2,x+1/2,y+1/2', '-x+3/4,z+5/4,y+3/4', '-z+1,-x+1/2,y+1', 'x+3/4,-z+3/4,y+5/4', 'z+1/2,-x+1/2,-y+1', 'x+3/4,z+5/4,-y+5/4', '-z+1,x+1/2,-y+1/2', '-x+3/4,-z+3/4,-y+3/4', 'y+1/2,z+1/2,x+1/2', 'y+1,-z+1,-x+1/2', 'z+5/4,y+3/4,-x+3/4', '-y+1/2,z+1,-x+1', '-z+3/4,-y+3/4,-x+3/4', '-y+1,-z+1/2,x+1', 'z+5/4,-y+5/4,x+3/4', '-z+5/4,y+3/4,x+5/4', '-x+1/2,-y+1/2,-z+1/2', 'y+1/4,-x-1/4,-z+1/4', 'x,y+1/2,-z', '-y+1/4,x+1/4,-z-1/4', '-x+1/2,y+1/2,z', '-y+1/4,-x-1/4,z-1/4', 'x,-y+1/2,z+1/2', 'y+1/4,x+1/4,z+1/4', '-z+1/2,-x+1/2,-y+1/2', 'x+1/4,-z-1/4,-y+1/4', 'z,x+1/2,-y', '-x+1/4,z+1/4,-y-1/4', '-z+1/2,x+1/2,y', '-x+1/4,-z-1/4,y-1/4', 'z,-x+1/2,y+1/2', 'x+1/4,z+1/4,y+1/4', '-y+1/2,-z+1/2,-x+1/2', '-y,z,x+1/2', '-z-1/4,-y+1/4,x+1/4', 'y+1/2,-z,x', 'z+1/4,y+1/4,x+1/4', 'y,z+1/2,-x', '-z-1/4,y-1/4,-x+1/4', 'z-1/4,-y+1/4,-x-1/4'], 'universal_h_m': 'Ia-3d'}, {'hall': 'P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)', 'hermann_mauguin': 'C1', 'hermann_mauguin_u': 'C1', 'ncsym': ['x, y, z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'C1', 'symops': ['x,y,z', '1/2+x,1/2+y,z'], 'universal_h_m': 'C1'}, {'hall': '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)', 'hermann_mauguin': 'A-1', 'hermann_mauguin_u': 'A-1', 'ncsym': ['x, y, z', '-x, -y, -z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'A-1', 'symops': ['x,y,z', '-x,-y,-z', 'x,1/2+y,1/2+z', '-x,1/2-y,1/2-z'], 'universal_h_m': 'A-1'}, {'hall': '-P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)', 'hermann_mauguin': 'B-1', 'hermann_mauguin_u': 'B-1', 'ncsym': ['x, y, z', '-x, -y, -z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'B-1', 'symops': ['x, y, z', 'x+1/2, y, z+1/2', '-x, -y, -z', '-x+1/2, -y, -z+1/2'], 'universal_h_m': 'B-1'}, {'hall': '-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)', 'hermann_mauguin': 'I-1', 'hermann_mauguin_u': 'I-1', 'ncsym': ['x,y,z', '-x,-y,-z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'D2^4', 'short_h_m': 'I-1', 'symops': ['x,y,z', '1/2-x,1/2-y,1/2-z', '1/2+x,1/2+y,1/2+z', '-x,-y,-z'], 'universal_h_m': 'I-1'}, {'hall': '-C 2yc (x+y-16/3*z,-x+y+16/3*z,1/3*z)', 'hermann_mauguin': 'R12/c1', 'hermann_mauguin_u': 'R12/c1', 'ncsym': ['x, y, z', 'y, x, -z+1/2', '-x, -y, -z', '-y, -x, z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'R2/c', 'symops': ['x, y, z', 'y, x, -z+1/2', 'x+2/3, y+1/3, z+1/3', 'y+2/3, x+1/3, -z+5/6', 'x+1/3, y+2/3, z+2/3', 'y+1/3, x+2/3, -z+7/6', '-x, -y, -z', '-y, -x, z-1/2', '-x+2/3, -y+1/3, -z+1/3', '-y+2/3, -x+1/3, z-1/6', '-x+1/3, -y+2/3, -z+2/3', '-y+1/3, -x+2/3, z+1/6'], 'universal_h_m': 'R12/c1'}, {'hall': ' P 2ac 2ab (x,y,z+1/4)', 'hermann_mauguin': 'P212121', 'hermann_mauguin_u': 'P2_12_12_1', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x+1/2,-y,z+1/2'], 'number': 19, 'point_group': '222', 'schoenflies': 'D2^4', 'short_h_m': 'P2_12_12_1', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x+1/2,-y,z+1/2'], 'universal_h_m': 'P212121(originshiftx,y,z+1/4)'}, {'hall': 'P 2yb (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'B1211', 'hermann_mauguin_u': 'B12_11', 'ncsym': ['x, y, z', '-x, y+1/2, -z'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'B2_1', 'symops': ['x, y, z', '-x, y+1/2, -z', 'x+1/2, y, z+1/2', '-x+1/2, y+1/2, -z+1/2'], 'universal_h_m': 'B1211'}, {'hall': '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)', 'hermann_mauguin': 'C-1', 'hermann_mauguin_u': 'C-1', 'ncsym': ['x, y, z', '-x, -y, -z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'C-1', 'symops': ['x, y, z', 'x+1/2, y+1/2, z', '-x, -y, -z', '-x+1/2, -y+1/2, -z'], 'universal_h_m': 'C-1'}, {'hall': '-P 2yb (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'B121/m1', 'hermann_mauguin_u': 'B12_1/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y-1/2,z+1/2'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'B2_1/m', 'symops': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y-1/2,z+1/2'], 'universal_h_m': 'B121/m1'}, {'hall': ' P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z', 'x,y+1/2,z+1/2'], 'universal_h_m': 'P1(-a,-b+c,b+c)'}, {'hall': ' P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z', 'x+1/2,y,z+1/2'], 'universal_h_m': 'P1(-a+c,-b,a+c)'}, {'hall': ' P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z', 'x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'P1(b+c,a+c,a+b)'}, {'hall': ' P 1 (1/2*y+1/2*z,1/2*x+1/2*z,1/2*x+1/2*y)', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z', 'x,y+1/2,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,z'], 'universal_h_m': 'P1(-a+b+c,a-b+c,a+b-c)'}, {'hall': '-P 1 (1/2*y+1/2*z,1/2*x+1/2*z,1/2*x+1/2*y)', 'hermann_mauguin': 'P-1', 'hermann_mauguin_u': 'P-1', 'ncsym': ['x,y,z', '-x,-y,-z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'P-1', 'symops': ['x,y,z', '-x,-y,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,-z'], 'universal_h_m': 'P-1(-a+b+c,a-b+c,a+b-c)'}, {'hall': ' P 2y (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P121', 'hermann_mauguin_u': 'P121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', '-x,y,-z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2'], 'universal_h_m': 'P121(2*a+c,b,c)'}, {'hall': ' C 2y (x-1/2*z,y,1/2*z)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,y,-z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'C121(a,b,a+2*c)'}, {'hall': ' P 2y (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P121', 'hermann_mauguin_u': 'P121', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z'], 'universal_h_m': 'P121(c,2*a+c,b)'}, {'hall': ' C 2y (1/2*z,x-1/2*z,y)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2'], 'universal_h_m': 'C121(a+2*c,a,b)'}, {'hall': ' C 2y (z,y+1/4,-x-1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,y,-z+1/2', 'x,y+1/2,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'C121(c-1/4,b-1/4,-a)'}, {'hall': ' C 2y (x+1/4,y+1/4,z)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'universal_h_m': 'C121(a-1/4,b-1/4,c)'}, {'hall': ' C 2y (x+1/4,y+1/4,-x+z-1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'C121(a+c-1/4,b-1/4,c)'}, {'hall': ' C 2y (x-1/2*z+1/4,y+1/4,1/2*z)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x+1/2,y,z+1/2', '-x,y,-z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'C121(a-1/4,b-1/4,a+2*c)'}, {'hall': ' C 2y (z,x+1/4,y+1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2'], 'universal_h_m': 'C121(c-1/4,a-1/4,b)'}, {'hall': ' C 2y (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2'], 'universal_h_m': 'C121(-a-1/4,c-1/4,b)'}, {'hall': ' P 2yb (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P1211', 'hermann_mauguin_u': 'P12_11', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P1211(c,2*a+c,b)'}, {'hall': ' C 2y (-x+z-1/4,x+1/4,y+1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2'], 'universal_h_m': 'C121(c-1/4,a+c-1/4,b)'}, {'hall': ' C 2y (1/2*z,x-1/2*z+1/4,y+1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x+1/2,-y,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'C121(a+2*c-1/4,a-1/4,b)'}, {'hall': ' P -2y (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P1m1', 'hermann_mauguin_u': 'P1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', 'x,-y,z', 'x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P1m1(2*a+c,b,c)'}, {'hall': ' C -2y (x-1/2*z,y,1/2*z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y,z', 'x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'C1m1(a,b,a+2*c)'}, {'hall': ' P -2y (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P1m1', 'hermann_mauguin_u': 'P1m1', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'P1m1(c,2*a+c,b)'}, {'hall': ' C -2y (1/2*z,x-1/2*z,y)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'C1m1(a+2*c,a,b)'}, {'hall': ' P -2y (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P1m1', 'hermann_mauguin_u': 'P1m1', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', '-x,y,z', 'x,y+1/2,z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'P1m1(b,c,2*a+c)'}, {'hall': ' C -2y (y,1/2*z,x-1/2*z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x,y,z', 'x,y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'C1m1(b,a+2*c,a)'}, {'hall': ' C -2y (z,y+1/4,-x-1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'C1m1(c-1/4,b-1/4,-a)'}, {'hall': ' P -2yc (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P1c1', 'hermann_mauguin_u': 'P1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'universal_h_m': 'P1c1(2*a+c,b,c)'}, {'hall': ' C -2y (x-1/2*z+1/4,y+1/4,1/2*z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y+1/2,z', 'x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'C1m1(a-1/4,b-1/4,a+2*c)'}, {'hall': ' C -2y (x+1/4,y+1/4,-x+z-1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,-y,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'C1m1(a+c-1/4,b-1/4,c)'}, {'hall': ' C -2y (x+1/4,y+1/4,z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'C1m1(a-1/4,b-1/4,c)'}, {'hall': ' C -2y (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y,-z'], 'universal_h_m': 'C1m1(-a-1/4,c-1/4,b)'}, {'hall': ' P -2yc (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P1c1', 'hermann_mauguin_u': 'P1c1', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,y+1/2,z', 'x,y+1/2,-z'], 'universal_h_m': 'P1c1(c,2*a+c,b)'}, {'hall': ' C -2y (1/2*z,x-1/2*z+1/4,y+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z+1/2', 'x,y+1/2,z+1/2', 'x,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z'], 'universal_h_m': 'C1m1(a+2*c-1/4,a-1/4,b)'}, {'hall': ' C -2y (-x+z-1/4,x+1/4,y+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'C1m1(c-1/4,a+c-1/4,b)'}, {'hall': ' C -2y (z,x+1/4,y+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,y+1/2,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x,y+1/2,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'C1m1(c-1/4,a-1/4,b)'}, {'hall': ' P -2yc (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P1c1', 'hermann_mauguin_u': 'P1c1', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', '-x,y+1/2,z', 'x,y+1/2,z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'P1c1(b,c,2*a+c)'}, {'hall': ' C -2y (y+1/4,-x-1/4,z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x+1/2,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,z'], 'universal_h_m': 'C1m1(b-1/4,-a-1/4,c)'}, {'hall': ' C -2y (y+1/4,1/2*z,x-1/2*z+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x+1/2,y,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,y,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,z'], 'universal_h_m': 'C1m1(b-1/4,a+2*c-1/4,a)'}, {'hall': ' C -2y (y+1/4,-x+z-1/4,x+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y+1/2,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x+1/2,y,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'C1m1(b-1/4,c-1/4,a+c)'}, {'hall': ' C -2y (y+1/4,z,x+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x+1/2,y,z', 'x+1/2,y,z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'C1m1(b-1/4,c-1/4,a)'}, {'hall': '-P 2y (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P12/m1', 'hermann_mauguin_u': 'P12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P12/m1(2*a+c,b,c)'}, {'hall': '-C 2y (x-1/2*z,y,1/2*z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'C12/m1(a,b,a+2*c)'}, {'hall': '-P 2y (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P12/m1', 'hermann_mauguin_u': 'P12/m1', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'P12/m1(c,2*a+c,b)'}, {'hall': '-C 2y (1/2*z,x-1/2*z,y)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'C12/m1(a+2*c,a,b)'}, {'hall': '-P 2y (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P12/m1', 'hermann_mauguin_u': 'P12/m1', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'P12/m1(b,c,2*a+c)'}, {'hall': '-C 2y (y,1/2*z,x-1/2*z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'C12/m1(b,a+2*c,a)'}, {'hall': '-C 2y (z,y-1/4,-x-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y+1/2,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y,z+1/2'], 'universal_h_m': 'C12/m1(c-1/4,b+1/4,-a)'}, {'hall': '-C 2y (x+1/4,y-1/4,z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y+1/2,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z'], 'universal_h_m': 'C12/m1(a-1/4,b+1/4,c)'}, {'hall': '-C 2y (x+1/4,y-1/4,-x+z-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y+1/2,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'C12/m1(a+c-1/4,b+1/4,c)'}, {'hall': '-C 2y (x-1/2*z+1/4,y-1/4,1/2*z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y+1/2,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x,-y+1/2,z', 'x+1/2,y,z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'C12/m1(a-1/4,b+1/4,a+2*c)'}, {'hall': '-C 2y (z,x+1/4,y-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y+1/2,-z+1/2', 'x,y,-z+1/2', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,-y,-z', 'x,y+1/2,-z'], 'universal_h_m': 'C12/m1(c-1/4,a+1/4,b)'}, {'hall': '-C 2y (-x-1/4,z,y-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x+1/2,-y,-z+1/2', 'x,y,-z+1/2', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', '-x,-y,-z', 'x+1/2,y,-z'], 'universal_h_m': 'C12/m1(-a-1/4,c+1/4,b)'}, {'hall': '-P 2yb (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P121/m1', 'hermann_mauguin_u': 'P12_1/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'P121/m1(c,2*a+c,b)'}, {'hall': '-C 2y (-x+z-1/4,x+1/4,y-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'C12/m1(c-1/4,a+c+1/4,b)'}, {'hall': '-C 2y (1/2*z,x-1/2*z+1/4,y-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y+1/2,-z+1/2', 'x,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,-y,-z', 'x,y+1/2,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y,-z'], 'universal_h_m': 'C12/m1(a+2*c-1/4,a+1/4,b)'}, {'hall': '-P 2yb (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P121/m1', 'hermann_mauguin_u': 'P12_1/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z', 'x,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'P121/m1(b,c,2*a+c)'}, {'hall': '-C 2y (y-1/4,z,x+1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z', '-x,-y,-z', '-x,y,z+1/2'], 'universal_h_m': 'C12/m1(b-1/4,c+1/4,a)'}, {'hall': '-C 2y (y-1/4,-x-1/4,z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+1/2,y,z', 'x+1/2,y+1/2,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x,y+1/2,z'], 'universal_h_m': 'C12/m1(b-1/4,-a+1/4,c)'}, {'hall': '-C 2y (y-1/4,-x+z-1/4,x+1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,-y,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'C12/m1(b-1/4,c+1/4,a+c)'}, {'hall': '-C 2y (y-1/4,1/2*z,x-1/2*z+1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z', '-x,-y,-z', '-x,y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x,y+1/2,z'], 'universal_h_m': 'C12/m1(b-1/4,a+2*c+1/4,a)'}, {'hall': '-P 2yc (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z+1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,-y,z'], 'universal_h_m': 'P12/c1(2*a+c,b,c)'}, {'hall': '-P 2yc (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x+1/2,y,-z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x+1/2,y,-z', 'x+1/2,y+1/2,z', '-x,-y+1/2,z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z'], 'universal_h_m': 'P12/c1(c,2*a+c,b)'}, {'hall': '-P 2yc (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y+1/2,z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y+1/2,z', 'x,y+1/2,z+1/2', 'x,-y,-z+1/2', '-x,-y+1/2,-z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'P12/c1(b,c,2*a+c)'}, {'hall': '-P 2ybc (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y+1/2,z+1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P121/c1(2*a+c,b,c)'}, {'hall': '-P 2ybc (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,-y,-z', 'x+1/2,y,-z+1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,-y,-z', 'x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'P121/c1(c,2*a+c,b)'}, {'hall': '-P 2ybc (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x+1/2,y+1/2,z'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x+1/2,y+1/2,z', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,-y+1/2,-z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'P121/c1(b,c,2*a+c)'}, {'hall': ' A 2 -2 (x,y-1/4,z+1/4)', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Amm2(a,b+1/4,c-1/4)'}, {'hall': ' A 2 -2b (y-1/4,-x,z+1/4)', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,z', '-x,y,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x,-y,z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'Aem2(b,-a+1/4,c-1/4)'}, {'hall': ' I 2 -2a (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,y,z', 'x+1/2,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Ima2(a-1/4,b-1/4,c+1/4)'}, {'hall': ' F 2 -2 (x,y+1/4,z+1/4)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmm2(a,b-1/4,c-1/4)'}, {'hall': ' A 2 -2b (x,y-1/4,z+1/4)', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,y+1/2,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Aem2(a,b+1/4,c-1/4)'}, {'hall': ' A 2 -2 (y-1/4,-x,z+1/4)', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,z', '-x+1/2,y,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'Amm2(b,-a+1/4,c-1/4)'}, {'hall': ' I 2 -2a (y+1/4,-x-1/4,z-1/4)', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'Ima2(b-1/4,-a-1/4,c+1/4)'}, {'hall': ' F 2 -2 (x-1/4,y,z-1/4)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x+1/2,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', '-x,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z', '-x,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Fmm2(a+1/4,b,c+1/4)'}, {'hall': ' A 2 -2b (-x,z+1/4,y-1/4)', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,y,z+1/2', 'x,y,-z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,y+1/2,z', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'Aem2(-a,c+1/4,b-1/4)'}, {'hall': ' A 2 -2 (y-1/4,z+1/4,x)', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x,y,-z', '-x+1/2,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z'], 'universal_h_m': 'Amm2(b,c+1/4,a-1/4)'}, {'hall': ' I 2 -2a (y+1/4,z-1/4,x+1/4)', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y,-z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z'], 'universal_h_m': 'Ima2(b-1/4,c-1/4,a+1/4)'}, {'hall': ' F 2 -2 (y+1/4,z+1/4,x)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x,y,-z', '-x+1/2,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,y,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'Fmm2(b,c-1/4,a-1/4)'}, {'hall': ' A 2 -2 (-x,z+1/4,y-1/4)', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,y,z', 'x,y,-z+1/2', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Amm2(-a,c+1/4,b-1/4)'}, {'hall': ' A 2 -2b (y-1/4,z+1/4,x)', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x+1/2,y,-z', '-x,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'Aem2(b,c+1/4,a-1/4)'}, {'hall': ' I 2 -2a (-x-1/4,z-1/4,y+1/4)', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,y,z', 'x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Ima2(-a-1/4,c-1/4,b+1/4)'}, {'hall': ' F 2 -2 (y,z-1/4,x-1/4)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x,y,-z+1/2', 'x,y,-z+1/2', '-x,y,z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', 'x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y,-z', 'x+1/2,y,-z', '-x+1/2,y,z+1/2'], 'universal_h_m': 'Fmm2(b+1/4,c,a+1/4)'}, {'hall': ' F 2 -2 (x-1/4,y-1/4,z+1/2)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmm2(a+1/4,b+1/4,c+1/2)'}, {'hall': ' F 2 -2 (y-1/4,z+1/2,x-1/4)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,y,-z', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Fmm2(b+1/4,c+1/4,a+1/2)'}, {'hall': ' C 2 -2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmm2', 'hermann_mauguin_u': 'Cmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Cmm2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x,-y,z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Cmm2(a-1/4,b-1/4,c)'}, {'hall': ' C 2 -2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmm2', 'hermann_mauguin_u': 'Cmm2', 'ncsym': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Cmm2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y,z+1/2', '-x,y,-z', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Cmm2(b-1/4,c-1/4,a)'}, {'hall': ' A 2 -2ab (x,y-1/4,z+1/4)', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Aea2(a,b+1/4,c-1/4)'}, {'hall': ' C 2c -2 (y+1/4,-x-1/4,z)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z+1/2', 'x+1/2,-y,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmc21(b-1/4,-a-1/4,c)'}, {'hall': ' I 2 -2c (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'Iba2', 'hermann_mauguin_u': 'Iba2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'Iba2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,y,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Iba2(a-1/4,b-1/4,c+1/4)'}, {'hall': ' A 2 -2ab (y-1/4,-x,z+1/4)', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x,-y+1/2,z+1/2'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,z', '-x,y+1/2,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Aea2(b,-a+1/4,c-1/4)'}, {'hall': ' C 2c -2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x,-y+1/2,z+1/2'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmc21(a-1/4,b-1/4,c)'}, {'hall': ' C 2c -2 (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x,y+1/2,-z', '-x,y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmc21(-a-1/4,c-1/4,b)'}, {'hall': ' A 2 -2ab (y-1/4,z+1/4,x)', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x+1/2,y,-z+1/2', '-x,y,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Aea2(b,c+1/4,a-1/4)'}, {'hall': ' I 2 -2c (y+1/4,z-1/4,x+1/4)', 'hermann_mauguin': 'Iba2', 'hermann_mauguin_u': 'Iba2', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'Iba2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Iba2(b-1/4,c-1/4,a+1/4)'}, {'hall': ' A 2 -2ab (-x,z+1/4,y-1/4)', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y,-z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Aea2(-a,c+1/4,b-1/4)'}, {'hall': ' C 2c -2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y+1/2,-z', 'x+1/2,y,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmc21(b-1/4,c-1/4,a)'}, {'hall': ' C 2 -2c (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Ccc2', 'hermann_mauguin_u': 'Ccc2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'Ccc2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,y,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Ccc2(a-1/4,b-1/4,c)'}, {'hall': ' C 2 -2c (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Ccc2', 'hermann_mauguin_u': 'Ccc2', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'Ccc2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ccc2(b-1/4,c-1/4,a)'}, {'hall': ' A 2 -2a (x-1/4,y-1/4,z+1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,y,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Ama2(a+1/4,b+1/4,c-1/4)'}, {'hall': ' C 2c -2 (x,y-1/4,z)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmc21(a,b+1/4,c)'}, {'hall': ' I 2 -2 (x,y+1/4,z)', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Imm2(a,b-1/4,c)'}, {'hall': ' A 2 -2a (y-1/4,-x+1/4,z+1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y,z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ama2(b+1/4,-a+1/4,c-1/4)'}, {'hall': ' C 2c -2 (y-1/4,-x,z)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmc21(b,-a+1/4,c)'}, {'hall': ' I 2 -2 (x+1/4,y,z-1/4)', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x+1/2,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Imm2(a-1/4,b,c+1/4)'}, {'hall': ' C 2c -2 (y-1/4,z,x)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', 'x,y,-z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmc21(b,c+1/4,a)'}, {'hall': ' A 2 -2a (y-1/4,z+1/4,x-1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y,-z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ama2(b+1/4,c+1/4,a-1/4)'}, {'hall': ' I 2 -2 (y+1/4,z,x)', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x,y,-z', '-x+1/2,y,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Imm2(b,c-1/4,a)'}, {'hall': ' A 2 -2a (-x+1/4,z+1/4,y-1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,y,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Ama2(-a+1/4,c+1/4,b-1/4)'}, {'hall': ' C 2c -2 (-x,z,y-1/4)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmc21(-a,c+1/4,b)'}, {'hall': ' I 2 -2 (y,z-1/4,x+1/4)', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x,y,-z+1/2', 'x,y,-z+1/2', '-x,y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Imm2(b-1/4,c,a+1/4)'}, {'hall': ' A 2 -2a (x,y-1/4,z+1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x+1/2,y,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Ama2(a,b+1/4,c-1/4)'}, {'hall': ' A 2 -2a (y-1/4,-x,z+1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ama2(b,-a+1/4,c-1/4)'}, {'hall': ' A 2 -2a (y-1/4,z+1/4,x)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-x,y+1/2,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ama2(b,c+1/4,a-1/4)'}, {'hall': ' A 2 -2a (-x,z+1/4,y-1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Ama2(-a,c+1/4,b-1/4)'}, {'hall': '-C 2 2c (z+1/4,x,y)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,z', '-x+1/2,-y,-z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y,-z', 'x,y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Cccm(c,a,b-1/4)'}, {'hall': '-C 2 2c (y,z+1/4,x)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,z', 'x,-y,-z', '-x,-y+1/2,-z', 'x,-y+1/2,z', 'x,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Cccm(b,c,a-1/4)'}, {'hall': '-C 2 2c (x,y,z+1/4)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z+1/2', 'x,y,-z+1/2', '-x,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Cccm(a,b,c-1/4)'}, {'hall': '-F 2 2 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y+1/2,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmmm(a-1/4,b-1/4,c-1/4)'}, {'hall': '-C 2 2c (z,x+1/4,y+1/4)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,z', '-x,-y+1/2,-z+1/2', '-x,y,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,z+1/2', '-x,-y,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cccm(c-1/4,a-1/4,b)'}, {'hall': '-C 2 2c (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,-y,z', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y,-z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cccm(b-1/4,c-1/4,a)'}, {'hall': '-C 2 2c (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y,-z', '-x+1/2,y,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cccm(a-1/4,b-1/4,c)'}, {'hall': '-I 2 2 (x-1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Immm(a+1/4,b-1/4,c+1/4)'}, {'hall': '-F 2 2 (x-1/4,y-1/4,z)', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x,y,-z', '-x+1/2,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmmm(a+1/4,b+1/4,c)'}, {'hall': '-F 2 2 (x+1/2,y-1/4,z-1/4)', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y,-z', '-x,y,z', 'x+1/2,-y,z'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y,-z', '-x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmmm(a+1/2,b+1/4,c+1/4)'}, {'hall': '-F 2 2 (x+1/4,y+1/2,z-1/4)', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y+1/2,-z', '-x,y+1/2,z', 'x,-y,z'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Fmmm(a-1/4,b+1/2,c+1/4)'}, {'hall': '-I 2 2c (x,y,z-1/4)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z+1/2', 'x,y,-z+1/2', '-x,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ibam(a,b,c+1/4)'}, {'hall': '-C 2 2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmmm', 'hermann_mauguin_u': 'Cmmm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Cmmm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x,y,-z', '-x+1/2,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Cmmm(a-1/4,b-1/4,c)'}, {'hall': '-I 2 2c (x-1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Ibam(a+1/4,b-1/4,c+1/4)'}, {'hall': '-I 2 2c (z-1/4,x,y)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,z', '-x+1/2,-y,-z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'Ibam(c,a,b+1/4)'}, {'hall': '-C 2 2 (z,x+1/4,y+1/4)', 'hermann_mauguin': 'Cmmm', 'hermann_mauguin_u': 'Cmmm', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Cmmm', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,z', '-x,-y+1/2,-z+1/2', '-x,y,z', 'x,-y+1/2,z', 'x,y,-z+1/2', 'x,y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,z+1/2', '-x,-y,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Cmmm(c-1/4,a-1/4,b)'}, {'hall': '-I 2 2c (z-1/4,x-1/4,y+1/4)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,z', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,z+1/2', '-x,-y,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Ibam(c+1/4,a-1/4,b+1/4)'}, {'hall': '-I 2 2c (y,z-1/4,x)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,z', 'x,-y,-z', '-x,-y+1/2,-z', 'x,-y+1/2,z', 'x,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'Ibam(b,c,a+1/4)'}, {'hall': '-C 2 2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmmm', 'hermann_mauguin_u': 'Cmmm', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Cmmm', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,-y,z', 'x,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y,z+1/2', '-x,y,-z', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,-y,-z', 'x+1/2,-y,z+1/2', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Cmmm(b-1/4,c-1/4,a)'}, {'hall': '-I 2 2c (y+1/4,z-1/4,x-1/4)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,-y+1/2,z', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z+1/2', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Ibam(b+1/4,c-1/4,a+1/4)'}, {'hall': '-C 2c 2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,-y+1/2,z', 'x,y,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,-y,-z', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmcm(b-1/4,c-1/4,a)'}, {'hall': '-C 2c 2 (z,y+1/4,-x-1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y+1/2,z', '-x+1/2,y,-z+1/2', '-x,-y+1/2,-z+1/2', '-x+1/2,y,z', 'x,y,-z+1/2', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,-y,z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', '-x+1/2,y+1/2,z+1/2', 'x,y+1/2,-z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmcm(c-1/4,b-1/4,-a)'}, {'hall': '-C 2c 2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmcm(a-1/4,b-1/4,c)'}, {'hall': '-C 2c 2 (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', 'x,-y,-z+1/2', '-x+1/2,-y+1/2,z', '-x+1/2,-y,-z+1/2', 'x,-y+1/2,z', '-x+1/2,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x,y+1/2,-z', 'x+1/2,-y,-z', '-x,-y+1/2,z+1/2', '-x,-y,-z', 'x+1/2,-y+1/2,z+1/2', '-x,y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmcm(-a-1/4,c-1/4,b)'}, {'hall': '-C 2c 2 (z,x+1/4,y+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x+1/2,-y+1/2,z', '-x,-y+1/2,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x+1/2,-y,z+1/2', '-x,-y,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmcm(c-1/4,a-1/4,b)'}, {'hall': '-C 2c 2 (y+1/4,-x-1/4,z)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y,-z', 'x,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y,-z+1/2', 'x,-y+1/2,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z+1/2', '-x,y+1/2,-z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmcm(b-1/4,-a-1/4,c)'}, {'hall': '-C 2ac 2 (z,x+1/4,y+1/4)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z', '-x+1/2,y,z+1/2', 'x,-y,z+1/2'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x+1/2,-y,z', '-x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,-z+1/2', 'x,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z', '-x+1/2,-y+1/2,z+1/2', '-x,-y,-z', '-x+1/2,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,-z'], 'universal_h_m': 'Cmce(c-1/4,a-1/4,b)'}, {'hall': '-C 2ac 2 (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z', '-x,y,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', 'x,-y,-z+1/2', '-x,-y+1/2,z', '-x+1/2,-y,-z+1/2', 'x+1/2,-y+1/2,z', '-x+1/2,y,z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z', 'x+1/2,-y,-z', '-x+1/2,-y+1/2,z+1/2', '-x,-y,-z', 'x,-y+1/2,z+1/2', '-x,y,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Cmce(-a-1/4,c-1/4,b)'}, {'hall': '-C 2ac 2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x+1/2,y,-z', '-x,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,-y,-z+1/2', 'x,-y+1/2,z+1/2', 'x,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,-y+1/2,z', 'x+1/2,y,-z', '-x,y+1/2,z'], 'universal_h_m': 'Cmce(b-1/4,c-1/4,a)'}, {'hall': '-C 2ac 2 (y+1/4,-x-1/4,z)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y,-z+1/2', '-x,y,z+1/2', 'x+1/2,-y,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x+1/2,y,-z', 'x,-y,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z+1/2', 'x,-y+1/2,z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,-z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z+1/2', 'x+1/2,-y,z', '-x,y,z+1/2'], 'universal_h_m': 'Cmce(b-1/4,-a-1/4,c)'}, {'hall': '-C 2ac 2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z+1/2', '-x,y+1/2,z', 'x,-y,z+1/2'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z+1/2', '-x,y+1/2,z', 'x,-y,z+1/2'], 'universal_h_m': 'Cmce(a-1/4,b-1/4,c)'}, {'hall': '-C 2ac 2 (z,y+1/4,-x-1/4)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y+1/2,z', '-x+1/2,y,-z', '-x,-y+1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x,y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,-y,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', '-x+1/2,y+1/2,z', 'x,y+1/2,-z', 'x+1/2,-y,z'], 'universal_h_m': 'Cmce(c-1/4,b-1/4,-a)'}, {'hall': '-C 2c 2 (z-1/4,x+1/2,y+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,z', '-x+1/2,-y,-z+1/2', '-x,y,z', 'x,-y,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmcm(c+1/2,a-1/4,b+1/4)'}, {'hall': '-C 2c 2 (-x+1/2,z-1/4,y+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', '-x,-y,z', '-x,-y+1/2,-z+1/2', 'x,-y,z', '-x,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', '-x+1/2,-y,z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmcm(-a+1/2,c-1/4,b+1/4)'}, {'hall': '-I 2 2 (x,y,z+1/4)', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z+1/2', 'x,y,-z+1/2', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Immm(a,b,c-1/4)'}, {'hall': '-C 2c 2 (y+1/4,z-1/4,x+1/2)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,-y+1/2,-z', 'x,-y,z', 'x,y,-z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmcm(b+1/2,c-1/4,a+1/4)'}, {'hall': '-C 2c 2 (y+1/4,-x+1/2,z-1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x+1/2,y,-z+1/2', 'x,-y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', 'x,-y,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', '-x,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmcm(b+1/2,-a-1/4,c+1/4)'}, {'hall': '-I 2 2 (x+1/4,y,z)', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x+1/2,-y,-z', 'x,y,-z', '-x+1/2,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Immm(a-1/4,b,c)'}, {'hall': '-C 2c 2 (z-1/4,y+1/4,-x+1/2)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,-y+1/2,z', '-x,y,-z', '-x+1/2,-y+1/2,-z', '-x,y,z', 'x,y,-z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,-y,z+1/2', '-x,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', '-x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmcm(c+1/2,b-1/4,-a+1/4)'}, {'hall': '-C 2c 2 (x+1/2,y+1/4,z-1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmcm(a+1/2,b-1/4,c+1/4)'}, {'hall': '-I 2 2 (x,y+1/4,z)', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y+1/2,-z', 'x,y,-z', '-x,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Immm(a,b-1/4,c)'}, {'hall': '-I 4 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x,-z+1/2', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2'], 'universal_h_m': 'I4/m(a+b,-a+b,c)'}, {'hall': '-P 4 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P4/m', 'hermann_mauguin_u': 'P4/m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'number': 83, 'point_group': '4/m', 'schoenflies': 'C4h^1', 'short_h_m': 'P4/m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z'], 'universal_h_m': 'P4/m(a+b,-a+b,c)'}, {'hall': '-I 4 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x,-z', 'x,y,-z', '-y,x+1/2,-z', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-x,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x,-z+1/2'], 'universal_h_m': 'I4/m(a+b+1/2,-a+b,c)'}, {'hall': '-P 4c (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P42/m', 'hermann_mauguin_u': 'P4_2/m', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2'], 'number': 84, 'point_group': '4/m', 'schoenflies': 'C4h^2', 'short_h_m': 'P4_2/m', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z+1/2'], 'universal_h_m': 'P42/m(a+b,-a+b,c)'}, {'hall': '-I 4 (x+1/2,y,z)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y,-z', '-y+1/2,x+1/2,-z', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z+1/2'], 'universal_h_m': 'I4/m(a+1/2,b,c)'}, {'hall': '-I 4 (x+1/2,y,z+1/4)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z'], 'universal_h_m': 'I4/m(a+1/2,b,c-1/4)'}, {'hall': '-P 4 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P4/m', 'hermann_mauguin_u': 'P4/m', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z'], 'number': 83, 'point_group': '4/m', 'schoenflies': 'C4h^1', 'short_h_m': 'P4/m', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y,-z', '-y+1/2,x,-z', 'x+1/2,y+1/2,z', '-y,x+1/2,z', '-x,-y,z', 'y+1/2,-x,z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z'], 'universal_h_m': 'P4/m(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y,z+1/2', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z'], 'universal_h_m': 'I4/m(a-1/4,b-1/4,c+1/4)'}, {'hall': '-I 4 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z+1/4)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-x,-y,-z+1/2', 'y,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x,-z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-x,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y,-z', '-y+1/2,x+1/2,-z', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y+1/2,-z', '-y,x,-z'], 'universal_h_m': 'I4/m(a+b+1/2,-a+b,c-1/4)'}, {'hall': '-P 4c (1/2*x+1/2*y,-1/2*x+1/2*y,z+1/4)', 'hermann_mauguin': 'P42/m', 'hermann_mauguin_u': 'P4_2/m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z'], 'number': 84, 'point_group': '4/m', 'schoenflies': 'C4h^2', 'short_h_m': 'P4_2/m', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z+1/2', 'y,-x,-z', 'x,y,-z+1/2', '-y,x,-z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z'], 'universal_h_m': 'P42/m(a+b,-a+b,c-1/4)'}, {'hall': '-P 4c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P42/m', 'hermann_mauguin_u': 'P4_2/m', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z+1/2'], 'number': 84, 'point_group': '4/m', 'schoenflies': 'C4h^2', 'short_h_m': 'P4_2/m', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z+1/2', 'x,y,-z', '-y+1/2,x,-z+1/2', 'x+1/2,y+1/2,z', '-y,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2'], 'universal_h_m': 'P42/m(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'y,x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', '-y+1/2,-x,-z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x,-z+1/2', 'y+1/2,x,z+1/2', '-x+1/2,y,z+1/2', '-y+1/2,-x,z+1/2', 'x+1/2,-y,z+1/2', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2', 'y,x+1/2,z+1/2', '-x,y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'I4/mmm(a+b,-a+b,c)'}, {'hall': '-P 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P4/mmm', 'hermann_mauguin_u': 'P4/mmm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 123, 'point_group': '4/mmm', 'schoenflies': 'D4h^1', 'short_h_m': 'P4/mmm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'y,x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P4/mmm(a+b,-a+b,c)'}, {'hall': '-I 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z+1/2', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'y,x,z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', '-y+1/2,-x,-z', 'x+1/2,-y,-z', 'y+1/2,x,-z', '-x+1/2,y,-z', '-x+1/2,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x,-z+1/2', 'y+1/2,x,z', '-x+1/2,y,z', '-y+1/2,-x,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', '-y,-x+1/2,-z', 'x,-y+1/2,-z', 'y,x+1/2,-z', '-x,y+1/2,-z', '-x,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2', 'y,x+1/2,z', '-x,y+1/2,z', '-y,-x+1/2,z', 'x,-y+1/2,z'], 'universal_h_m': 'I4/mcm(a+b,-a+b,c)'}, {'hall': '-P 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P4/mcc', 'hermann_mauguin_u': 'P4/mcc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'number': 124, 'point_group': '4/mmm', 'schoenflies': 'D4h^2', 'short_h_m': 'P4/mcc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z+1/2', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'y,x,z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P4/mcc(a+b,-a+b,c)'}, {'hall': '-I 4 2c (x,y,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y,-z+1/2', '-y,x,-z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'I4/mcm(a,b,c+1/4)'}, {'hall': '-I 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-y,-x,-z', 'x,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x,-z', 'x,y,-z', '-y,x+1/2,-z', 'y+1/2,x+1/2,z', '-x+1/2,y,z', '-y,-x,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y,-z', 'y,x,-z', '-x,y+1/2,-z', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', 'y,x,z', '-x,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y,z', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-y+1/2,-x,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'y,x+1/2,z+1/2', '-x,y,z+1/2', '-y+1/2,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x,-z+1/2', 'y+1/2,x,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'I4/mmm(a+b+1/2,-a+b,c)'}, {'hall': '-P 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P4/mmm', 'hermann_mauguin_u': 'P4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z'], 'number': 123, 'point_group': '4/mmm', 'schoenflies': 'D4h^1', 'short_h_m': 'P4/mmm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y,-z', '-y+1/2,x,-z', 'y,x,z', '-x+1/2,y,z', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-y,x+1/2,z', '-x,-y,z', 'y+1/2,-x,z', '-y,-x,-z', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', 'y+1/2,x+1/2,z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z'], 'universal_h_m': 'P4/mmm(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2c (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x,-z+1/2', '-x+1/2,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'y,x,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'I4/mcm(a-1/4,b-1/4,c+1/4)'}, {'hall': '-I 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-x,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y,-z+1/2', '-y,x,-z+1/2', 'y,x,z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', '-y+1/2,-x,-z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y,-z', '-y+1/2,x,-z', 'y+1/2,x,z', '-x+1/2,y,z', '-y+1/2,-x,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y+1/2,-z', '-y,x+1/2,-z', 'y,x+1/2,z', '-x,y+1/2,z', '-y,-x+1/2,z', 'x,-y+1/2,z'], 'universal_h_m': 'I4/mcm(a+b,-a+b,c+1/4)'}, {'hall': '-P 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z-1/4)', 'hermann_mauguin': 'P4/mcc', 'hermann_mauguin_u': 'P4/mcc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 124, 'point_group': '4/mmm', 'schoenflies': 'D4h^2', 'short_h_m': 'P4/mcc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-x,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y,-z+1/2', '-y,x,-z+1/2', 'y,x,z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P4/mcc(a+b,-a+b,c+1/4)'}, {'hall': '-I 4 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-y,-x,-z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x,-z', 'x,y,-z', '-y,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y,z+1/2', '-y,-x,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', 'y,x,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', 'y,x,z+1/2', '-x,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-y+1/2,-x,-z', 'x+1/2,-y+1/2,-z', 'y,x+1/2,-z', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'y,x+1/2,z', '-x,y,z', '-y+1/2,-x,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-y,-x+1/2,-z', 'x,-y,-z', 'y+1/2,x,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x,-z+1/2', 'y+1/2,x,z', '-x+1/2,y+1/2,z', '-y,-x+1/2,z', 'x,-y,z'], 'universal_h_m': 'I4/mcm(a+b+1/2,-a+b,c)'}, {'hall': '-P 4 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P4/mcc', 'hermann_mauguin_u': 'P4/mcc', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 124, 'point_group': '4/mmm', 'schoenflies': 'D4h^2', 'short_h_m': 'P4/mcc', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y,-z', '-y+1/2,x,-z', 'y,x,z+1/2', '-x+1/2,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-y,x+1/2,z', '-x,-y,z', 'y+1/2,-x,z', '-y,-x,-z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P4/mcc(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2 (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x,-z+1/2', '-x+1/2,y,z', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z', 'y,x,z', 'x+1/2,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-y,-x,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'I4/mmm(a-1/4,b-1/4,c+1/4)'}, {'hall': '-I 4 2 (x+1/2,y,z+1/4)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'I4/mmm(a+1/2,b,c-1/4)'}, {'hall': '-I 4 2c (x+1/2,y,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x,-y,-z', 'y+1/2,x+1/2,-z', '-x,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z+1/2', 'y+1/2,x+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z', 'x+1/2,-y+1/2,z', 'y,x,z'], 'universal_h_m': 'I4/mcm(a+1/2,b,c+1/4)'}, {'hall': '-P 4c 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P42/mcm', 'hermann_mauguin_u': 'P4_2/mcm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'y,x,z+1/2'], 'number': 132, 'point_group': '4/mmm', 'schoenflies': 'D4h^10', 'short_h_m': 'P4_2/mcm', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-y,-x,-z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', 'y,x,z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P42/mcm(a+b,-a+b,c)'}, {'hall': '-I 4 2 (x+1/2,y,z)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'y,x,z+1/2'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x,-y,-z', 'y+1/2,x+1/2,-z', '-x,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y,-z', '-y+1/2,x+1/2,-z', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'I4/mmm(a+1/2,b,c)'}, {'hall': '-P 4c 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P42/mmc', 'hermann_mauguin_u': 'P4_2/mmc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'y,x,z'], 'number': 131, 'point_group': '4/mmm', 'schoenflies': 'D4h^9', 'short_h_m': 'P4_2/mmc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-y,-x,-z', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', 'y,x,z', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z+1/2', 'y+1/2,x+1/2,z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P42/mmc(a+b,-a+b,c)'}, {'hall': '-I 4 2c (x+1/2,y,z)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'y,x,z'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y,-z', '-y+1/2,x+1/2,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z+1/2', 'y+1/2,x+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z+1/2', '-x+1/2,y+1/2,z', '-y,-x,z', 'x+1/2,-y+1/2,z', 'y,x,z'], 'universal_h_m': 'I4/mcm(a+1/2,b,c)'}, {'hall': '-I 4 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z', 'y,x,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-y,-x,-z', 'x,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y,z+1/2', '-y,-x,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y,-z', 'y,x,-z', '-x,y+1/2,-z', '-x,-y,-z+1/2', 'y,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x,-z+1/2', 'y,x,z+1/2', '-x,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-y+1/2,-x,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y,-z', '-y+1/2,x+1/2,-z', 'y,x+1/2,z', '-x,y,z', '-y+1/2,-x,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y+1/2,-z', '-y,x,-z', 'y+1/2,x,z', '-x+1/2,y+1/2,z', '-y,-x+1/2,z', 'x,-y,z'], 'universal_h_m': 'I4/mcm(a+b+1/2,-a+b,c+1/4)'}, {'hall': '-P 4c 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z-1/4)', 'hermann_mauguin': 'P42/mcm', 'hermann_mauguin_u': 'P4_2/mcm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z', 'y,x,z+1/2'], 'number': 132, 'point_group': '4/mmm', 'schoenflies': 'D4h^10', 'short_h_m': 'P4_2/mcm', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-y,-x,-z', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-x,-y,-z+1/2', 'y,-x,-z', 'x,y,-z+1/2', '-y,x,-z', 'y,x,z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P42/mcm(a+b,-a+b,c+1/4)'}, {'hall': '-P 4c 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P42/mcm', 'hermann_mauguin_u': 'P4_2/mcm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', '-x,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y,z', 'y+1/2,x+1/2,z+1/2'], 'number': 132, 'point_group': '4/mmm', 'schoenflies': 'D4h^10', 'short_h_m': 'P4_2/mcm', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z+1/2', 'x,y,-z', '-y+1/2,x,-z+1/2', 'y,x,z+1/2', '-x+1/2,y,z', '-y+1/2,-x+1/2,z+1/2', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-y,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x,z+1/2', '-y,-x,-z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y,z'], 'universal_h_m': 'P42/mcm(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2c (x-1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', '-x,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y,z', 'y+1/2,x+1/2,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', 'x,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-y,-x,z+1/2', 'x,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x,z+1/2', '-x,-y,z+1/2', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z+1/2', 'y,x,-z+1/2', '-x,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', '-x,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y,z', 'y,x,z'], 'universal_h_m': 'I4/mcm(a+1/4,b-1/4,c+1/4)'}, {'hall': '-I 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z+1/4)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-y,-x,-z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', 'y+1/2,x+1/2,z', '-x+1/2,y,z', '-y,-x,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', 'y,x,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z+1/2', 'y,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x,-z+1/2', 'y,x,z', '-x,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y,z', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-y+1/2,-x,-z', 'x+1/2,-y+1/2,-z', 'y,x+1/2,-z', '-x,y,-z', '-x,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y,-z', '-y+1/2,x+1/2,-z', 'y,x+1/2,z+1/2', '-x,y,z+1/2', '-y+1/2,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-y,-x+1/2,-z', 'x,-y,-z', 'y+1/2,x,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y+1/2,-z', '-y,x,-z', 'y+1/2,x,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'I4/mmm(a+b+1/2,-a+b,c-1/4)'}, {'hall': '-P 4c 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z+1/4)', 'hermann_mauguin': 'P42/mmc', 'hermann_mauguin_u': 'P4_2/mmc', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'number': 131, 'point_group': '4/mmm', 'schoenflies': 'D4h^9', 'short_h_m': 'P4_2/mmc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-y,-x,-z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-x,-y,-z+1/2', 'y,-x,-z', 'x,y,-z+1/2', '-y,x,-z', 'y,x,z', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P42/mmc(a+b,-a+b,c-1/4)'}, {'hall': '-P 4c 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P42/mmc', 'hermann_mauguin_u': 'P4_2/mmc', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z'], 'number': 131, 'point_group': '4/mmm', 'schoenflies': 'D4h^9', 'short_h_m': 'P4_2/mmc', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z+1/2', 'x,y,-z', '-y+1/2,x,-z+1/2', 'y,x,z', '-x+1/2,y,z+1/2', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-y,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x,z+1/2', '-y,-x,-z', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', 'y+1/2,x+1/2,z', '-x,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P42/mmc(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2 (x-1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', '-x+1/2,y,z', '-y,-x,z', 'x,-y+1/2,z', 'y+1/2,x+1/2,z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x,z+1/2', '-x,-y,z+1/2', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z', 'y,x,-z', '-x,y+1/2,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', '-x,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y,z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'I4/mmm(a+1/4,b-1/4,c+1/4)'}, {'hall': '-P 6 (1/2*x,1/2*y,1/2*z)', 'hermann_mauguin': 'P6/m', 'hermann_mauguin_u': 'P6/m', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z'], 'number': 175, 'point_group': '6/m', 'schoenflies': 'C6h^1', 'short_h_m': 'P6/m', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z', 'x,y,z+1/2', 'x-y,x,z+1/2', '-y,x-y,z+1/2', '-x,-y,z+1/2', '-x+y,-x,z+1/2', 'y,-x+y,z+1/2', '-x,-y,-z+1/2', '-x+y,-x,-z+1/2', 'y,-x+y,-z+1/2', 'x,y,-z+1/2', 'x-y,x,-z+1/2', '-y,x-y,-z+1/2', 'x+1/2,y,z+1/2', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z+1/2', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z+1/2', 'y+1/2,-x+y,z+1/2', '-x+1/2,-y,-z+1/2', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z+1/2', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z+1/2', '-y+1/2,x-y,-z+1/2', 'x,y+1/2,z+1/2', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z+1/2', 'y,-x+y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z+1/2', '-y,x-y+1/2,-z+1/2', 'x+1/2,y+1/2,z+1/2', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z+1/2', 'y+1/2,-x+y+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z+1/2', '-y+1/2,x-y+1/2,-z+1/2'], 'universal_h_m': 'P6/m(2*a,2*b,2*c)'}, {'hall': '-P 6 (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P6/m', 'hermann_mauguin_u': 'P6/m', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z'], 'number': 175, 'point_group': '6/m', 'schoenflies': 'C6h^1', 'short_h_m': 'P6/m', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z'], 'universal_h_m': 'P6/m(2*a,2*b,c)'}, {'hall': '-P 6c (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P63/m', 'hermann_mauguin_u': 'P6_3/m', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2'], 'number': 176, 'point_group': '6/m', 'schoenflies': 'C6h^2', 'short_h_m': 'P6_3/m', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'x+1/2,y,z', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z+1/2', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z+1/2', 'x,y+1/2,z', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z+1/2', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z+1/2', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z+1/2'], 'universal_h_m': 'P63/m(2*a,2*b,c)'}, {'hall': '-P 6 2 (1/2*x,1/2*y,1/2*z)', 'hermann_mauguin': 'P6/mmm', 'hermann_mauguin_u': 'P6/mmm', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'number': 191, 'point_group': '6/mmm', 'schoenflies': 'D6h^1', 'short_h_m': 'P6/mmm', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-y+1/2,-x,-z', 'x-y+1/2,-y,-z', 'x+1/2,x-y,-z', 'y+1/2,x,-z', '-x+y+1/2,y,-z', '-x+1/2,-x+y,-z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'y+1/2,x,z', '-x+y+1/2,y,z', '-x+1/2,-x+y,z', '-y+1/2,-x,z', 'x-y+1/2,-y,z', 'x+1/2,x-y,z', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-y,-x+1/2,-z', 'x-y,-y+1/2,-z', 'x,x-y+1/2,-z', 'y,x+1/2,-z', '-x+y,y+1/2,-z', '-x,-x+y+1/2,-z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'y,x+1/2,z', '-x+y,y+1/2,z', '-x,-x+y+1/2,z', '-y,-x+1/2,z', 'x-y,-y+1/2,z', 'x,x-y+1/2,z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,-z', 'x-y+1/2,-y+1/2,-z', 'x+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+y+1/2,y+1/2,-z', '-x+1/2,-x+y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,z', '-x+y+1/2,y+1/2,z', '-x+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,z', 'x-y+1/2,-y+1/2,z', 'x+1/2,x-y+1/2,z', 'x,y,z+1/2', 'x-y,x,z+1/2', '-y,x-y,z+1/2', '-x,-y,z+1/2', '-x+y,-x,z+1/2', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z+1/2', '-x+y,-x,-z+1/2', 'y,-x+y,-z+1/2', 'x,y,-z+1/2', 'x-y,x,-z+1/2', '-y,x-y,-z+1/2', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2', 'x+1/2,y,z+1/2', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z+1/2', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z+1/2', 'y+1/2,-x+y,z+1/2', '-y+1/2,-x,-z+1/2', 'x-y+1/2,-y,-z+1/2', 'x+1/2,x-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+y+1/2,y,-z+1/2', '-x+1/2,-x+y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z+1/2', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z+1/2', '-y+1/2,x-y,-z+1/2', 'y+1/2,x,z+1/2', '-x+y+1/2,y,z+1/2', '-x+1/2,-x+y,z+1/2', '-y+1/2,-x,z+1/2', 'x-y+1/2,-y,z+1/2', 'x+1/2,x-y,z+1/2', 'x,y+1/2,z+1/2', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z+1/2', 'y,-x+y+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x-y,-y+1/2,-z+1/2', 'x,x-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x+y,y+1/2,-z+1/2', '-x,-x+y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z+1/2', '-y,x-y+1/2,-z+1/2', 'y,x+1/2,z+1/2', '-x+y,y+1/2,z+1/2', '-x,-x+y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x-y,-y+1/2,z+1/2', 'x,x-y+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z+1/2', 'y+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x-y+1/2,-y+1/2,-z+1/2', 'x+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+y+1/2,y+1/2,-z+1/2', '-x+1/2,-x+y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z+1/2', '-y+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+y+1/2,y+1/2,z+1/2', '-x+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x-y+1/2,-y+1/2,z+1/2', 'x+1/2,x-y+1/2,z+1/2'], 'universal_h_m': 'P6/mmm(2*a,2*b,2*c)'}, {'hall': '-P 6 2 (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P6/mmm', 'hermann_mauguin_u': 'P6/mmm', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'number': 191, 'point_group': '6/mmm', 'schoenflies': 'D6h^1', 'short_h_m': 'P6/mmm', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-y+1/2,-x,-z', 'x-y+1/2,-y,-z', 'x+1/2,x-y,-z', 'y+1/2,x,-z', '-x+y+1/2,y,-z', '-x+1/2,-x+y,-z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'y+1/2,x,z', '-x+y+1/2,y,z', '-x+1/2,-x+y,z', '-y+1/2,-x,z', 'x-y+1/2,-y,z', 'x+1/2,x-y,z', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-y,-x+1/2,-z', 'x-y,-y+1/2,-z', 'x,x-y+1/2,-z', 'y,x+1/2,-z', '-x+y,y+1/2,-z', '-x,-x+y+1/2,-z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'y,x+1/2,z', '-x+y,y+1/2,z', '-x,-x+y+1/2,z', '-y,-x+1/2,z', 'x-y,-y+1/2,z', 'x,x-y+1/2,z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,-z', 'x-y+1/2,-y+1/2,-z', 'x+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+y+1/2,y+1/2,-z', '-x+1/2,-x+y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,z', '-x+y+1/2,y+1/2,z', '-x+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,z', 'x-y+1/2,-y+1/2,z', 'x+1/2,x-y+1/2,z'], 'universal_h_m': 'P6/mmm(2*a,2*b,c)'}, {'hall': '-P 6 2c (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P6/mcc', 'hermann_mauguin_u': 'P6/mcc', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2'], 'number': 192, 'point_group': '6/mmm', 'schoenflies': 'D6h^2', 'short_h_m': 'P6/mcc', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-y+1/2,-x,-z+1/2', 'x-y+1/2,-y,-z+1/2', 'x+1/2,x-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+y+1/2,y,-z+1/2', '-x+1/2,-x+y,-z+1/2', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'y+1/2,x,z+1/2', '-x+y+1/2,y,z+1/2', '-x+1/2,-x+y,z+1/2', '-y+1/2,-x,z+1/2', 'x-y+1/2,-y,z+1/2', 'x+1/2,x-y,z+1/2', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-y,-x+1/2,-z+1/2', 'x-y,-y+1/2,-z+1/2', 'x,x-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x+y,y+1/2,-z+1/2', '-x,-x+y+1/2,-z+1/2', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'y,x+1/2,z+1/2', '-x+y,y+1/2,z+1/2', '-x,-x+y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x-y,-y+1/2,z+1/2', 'x,x-y+1/2,z+1/2', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x-y+1/2,-y+1/2,-z+1/2', 'x+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+y+1/2,y+1/2,-z+1/2', '-x+1/2,-x+y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+y+1/2,y+1/2,z+1/2', '-x+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x-y+1/2,-y+1/2,z+1/2', 'x+1/2,x-y+1/2,z+1/2'], 'universal_h_m': 'P6/mcc(2*a,2*b,c)'}, {'hall': '-P 6c 2 (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P63/mcm', 'hermann_mauguin_u': 'P6_3/mcm', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z', 'x-y,-y,-z+1/2', 'x,x-y,-z', 'y,x,-z+1/2', '-x+y,y,-z', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'y,x,z', '-x+y,y,z+1/2', '-x,-x+y,z', '-y,-x,z+1/2', 'x-y,-y,z', 'x,x-y,z+1/2'], 'number': 193, 'point_group': '6/mmm', 'schoenflies': 'D6h^3', 'short_h_m': 'P6_3/mcm', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z', 'x-y,-y,-z+1/2', 'x,x-y,-z', 'y,x,-z+1/2', '-x+y,y,-z', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'y,x,z', '-x+y,y,z+1/2', '-x,-x+y,z', '-y,-x,z+1/2', 'x-y,-y,z', 'x,x-y,z+1/2', 'x+1/2,y,z', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z+1/2', '-y+1/2,-x,-z', 'x-y+1/2,-y,-z+1/2', 'x+1/2,x-y,-z', 'y+1/2,x,-z+1/2', '-x+y+1/2,y,-z', '-x+1/2,-x+y,-z+1/2', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z+1/2', 'y+1/2,x,z', '-x+y+1/2,y,z+1/2', '-x+1/2,-x+y,z', '-y+1/2,-x,z+1/2', 'x-y+1/2,-y,z', 'x+1/2,x-y,z+1/2', 'x,y+1/2,z', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z+1/2', '-y,-x+1/2,-z', 'x-y,-y+1/2,-z+1/2', 'x,x-y+1/2,-z', 'y,x+1/2,-z+1/2', '-x+y,y+1/2,-z', '-x,-x+y+1/2,-z+1/2', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z+1/2', 'y,x+1/2,z', '-x+y,y+1/2,z+1/2', '-x,-x+y+1/2,z', '-y,-x+1/2,z+1/2', 'x-y,-y+1/2,z', 'x,x-y+1/2,z+1/2', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,-z', 'x-y+1/2,-y+1/2,-z+1/2', 'x+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+y+1/2,y+1/2,-z', '-x+1/2,-x+y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,z', '-x+y+1/2,y+1/2,z+1/2', '-x+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x-y+1/2,-y+1/2,z', 'x+1/2,x-y+1/2,z+1/2'], 'universal_h_m': 'P63/mcm(2*a,2*b,c)'}, {'hall': '-P 6c 2c (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P63/mmc', 'hermann_mauguin_u': 'P6_3/mmc', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'y,x,z+1/2', '-x+y,y,z', '-x,-x+y,z+1/2', '-y,-x,z', 'x-y,-y,z+1/2', 'x,x-y,z'], 'number': 194, 'point_group': '6/mmm', 'schoenflies': 'D6h^4', 'short_h_m': 'P6_3/mmc', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'y,x,z+1/2', '-x+y,y,z', '-x,-x+y,z+1/2', '-y,-x,z', 'x-y,-y,z+1/2', 'x,x-y,z', 'x+1/2,y,z', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z+1/2', '-y+1/2,-x,-z+1/2', 'x-y+1/2,-y,-z', 'x+1/2,x-y,-z+1/2', 'y+1/2,x,-z', '-x+y+1/2,y,-z+1/2', '-x+1/2,-x+y,-z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z+1/2', 'y+1/2,x,z+1/2', '-x+y+1/2,y,z', '-x+1/2,-x+y,z+1/2', '-y+1/2,-x,z', 'x-y+1/2,-y,z+1/2', 'x+1/2,x-y,z', 'x,y+1/2,z', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x-y,-y+1/2,-z', 'x,x-y+1/2,-z+1/2', 'y,x+1/2,-z', '-x+y,y+1/2,-z+1/2', '-x,-x+y+1/2,-z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z+1/2', 'y,x+1/2,z+1/2', '-x+y,y+1/2,z', '-x,-x+y+1/2,z+1/2', '-y,-x+1/2,z', 'x-y,-y+1/2,z+1/2', 'x,x-y+1/2,z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x-y+1/2,-y+1/2,-z', 'x+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+y+1/2,y+1/2,-z+1/2', '-x+1/2,-x+y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+y+1/2,y+1/2,z', '-x+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,z', 'x-y+1/2,-y+1/2,z+1/2', 'x+1/2,x-y+1/2,z'], 'universal_h_m': 'P63/mmc(2*a,2*b,c)'}, {'hall': '-F 2 2 3 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Fm-3', 'hermann_mauguin_u': 'Fm-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2'], 'number': 202, 'point_group': 'm-3', 'schoenflies': 'Th^3', 'short_h_m': 'Fm-3', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', '-z+1/2,-x+1/2,-y+1/2', 'z,x,-y+1/2', '-z+1/2,x,y', 'z,-x+1/2,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z,x', 'y,-z+1/2,x', 'y,z,-x+1/2', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z', 'z,x+1/2,y+1/2', '-z+1/2,-x,y+1/2', 'z,-x,-y', '-z+1/2,x+1/2,-y', 'y,z+1/2,x+1/2', 'y,-z,-x', '-y+1/2,z+1/2,-x', '-y+1/2,-z,x+1/2', '-x+1/2,-y,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', '-z+1/2,-x,-y', 'z,x+1/2,-y', '-z+1/2,x+1/2,y+1/2', 'z,-x,y+1/2', '-y+1/2,-z,-x', '-y+1/2,z+1/2,x+1/2', 'y,-z,x+1/2', 'y,z+1/2,-x', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y,-z', 'z+1/2,x,y+1/2', '-z,-x+1/2,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x,-y', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/2,-x', '-y,z,-x', '-y,-z+1/2,x+1/2', '-x,-y+1/2,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z,-x+1/2,-y', 'z+1/2,x,-y', '-z,x,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y,-z+1/2,-x', '-y,z,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z,-x', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z+1/2,x+1/2,y', '-z,-x,y', 'z+1/2,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y+1/2,z+1/2,x', 'y+1/2,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y,-z,x', '-x,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z', '-z,-x,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z,x+1/2,y', 'z+1/2,-x,y', '-y,-z,-x+1/2', '-y,z+1/2,x', 'y+1/2,-z,x', 'y+1/2,z+1/2,-x+1/2'], 'universal_h_m': 'Fm-3(a-1/4,b-1/4,c-1/4)'}, {'hall': '-I 2 2 3 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Im-3', 'hermann_mauguin_u': 'Im-3', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2', '-z,-x,-y', 'z+1/2,x+1/2,-y', '-z,x+1/2,y+1/2', 'z+1/2,-x,y+1/2', '-y,-z,-x', '-y,z+1/2,x+1/2', 'y+1/2,-z,x+1/2', 'y+1/2,z+1/2,-x'], 'number': 204, 'point_group': 'm-3', 'schoenflies': 'Th^5', 'short_h_m': 'Im-3', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', '-z+1/2,-x+1/2,-y+1/2', 'z,x,-y+1/2', '-z+1/2,x,y', 'z,-x+1/2,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z,x', 'y,-z+1/2,x', 'y,z,-x+1/2', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z', 'z+1/2,x+1/2,y+1/2', '-z,-x,y+1/2', 'z+1/2,-x,-y', '-z,x+1/2,-y', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z,-x', '-y,z+1/2,-x', '-y,-z,x+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2', '-z,-x,-y', 'z+1/2,x+1/2,-y', '-z,x+1/2,y+1/2', 'z+1/2,-x,y+1/2', '-y,-z,-x', '-y,z+1/2,x+1/2', 'y+1/2,-z,x+1/2', 'y+1/2,z+1/2,-x'], 'universal_h_m': 'Im-3(a-1/4,b-1/4,c-1/4)'}, {'hall': '-F 4a 2 3 (x-1/4,y-1/4,z-1/4)', 'hermann_mauguin': 'Fm-3c', 'hermann_mauguin_u': 'Fm-3c', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'number': 226, 'point_group': 'm-3m', 'schoenflies': 'Oh^6', 'short_h_m': 'Fm-3c', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y+1/2,-z+1/2', 'y+1/2,x,-z+1/2', '-x,y+1/2,-z+1/2', '-y+1/2,-x,-z+1/2', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x+1/2,-y+1/2', 'x+1/2,z,-y+1/2', '-z,x+1/2,-y+1/2', '-x+1/2,-z,-y+1/2', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x+1/2', '-z,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y,z', '-y,-x+1/2,z', 'x+1/2,-y,z', 'y,x+1/2,z', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x,y', '-x,-z+1/2,y', 'z+1/2,-x,y', 'x,z+1/2,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y,x', 'y,z,-x+1/2', '-z+1/2,y,-x', 'z+1/2,-y,-x', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z', '-x,y,-z', '-y+1/2,-x+1/2,-z', 'z,x+1/2,y+1/2', '-x,z+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'x,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y', '-z,x,-y', '-x+1/2,-z+1/2,-y', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', 'z,y+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-z,-y,-x', '-y+1/2,-z,x+1/2', 'z,-y,x', '-z,y,x', '-x+1/2,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y,-z', '-y+1/2,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y,x,z+1/2', '-z+1/2,-x,-y', 'x+1/2,-z,-y', 'z+1/2,x,-y', '-x+1/2,z,-y', '-z+1/2,x+1/2,y+1/2', '-x,-z,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x,z,y+1/2', '-y+1/2,-z,-x', '-y+1/2,z,x', '-z+1/2,-y,x', 'y+1/2,-z,x', 'z+1/2,y+1/2,x+1/2', 'y,z+1/2,-x', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', 'z+1/2,x,y+1/2', '-x+1/2,z,y+1/2', '-z+1/2,-x,y+1/2', 'x+1/2,-z,y+1/2', 'z+1/2,-x+1/2,-y', 'x,z,-y', '-z+1/2,x+1/2,-y', '-x,-z,-y', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', 'z+1/2,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x', '-y,-z+1/2,x+1/2', 'z+1/2,-y+1/2,x', '-z+1/2,y+1/2,x', '-x,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y+1/2,-z', '-y,x+1/2,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z,-x+1/2,-y', 'x,-z+1/2,-y', 'z,x+1/2,-y', '-x,z+1/2,-y', '-z,x,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z,-x,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y,-z+1/2,-x', '-y,z+1/2,x', '-z,-y+1/2,x', 'y,-z+1/2,x', 'z,y,x+1/2', 'y+1/2,z,-x', '-z,y,-x+1/2', 'z,-y,-x+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y,-z+1/2', 'y,x+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-y,-x+1/2,-z+1/2', 'z+1/2,x+1/2,y', '-x+1/2,z+1/2,y', '-z+1/2,-x+1/2,y', 'x+1/2,-z+1/2,y', 'z+1/2,-x,-y+1/2', 'x,z+1/2,-y+1/2', '-z+1/2,x,-y+1/2', '-x,-z+1/2,-y+1/2', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', 'z+1/2,y+1/2,-x', '-y+1/2,z+1/2,-x', '-z+1/2,-y,-x+1/2', '-y,-z,x', 'z+1/2,-y,x+1/2', '-z+1/2,y,x+1/2', '-x,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y,-z+1/2', '-y,x,-z+1/2', '-x,y+1/2,z', '-y+1/2,-x,z', 'x,-y+1/2,z', 'y+1/2,x,z', '-z,-x,-y+1/2', 'x,-z,-y+1/2', 'z,x,-y+1/2', '-x,z,-y+1/2', '-z,x+1/2,y', '-x+1/2,-z,y', 'z,-x+1/2,y', 'x+1/2,z,y', '-y,-z,-x+1/2', '-y,z,x+1/2', '-z,-y,x+1/2', 'y,-z,x+1/2', 'z,y+1/2,x', 'y+1/2,z+1/2,-x+1/2', '-z,y+1/2,-x', 'z,-y+1/2,-x'], 'universal_h_m': 'Fm-3c(a+1/4,b+1/4,c+1/4)'}, {'hall': '-I 4 2 3 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Im-3m', 'hermann_mauguin_u': 'Im-3m', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x+1/2,-y+1/2', 'x,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x', '-z+1/2,y,x', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z,-x,-y', 'x+1/2,-z,-y', 'z+1/2,x+1/2,-y', '-x,z+1/2,-y', '-z,x+1/2,y+1/2', '-x,-z,y+1/2', 'z+1/2,-x,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y,-z,-x', '-y,z+1/2,x+1/2', '-z,-y,x+1/2', 'y+1/2,-z,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x', '-z,y+1/2,-x', 'z+1/2,-y,-x'], 'number': 229, 'point_group': 'm-3m', 'schoenflies': 'Oh^9', 'short_h_m': 'Im-3m', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x+1/2,-y+1/2', 'x,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x', '-z+1/2,y,x', '-x+1/2,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x,-z+1/2', '-x+1/2,y,z', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z', 'y,x,z', '-z+1/2,-x+1/2,-y+1/2', 'x,-z+1/2,-y+1/2', 'z,x,-y+1/2', '-x+1/2,z,-y+1/2', '-z+1/2,x,y', '-x+1/2,-z+1/2,y', 'z,-x+1/2,y', 'x,z,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z,x', '-z+1/2,-y+1/2,x', 'y,-z+1/2,x', 'z,y,x', 'y,z,-x+1/2', '-z+1/2,y,-x+1/2', 'z,-y+1/2,-x+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-y,-x,-z', 'z+1/2,x+1/2,y+1/2', '-x,z+1/2,y+1/2', '-z,-x,y+1/2', 'x+1/2,-z,y+1/2', 'z+1/2,-x,-y', 'x+1/2,z+1/2,-y', '-z,x+1/2,-y', '-x,-z,-y', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z,-x', 'z+1/2,y+1/2,-x', '-y,z+1/2,-x', '-z,-y,-x', '-y,-z,x+1/2', 'z+1/2,-y,x+1/2', '-z,y+1/2,x+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z,-x,-y', 'x+1/2,-z,-y', 'z+1/2,x+1/2,-y', '-x,z+1/2,-y', '-z,x+1/2,y+1/2', '-x,-z,y+1/2', 'z+1/2,-x,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y,-z,-x', '-y,z+1/2,x+1/2', '-z,-y,x+1/2', 'y+1/2,-z,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x', '-z,y+1/2,-x', 'z+1/2,-y,-x'], 'universal_h_m': 'Im-3m(a-1/4,b-1/4,c-1/4)'}, {'hall': '-F 4 2 3 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Fm-3m', 'hermann_mauguin_u': 'Fm-3m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z', '-z+1/2,-x+1/2,-y+1/2', 'x,-z,-y', 'z+1/2,x+1/2,-y+1/2', '-x,z,-y', '-z+1/2,x+1/2,y+1/2', '-x,-z,y', 'z+1/2,-x+1/2,y+1/2', 'x,z,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z,-y,x', 'y+1/2,-z+1/2,x+1/2', 'z,y,x', 'y+1/2,z+1/2,-x+1/2', '-z,y,-x', 'z,-y,-x'], 'number': 225, 'point_group': 'm-3m', 'schoenflies': 'Oh^5', 'short_h_m': 'Fm-3m', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x+1/2,-y+1/2', 'x,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x', '-z+1/2,y,x', '-x+1/2,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x,-z+1/2', '-x+1/2,y,z', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z', 'y,x,z', '-z+1/2,-x+1/2,-y+1/2', 'x,-z+1/2,-y+1/2', 'z,x,-y+1/2', '-x+1/2,z,-y+1/2', '-z+1/2,x,y', '-x+1/2,-z+1/2,y', 'z,-x+1/2,y', 'x,z,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z,x', '-z+1/2,-y+1/2,x', 'y,-z+1/2,x', 'z,y,x', 'y,z,-x+1/2', '-z+1/2,y,-x+1/2', 'z,-y+1/2,-x+1/2', 'x,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'y,-x,z+1/2', 'x,-y,-z', 'y,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x,-z', 'z,x+1/2,y+1/2', '-x+1/2,z+1/2,y+1/2', '-z+1/2,-x,y+1/2', 'x,-z,y+1/2', 'z,-x,-y', 'x,z+1/2,-y', '-z+1/2,x+1/2,-y', '-x+1/2,-z,-y', 'y,z+1/2,x+1/2', 'y,-z,-x', 'z,y+1/2,-x', '-y+1/2,z+1/2,-x', '-z+1/2,-y,-x', '-y+1/2,-z,x+1/2', 'z,-y,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y,-z', 'y,-x,-z', 'x,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x,z+1/2', 'x,-y,z+1/2', 'y,x+1/2,z+1/2', '-z+1/2,-x,-y', 'x,-z,-y', 'z,x+1/2,-y', '-x+1/2,z+1/2,-y', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z,y+1/2', 'z,-x,y+1/2', 'x,z+1/2,y+1/2', '-y+1/2,-z,-x', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y,x+1/2', 'y,-z,x+1/2', 'z,y+1/2,x+1/2', 'y,z+1/2,-x', '-z+1/2,y+1/2,-x', 'z,-y,-x', 'x+1/2,y,z+1/2', '-y,x,z+1/2', '-x,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x,-z', '-x,y,-z', '-y,-x+1/2,-z', 'z+1/2,x,y+1/2', '-x,z,y+1/2', '-z,-x+1/2,y+1/2', 'x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,-y', 'x+1/2,z,-y', '-z,x,-y', '-x,-z+1/2,-y', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/2,-x', 'z+1/2,y,-x', '-y,z,-x', '-z,-y+1/2,-x', '-y,-z+1/2,x+1/2', 'z+1/2,-y+1/2,x+1/2', '-z,y,x+1/2', '-x,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y,-z', '-y,x,-z', '-x,y,z+1/2', '-y,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x,z+1/2', '-z,-x+1/2,-y', 'x+1/2,-z+1/2,-y', 'z+1/2,x,-y', '-x,z,-y', '-z,x,y+1/2', '-x,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z,y+1/2', '-y,-z+1/2,-x', '-y,z,x+1/2', '-z,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y,x+1/2', 'y+1/2,z,-x', '-z,y,-x', 'z+1/2,-y+1/2,-x', 'x+1/2,y+1/2,z', '-y,x+1/2,z', '-x,-y,z', 'y+1/2,-x,z', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x,-z+1/2', 'z+1/2,x+1/2,y', '-x,z+1/2,y', '-z,-x,y', 'x+1/2,-z,y', 'z+1/2,-x,-y+1/2', 'x+1/2,z+1/2,-y+1/2', '-z,x+1/2,-y+1/2', '-x,-z,-y+1/2', 'y+1/2,z+1/2,x', 'y+1/2,-z,-x+1/2', 'z+1/2,y+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-z,-y,-x+1/2', '-y,-z,x', 'z+1/2,-y,x', '-z,y+1/2,x', '-x,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z', '-z,-x,-y+1/2', 'x+1/2,-z,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x,z+1/2,-y+1/2', '-z,x+1/2,y', '-x,-z,y', 'z+1/2,-x,y', 'x+1/2,z+1/2,y', '-y,-z,-x+1/2', '-y,z+1/2,x', '-z,-y,x', 'y+1/2,-z,x', 'z+1/2,y+1/2,x', 'y+1/2,z+1/2,-x+1/2', '-z,y+1/2,-x+1/2', 'z+1/2,-y,-x+1/2'], 'universal_h_m': 'Fm-3m(a-1/4,b-1/4,c-1/4)'}, {'hall': ' P 4 -2ab (x,y,1/2*z)', 'hermann_mauguin': 'P4bm', 'hermann_mauguin_u': 'P4bm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z', 'x,y,z+1/2', '-y,x,z+1/2', '-x,-y,z+1/2', 'y,-x,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 100, 'point_group': '4mm', 'schoenflies': 'C4v^2', 'short_h_m': 'P4bm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z', 'x,y,z+1/2', '-y,x,z+1/2', '-x,-y,z+1/2', 'y,-x,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P4bm(a,b,2*c)'}, {'hall': ' C -2yc (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'C1c1', 'hermann_mauguin_u': 'C1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cc', 'symops': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,z', 'x+1/4,y+1/2,z+3/4', 'x+1/4,-y+1/2,z+1/4', 'x+3/4,y+1/2,z+1/4', 'x+3/4,-y+1/2,z+3/4'], 'universal_h_m': 'C1c1(2*a+c,b,c)'}, {'hall': ' P 2c -2 (1/2*x,y,z)', 'hermann_mauguin': 'Pmc21', 'hermann_mauguin_u': 'Pmc2_1', 'ncsym': ['x,y,z', '-x,y,z', 'x,-y,z+1/2', '-x,-y,z+1/2'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pmc2_1', 'symops': ['x,y,z', '-x,y,z', 'x,-y,z+1/2', '-x,-y,z+1/2', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,-y,z+1/2', '-x+1/2,-y,z+1/2'], 'universal_h_m': 'Pmc21(2*a,b,c)'}, {'hall': ' C 2 -2 (1/2*z,x,y)', 'hermann_mauguin': 'Cmm2', 'hermann_mauguin_u': 'Cmm2', 'ncsym': ['x,y,z', 'x,-y,z', 'x,y,-z', 'x,-y,-z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Cmm2', 'symops': ['x,y,z', 'x,-y,z', 'x,y,-z', 'x,-y,-z', 'x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2'], 'universal_h_m': 'Cmm2(2*c,a,b)'}, {'hall': '-P 2ybc (-1/4*x+1/2*z,1/2*x,y)', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', '-x+1/4,-y,z+1/2', '-x,-y,-z', 'x-1/4,y,-z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', '-x+1/4,-y,z+1/2', '-x,-y,-z', 'x-1/4,y,-z-1/2', 'x+3/4,y+1/2,z', '-x+1,-y+1/2,z+1/2', '-x+3/4,-y+1/2,-z', 'x+1/2,y+1/2,-z-1/2', 'x+1/4,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/4,-y+1/2,-z', 'x,y+1/2,-z-1/2', 'x+1/2,y,z', '-x+3/4,-y,z+1/2', '-x+1/2,-y,-z', 'x+1/4,y,-z-1/2'], 'universal_h_m': 'P121/c1(2*c,2*a+c,b)'}, {'hall': '-P 2a 2a (1/2*y,z,x)', 'hermann_mauguin': 'Pmma', 'hermann_mauguin_u': 'Pmma', 'ncsym': ['x,y,z', '-x,y,z', 'x,y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,-z', '-x,-y,z-1/2', 'x,-y,z-1/2'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmma', 'symops': ['x,y,z', '-x,y,z', 'x,y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,-z', '-x,-y,z-1/2', 'x,-y,z-1/2', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z', 'x+1/2,-y,-z', '-x+1/2,-y,z-1/2', 'x+1/2,-y,z-1/2'], 'universal_h_m': 'Pmma(2*b,c,a)'}, {'hall': '-P 2a 2a (1/2*y,z+1/3,x-1/4)', 'hermann_mauguin': 'Pmma', 'hermann_mauguin_u': 'Pmma', 'ncsym': ['x,y,z', '-x,y,z', 'x,y,-z', '-x,y,-z', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,y,-z', '-x+1/2,y,-z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmma', 'symops': ['x,y,z', '-x,y,z', 'x,y,-z', '-x,y,-z', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,y,-z', '-x+1/2,y,-z', '-x,-y+2/3,-z+1/2', 'x,-y+2/3,-z+1/2', '-x,-y+2/3,z+1/2', 'x,-y+2/3,z+1/2', '-x+1/2,-y+2/3,-z+1/2', 'x+1/2,-y+2/3,-z+1/2', '-x+1/2,-y+2/3,z+1/2', 'x+1/2,-y+2/3,z+1/2'], 'universal_h_m': 'Pmma(2*b+1/4,c,a-1/3)'}, {'hall': '-P 2yc (x,1/2*y,z)', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', 'x,y+1/2,z', '-x,y+1/2,-z+1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', 'x,y+1/2,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y,z+1/2', '-x,-y+1/2,-z', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'P12/c1(a,2*b,c)'}, {'hall': '-P 2 2 (1/2*x,1/2*y,z)', 'hermann_mauguin': 'Pmmm', 'hermann_mauguin_u': 'Pmmm', 'ncsym': ['x,y,z', '-x,y,z', 'x,-y,z', '-x,-y,z', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,-y,z', '-x+1/2,-y,z'], 'number': 47, 'point_group': 'mmm', 'schoenflies': 'D2h^1', 'short_h_m': 'Pmmm', 'symops': ['x,y,z', '-x,y,z', 'x,-y,z', '-x,-y,z', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,-y,z', '-x+1/2,-y,z', 'x,y+1/2,z', '-x,y+1/2,z', 'x,-y+1/2,z', '-x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x,-y,-z', '-x,y,-z', 'x,y,-z', '-x+1/2,-y,-z', 'x+1/2,-y,-z', '-x+1/2,y,-z', 'x+1/2,y,-z', '-x,-y+1/2,-z', 'x,-y+1/2,-z', '-x,y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Pmmm(2*a,2*b,c)'}, {'hall': ' P 2yb (x+1/4,y,z)', 'hermann_mauguin': 'P1211', 'hermann_mauguin_u': 'P12_11', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'P1211(a-1/4,b,c)'}, {'hall': '-P 2ac 2n (z,x,y+1/4)', 'hermann_mauguin': 'Pnma', 'hermann_mauguin_u': 'Pnma', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y,-z', '-x+1/2,y+1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pnma', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'Pnma(c,a-1/4,b)'}][source]
                                                                                    +SYMM_OPS = [{'hall': ' P 1', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z'], 'universal_h_m': 'P1'}, {'hall': '-P 1', 'hermann_mauguin': 'P-1', 'hermann_mauguin_u': 'P-1', 'ncsym': ['x,y,z', '-x,-y,-z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'P-1', 'symops': ['x,y,z', '-x,-y,-z'], 'universal_h_m': 'P-1'}, {'hall': ' P 2y', 'hermann_mauguin': 'P121', 'hermann_mauguin_u': 'P121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', '-x,y,-z'], 'universal_h_m': 'P121'}, {'hall': ' P 2', 'hermann_mauguin': 'P112', 'hermann_mauguin_u': 'P112', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', '-x,-y,z'], 'universal_h_m': 'P112'}, {'hall': ' P 2x', 'hermann_mauguin': 'P211', 'hermann_mauguin_u': 'P211', 'ncsym': ['x,y,z', 'x,-y,-z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', 'x,-y,-z'], 'universal_h_m': 'P211'}, {'hall': ' P 2yb', 'hermann_mauguin': 'P1211', 'hermann_mauguin_u': 'P12_11', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', '-x,y+1/2,-z'], 'universal_h_m': 'P1211'}, {'hall': ' P 2c', 'hermann_mauguin': 'P1121', 'hermann_mauguin_u': 'P112_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', '-x,-y,z+1/2'], 'universal_h_m': 'P1121'}, {'hall': ' P 2xa', 'hermann_mauguin': 'P2111', 'hermann_mauguin_u': 'P2_111', 'ncsym': ['x,y,z', 'x+1/2,-y,-z'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', 'x+1/2,-y,-z'], 'universal_h_m': 'P2111'}, {'hall': ' C 2y', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,y,-z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'C121'}, {'hall': ' A 2y', 'hermann_mauguin': 'A121', 'hermann_mauguin_u': 'A121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'A2', 'symops': ['x,y,z', '-x,y,-z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'A121'}, {'hall': ' I 2y', 'hermann_mauguin': 'I121', 'hermann_mauguin_u': 'I121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'I2', 'symops': ['x,y,z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'I121'}, {'hall': ' A 2', 'hermann_mauguin': 'A112', 'hermann_mauguin_u': 'A112', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'A2', 'symops': ['x,y,z', '-x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2'], 'universal_h_m': 'A112'}, {'hall': ' B 2', 'hermann_mauguin': 'B112', 'hermann_mauguin_u': 'B112', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'B2', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2'], 'universal_h_m': 'B112'}, {'hall': ' I 2', 'hermann_mauguin': 'I112', 'hermann_mauguin_u': 'I112', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'I2', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'I112'}, {'hall': ' B 2x', 'hermann_mauguin': 'B211', 'hermann_mauguin_u': 'B211', 'ncsym': ['x,y,z', 'x,-y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'B2', 'symops': ['x,y,z', 'x,-y,-z', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z+1/2'], 'universal_h_m': 'B211'}, {'hall': ' C 2x', 'hermann_mauguin': 'C211', 'hermann_mauguin_u': 'C211', 'ncsym': ['x,y,z', 'x,-y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', 'x,-y,-z', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z'], 'universal_h_m': 'C211'}, {'hall': ' I 2x', 'hermann_mauguin': 'I211', 'hermann_mauguin_u': 'I211', 'ncsym': ['x,y,z', 'x,-y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'I2', 'symops': ['x,y,z', 'x,-y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2'], 'universal_h_m': 'I211'}, {'hall': ' P -2y', 'hermann_mauguin': 'P1m1', 'hermann_mauguin_u': 'P1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', 'x,-y,z'], 'universal_h_m': 'P1m1'}, {'hall': ' P -2', 'hermann_mauguin': 'P11m', 'hermann_mauguin_u': 'P11m', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', 'x,y,-z'], 'universal_h_m': 'P11m'}, {'hall': ' P -2x', 'hermann_mauguin': 'Pm11', 'hermann_mauguin_u': 'Pm11', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', '-x,y,z'], 'universal_h_m': 'Pm11'}, {'hall': ' P -2yc', 'hermann_mauguin': 'P1c1', 'hermann_mauguin_u': 'P1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', 'x,-y,z+1/2'], 'universal_h_m': 'P1c1'}, {'hall': ' P -2yac', 'hermann_mauguin': 'P1n1', 'hermann_mauguin_u': 'P1n1', 'ncsym': ['x,y,z', 'x+1/2,-y,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pn', 'symops': ['x,y,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P1n1'}, {'hall': ' P -2ya', 'hermann_mauguin': 'P1a1', 'hermann_mauguin_u': 'P1a1', 'ncsym': ['x,y,z', 'x+1/2,-y,z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pa', 'symops': ['x,y,z', 'x+1/2,-y,z'], 'universal_h_m': 'P1a1'}, {'hall': ' P -2a', 'hermann_mauguin': 'P11a', 'hermann_mauguin_u': 'P11a', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pa', 'symops': ['x,y,z', 'x+1/2,y,-z'], 'universal_h_m': 'P11a'}, {'hall': ' P -2ab', 'hermann_mauguin': 'P11n', 'hermann_mauguin_u': 'P11n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'P11n'}, {'hall': ' P -2b', 'hermann_mauguin': 'P11b', 'hermann_mauguin_u': 'P11b', 'ncsym': ['x,y,z', 'x,y+1/2,-z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pb', 'symops': ['x,y,z', 'x,y+1/2,-z'], 'universal_h_m': 'P11b'}, {'hall': ' P -2xb', 'hermann_mauguin': 'Pb11', 'hermann_mauguin_u': 'Pb11', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pb', 'symops': ['x,y,z', '-x,y+1/2,z'], 'universal_h_m': 'Pb11'}, {'hall': ' P -2xbc', 'hermann_mauguin': 'Pn11', 'hermann_mauguin_u': 'Pn11', 'ncsym': ['x,y,z', '-x,y+1/2,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pn', 'symops': ['x,y,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Pn11'}, {'hall': ' P -2xc', 'hermann_mauguin': 'Pc11', 'hermann_mauguin_u': 'Pc11', 'ncsym': ['x,y,z', '-x,y,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', '-x,y,z+1/2'], 'universal_h_m': 'Pc11'}, {'hall': ' C -2y', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'C1m1'}, {'hall': ' A -2y', 'hermann_mauguin': 'A1m1', 'hermann_mauguin_u': 'A1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Am', 'symops': ['x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'A1m1'}, {'hall': ' I -2y', 'hermann_mauguin': 'I1m1', 'hermann_mauguin_u': 'I1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Im', 'symops': ['x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'I1m1'}, {'hall': ' A -2', 'hermann_mauguin': 'A11m', 'hermann_mauguin_u': 'A11m', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Am', 'symops': ['x,y,z', 'x,y,-z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'A11m'}, {'hall': ' B -2', 'hermann_mauguin': 'B11m', 'hermann_mauguin_u': 'B11m', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Bm', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'B11m'}, {'hall': ' I -2', 'hermann_mauguin': 'I11m', 'hermann_mauguin_u': 'I11m', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Im', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'I11m'}, {'hall': ' B -2x', 'hermann_mauguin': 'Bm11', 'hermann_mauguin_u': 'Bm11', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Bm', 'symops': ['x,y,z', '-x,y,z', 'x+1/2,y,z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'Bm11'}, {'hall': ' C -2x', 'hermann_mauguin': 'Cm11', 'hermann_mauguin_u': 'Cm11', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x,y,z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'Cm11'}, {'hall': ' I -2x', 'hermann_mauguin': 'Im11', 'hermann_mauguin_u': 'Im11', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Im', 'symops': ['x,y,z', '-x,y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Im11'}, {'hall': ' C -2yc', 'hermann_mauguin': 'C1c1', 'hermann_mauguin_u': 'C1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cc', 'symops': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'C1c1'}, {'hall': ' A -2yab', 'hermann_mauguin': 'A1n1', 'hermann_mauguin_u': 'A1n1', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'An', 'symops': ['x,y,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'A1n1'}, {'hall': ' I -2ya', 'hermann_mauguin': 'I1a1', 'hermann_mauguin_u': 'I1a1', 'ncsym': ['x,y,z', 'x+1/2,-y,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ia', 'symops': ['x,y,z', 'x+1/2,-y,z', 'x+1/2,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'I1a1'}, {'hall': ' A -2ya', 'hermann_mauguin': 'A1a1', 'hermann_mauguin_u': 'A1a1', 'ncsym': ['x,y,z', 'x+1/2,-y,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Aa', 'symops': ['x,y,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'A1a1'}, {'hall': ' C -2yac', 'hermann_mauguin': 'C1n1', 'hermann_mauguin_u': 'C1n1', 'ncsym': ['x,y,z', 'x+1/2,-y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cn', 'symops': ['x,y,z', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'C1n1'}, {'hall': ' I -2yc', 'hermann_mauguin': 'I1c1', 'hermann_mauguin_u': 'I1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ic', 'symops': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1'], 'universal_h_m': 'I1c1'}, {'hall': ' A -2a', 'hermann_mauguin': 'A11a', 'hermann_mauguin_u': 'A11a', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Aa', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'A11a'}, {'hall': ' B -2ab', 'hermann_mauguin': 'B11n', 'hermann_mauguin_u': 'B11n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Bn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1,y+1/2,-z+1/2'], 'universal_h_m': 'B11n'}, {'hall': ' I -2b', 'hermann_mauguin': 'I11b', 'hermann_mauguin_u': 'I11b', 'ncsym': ['x,y,z', 'x,y+1/2,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ib', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2'], 'universal_h_m': 'I11b'}, {'hall': ' B -2b', 'hermann_mauguin': 'B11b', 'hermann_mauguin_u': 'B11b', 'ncsym': ['x,y,z', 'x,y+1/2,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Bb', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'B11b'}, {'hall': ' A -2ab', 'hermann_mauguin': 'A11n', 'hermann_mauguin_u': 'A11n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'An', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2'], 'universal_h_m': 'A11n'}, {'hall': ' I -2a', 'hermann_mauguin': 'I11a', 'hermann_mauguin_u': 'I11a', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ia', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1,y+1/2,-z+1/2'], 'universal_h_m': 'I11a'}, {'hall': ' B -2xb', 'hermann_mauguin': 'Bb11', 'hermann_mauguin_u': 'Bb11', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Bb', 'symops': ['x,y,z', '-x,y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Bb11'}, {'hall': ' C -2xac', 'hermann_mauguin': 'Cn11', 'hermann_mauguin_u': 'Cn11', 'ncsym': ['x,y,z', '-x+1/2,y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cn', 'symops': ['x,y,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x+1,y+1/2,z+1/2'], 'universal_h_m': 'Cn11'}, {'hall': ' I -2xc', 'hermann_mauguin': 'Ic11', 'hermann_mauguin_u': 'Ic11', 'ncsym': ['x,y,z', '-x,y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ic', 'symops': ['x,y,z', '-x,y,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,z+1'], 'universal_h_m': 'Ic11'}, {'hall': ' C -2xc', 'hermann_mauguin': 'Cc11', 'hermann_mauguin_u': 'Cc11', 'ncsym': ['x,y,z', '-x,y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cc', 'symops': ['x,y,z', '-x,y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Cc11'}, {'hall': ' B -2xab', 'hermann_mauguin': 'Bn11', 'hermann_mauguin_u': 'Bn11', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Bn', 'symops': ['x,y,z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x+1,y+1/2,z+1/2'], 'universal_h_m': 'Bn11'}, {'hall': ' I -2xb', 'hermann_mauguin': 'Ib11', 'hermann_mauguin_u': 'Ib11', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ib', 'symops': ['x,y,z', '-x,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1,z+1/2'], 'universal_h_m': 'Ib11'}, {'hall': '-P 2y', 'hermann_mauguin': 'P12/m1', 'hermann_mauguin_u': 'P12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'universal_h_m': 'P12/m1'}, {'hall': '-P 2', 'hermann_mauguin': 'P112/m', 'hermann_mauguin_u': 'P112/m', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'universal_h_m': 'P112/m'}, {'hall': '-P 2x', 'hermann_mauguin': 'P2/m11', 'hermann_mauguin_u': 'P2/m11', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'universal_h_m': 'P2/m11'}, {'hall': '-P 2yb', 'hermann_mauguin': 'P121/m1', 'hermann_mauguin_u': 'P12_1/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y-1/2,z'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y-1/2,z'], 'universal_h_m': 'P121/m1'}, {'hall': '-P 2c', 'hermann_mauguin': 'P1121/m', 'hermann_mauguin_u': 'P112_1/m', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z-1/2'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z-1/2'], 'universal_h_m': 'P1121/m'}, {'hall': '-P 2xa', 'hermann_mauguin': 'P21/m11', 'hermann_mauguin_u': 'P2_1/m11', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x-1/2,y,z'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x-1/2,y,z'], 'universal_h_m': 'P21/m11'}, {'hall': '-C 2y', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'C12/m1'}, {'hall': '-A 2y', 'hermann_mauguin': 'A12/m1', 'hermann_mauguin_u': 'A12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'A2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'A12/m1'}, {'hall': '-I 2y', 'hermann_mauguin': 'I12/m1', 'hermann_mauguin_u': 'I12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'I2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'I12/m1'}, {'hall': '-A 2', 'hermann_mauguin': 'A112/m', 'hermann_mauguin_u': 'A112/m', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'A2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'A112/m'}, {'hall': '-B 2', 'hermann_mauguin': 'B112/m', 'hermann_mauguin_u': 'B112/m', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'B2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'B112/m'}, {'hall': '-I 2', 'hermann_mauguin': 'I112/m', 'hermann_mauguin_u': 'I112/m', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'I2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'I112/m'}, {'hall': '-B 2x', 'hermann_mauguin': 'B2/m11', 'hermann_mauguin_u': 'B2/m11', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'B2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'B2/m11'}, {'hall': '-C 2x', 'hermann_mauguin': 'C2/m11', 'hermann_mauguin_u': 'C2/m11', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'C2/m11'}, {'hall': '-I 2x', 'hermann_mauguin': 'I2/m11', 'hermann_mauguin_u': 'I2/m11', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'I2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'I2/m11'}, {'hall': '-P 2yc', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2'], 'universal_h_m': 'P12/c1'}, {'hall': '-P 2yac', 'hermann_mauguin': 'P12/n1', 'hermann_mauguin_u': 'P12/n1', 'ncsym': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,-y,z-1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/n', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'P12/n1'}, {'hall': '-P 2ya', 'hermann_mauguin': 'P12/a1', 'hermann_mauguin_u': 'P12/a1', 'ncsym': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/a', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z'], 'universal_h_m': 'P12/a1'}, {'hall': '-P 2a', 'hermann_mauguin': 'P112/a', 'hermann_mauguin_u': 'P112/a', 'ncsym': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/a', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z'], 'universal_h_m': 'P112/a'}, {'hall': '-P 2ab', 'hermann_mauguin': 'P112/n', 'hermann_mauguin_u': 'P112/n', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/n', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z'], 'universal_h_m': 'P112/n'}, {'hall': '-P 2b', 'hermann_mauguin': 'P112/b', 'hermann_mauguin_u': 'P112/b', 'ncsym': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/b', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z'], 'universal_h_m': 'P112/b'}, {'hall': '-P 2xb', 'hermann_mauguin': 'P2/b11', 'hermann_mauguin_u': 'P2/b11', 'ncsym': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/b', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z'], 'universal_h_m': 'P2/b11'}, {'hall': '-P 2xbc', 'hermann_mauguin': 'P2/n11', 'hermann_mauguin_u': 'P2/n11', 'ncsym': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x,-y,-z', '-x,y-1/2,z-1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/n', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x,-y,-z', '-x,y-1/2,z-1/2'], 'universal_h_m': 'P2/n11'}, {'hall': '-P 2xc', 'hermann_mauguin': 'P2/c11', 'hermann_mauguin_u': 'P2/c11', 'ncsym': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2'], 'universal_h_m': 'P2/c11'}, {'hall': '-P 2ybc', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y-1/2,z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'P121/c1'}, {'hall': '-P 2yn', 'hermann_mauguin': 'P121/n1', 'hermann_mauguin_u': 'P12_1/n1', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,-y-1/2,z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/n', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'P121/n1'}, {'hall': '-P 2yab', 'hermann_mauguin': 'P121/a1', 'hermann_mauguin_u': 'P12_1/a1', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,-y-1/2,z'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/a', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'P121/a1'}, {'hall': '-P 2ac', 'hermann_mauguin': 'P1121/a', 'hermann_mauguin_u': 'P112_1/a', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/a', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2'], 'universal_h_m': 'P1121/a'}, {'hall': '-P 2n', 'hermann_mauguin': 'P1121/n', 'hermann_mauguin_u': 'P112_1/n', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/n', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2'], 'universal_h_m': 'P1121/n'}, {'hall': '-P 2bc', 'hermann_mauguin': 'P1121/b', 'hermann_mauguin_u': 'P112_1/b', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/b', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2'], 'universal_h_m': 'P1121/b'}, {'hall': '-P 2xab', 'hermann_mauguin': 'P21/b11', 'hermann_mauguin_u': 'P2_1/b11', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x-1/2,y-1/2,z'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/b', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x-1/2,y-1/2,z'], 'universal_h_m': 'P21/b11'}, {'hall': '-P 2xn', 'hermann_mauguin': 'P21/n11', 'hermann_mauguin_u': 'P2_1/n11', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z', '-x-1/2,y-1/2,z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/n', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z', '-x-1/2,y-1/2,z-1/2'], 'universal_h_m': 'P21/n11'}, {'hall': '-P 2xac', 'hermann_mauguin': 'P21/c11', 'hermann_mauguin_u': 'P2_1/c11', 'ncsym': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', '-x-1/2,y,z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', '-x-1/2,y,z-1/2'], 'universal_h_m': 'P21/c11'}, {'hall': '-C 2yc', 'hermann_mauguin': 'C12/c1', 'hermann_mauguin_u': 'C12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'C2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z-1/2'], 'universal_h_m': 'C12/c1'}, {'hall': '-A 2yab', 'hermann_mauguin': 'A12/n1', 'hermann_mauguin_u': 'A12/n1', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,-y-1/2,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'A2/n', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,-y-1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,-y,z+1/2'], 'universal_h_m': 'A12/n1'}, {'hall': '-I 2ya', 'hermann_mauguin': 'I12/a1', 'hermann_mauguin_u': 'I12/a1', 'ncsym': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/a', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'I12/a1'}, {'hall': '-A 2ya', 'hermann_mauguin': 'A12/a1', 'hermann_mauguin_u': 'A12/a1', 'ncsym': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'A2/a', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,-y+1/2,z+1/2'], 'universal_h_m': 'A12/a1'}, {'hall': '-C 2yac', 'hermann_mauguin': 'C12/n1', 'hermann_mauguin_u': 'C12/n1', 'ncsym': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,-y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'C2/n', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,-y+1/2,z-1/2'], 'universal_h_m': 'C12/n1'}, {'hall': '-I 2yc', 'hermann_mauguin': 'I12/c1', 'hermann_mauguin_u': 'I12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'I12/c1'}, {'hall': '-A 2a', 'hermann_mauguin': 'A112/a', 'hermann_mauguin_u': 'A112/a', 'ncsym': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'A2/a', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y+1/2,-z+1/2'], 'universal_h_m': 'A112/a'}, {'hall': '-B 2ab', 'hermann_mauguin': 'B112/n', 'hermann_mauguin_u': 'B112/n', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'B2/n', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z', 'x+1/2,y,z+1/2', '-x+1,-y+1/2,z+1/2', '-x+1/2,-y,-z+1/2', 'x,y-1/2,-z+1/2'], 'universal_h_m': 'B112/n'}, {'hall': '-I 2b', 'hermann_mauguin': 'I112/b', 'hermann_mauguin_u': 'I112/b', 'ncsym': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/b', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'I112/b'}, {'hall': '-B 2b', 'hermann_mauguin': 'B112/b', 'hermann_mauguin_u': 'B112/b', 'ncsym': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'B2/b', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y-1/2,-z+1/2'], 'universal_h_m': 'B112/b'}, {'hall': '-A 2ab', 'hermann_mauguin': 'A112/n', 'hermann_mauguin_u': 'A112/n', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'A2/n', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y,-z+1/2'], 'universal_h_m': 'A112/n'}, {'hall': '-I 2a', 'hermann_mauguin': 'I112/a', 'hermann_mauguin_u': 'I112/a', 'ncsym': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/a', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z', 'x+1/2,y+1/2,z+1/2', '-x+1,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'I112/a'}, {'hall': '-B 2xb', 'hermann_mauguin': 'B2/b11', 'hermann_mauguin_u': 'B2/b11', 'ncsym': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'B2/b', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z', 'x+1/2,y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y-1/2,z+1/2'], 'universal_h_m': 'B2/b11'}, {'hall': '-C 2xac', 'hermann_mauguin': 'C2/n11', 'hermann_mauguin_u': 'C2/n11', 'ncsym': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', '-x-1/2,y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'C2/n', 'symops': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', '-x-1/2,y,z-1/2', 'x+1/2,y+1/2,z', 'x+1,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', '-x,y+1/2,z-1/2'], 'universal_h_m': 'C2/n11'}, {'hall': '-I 2xc', 'hermann_mauguin': 'I2/c11', 'hermann_mauguin_u': 'I2/c11', 'ncsym': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/c', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z'], 'universal_h_m': 'I2/c11'}, {'hall': '-C 2xc', 'hermann_mauguin': 'C2/c11', 'hermann_mauguin_u': 'C2/c11', 'ncsym': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'C2/c', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,z-1/2'], 'universal_h_m': 'C2/c11'}, {'hall': '-B 2xab', 'hermann_mauguin': 'B2/n11', 'hermann_mauguin_u': 'B2/n11', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x-1/2,y-1/2,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'B2/n', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x-1/2,y-1/2,z', 'x+1/2,y,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', '-x,y-1/2,z+1/2'], 'universal_h_m': 'B2/n11'}, {'hall': '-I 2xb', 'hermann_mauguin': 'I2/b11', 'hermann_mauguin_u': 'I2/b11', 'ncsym': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/b', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'I2/b11'}, {'hall': ' P 2 2', 'hermann_mauguin': 'P222', 'hermann_mauguin_u': 'P222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 16, 'point_group': '222', 'schoenflies': 'D2^1', 'short_h_m': 'P222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'universal_h_m': 'P222'}, {'hall': ' P 2c 2', 'hermann_mauguin': 'P2221', 'hermann_mauguin_u': 'P222_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2'], 'number': 17, 'point_group': '222', 'schoenflies': 'D2^2', 'short_h_m': 'P222_1', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2'], 'universal_h_m': 'P2221'}, {'hall': ' P 2a 2a', 'hermann_mauguin': 'P2122', 'hermann_mauguin_u': 'P2_122', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z'], 'number': 17, 'point_group': '222', 'schoenflies': 'D2^2', 'short_h_m': 'P2_122', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z'], 'universal_h_m': 'P2122'}, {'hall': ' P 2 2b', 'hermann_mauguin': 'P2212', 'hermann_mauguin_u': 'P22_12', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z'], 'number': 17, 'point_group': '222', 'schoenflies': 'D2^2', 'short_h_m': 'P22_12', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z'], 'universal_h_m': 'P2212'}, {'hall': ' P 2 2ab', 'hermann_mauguin': 'P21212', 'hermann_mauguin_u': 'P2_12_12', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z'], 'number': 18, 'point_group': '222', 'schoenflies': 'D2^3', 'short_h_m': 'P2_12_12', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'P21212'}, {'hall': ' P 2bc 2', 'hermann_mauguin': 'P22121', 'hermann_mauguin_u': 'P22_12_1', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2'], 'number': 18, 'point_group': '222', 'schoenflies': 'D2^3', 'short_h_m': 'P22_12_1', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'P22121'}, {'hall': ' P 2ac 2ac', 'hermann_mauguin': 'P21221', 'hermann_mauguin_u': 'P2_122_1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z'], 'number': 18, 'point_group': '222', 'schoenflies': 'D2^3', 'short_h_m': 'P2_122_1', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z'], 'universal_h_m': 'P21221'}, {'hall': ' P 2ac 2ab', 'hermann_mauguin': 'P212121', 'hermann_mauguin_u': 'P2_12_12_1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2'], 'number': 19, 'point_group': '222', 'schoenflies': 'D2^4', 'short_h_m': 'P2_12_12_1', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'P212121'}, {'hall': ' C 2c 2', 'hermann_mauguin': 'C2221', 'hermann_mauguin_u': 'C222_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2'], 'number': 20, 'point_group': '222', 'schoenflies': 'D2^5', 'short_h_m': 'C222_1', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'C2221'}, {'hall': ' A 2a 2a', 'hermann_mauguin': 'A2122', 'hermann_mauguin_u': 'A2_122', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z'], 'number': 20, 'point_group': '222', 'schoenflies': 'D2^5', 'short_h_m': 'A2_122', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'A2122'}, {'hall': ' B 2 2b', 'hermann_mauguin': 'B2212', 'hermann_mauguin_u': 'B22_12', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z'], 'number': 20, 'point_group': '222', 'schoenflies': 'D2^5', 'short_h_m': 'B22_12', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'B2212'}, {'hall': ' C 2 2', 'hermann_mauguin': 'C222', 'hermann_mauguin_u': 'C222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 21, 'point_group': '222', 'schoenflies': 'D2^6', 'short_h_m': 'C222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'C222'}, {'hall': ' A 2 2', 'hermann_mauguin': 'A222', 'hermann_mauguin_u': 'A222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 21, 'point_group': '222', 'schoenflies': 'D2^6', 'short_h_m': 'A222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'A222'}, {'hall': ' B 2 2', 'hermann_mauguin': 'B222', 'hermann_mauguin_u': 'B222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 21, 'point_group': '222', 'schoenflies': 'D2^6', 'short_h_m': 'B222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2'], 'universal_h_m': 'B222'}, {'hall': ' F 2 2', 'hermann_mauguin': 'F222', 'hermann_mauguin_u': 'F222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 22, 'point_group': '222', 'schoenflies': 'D2^7', 'short_h_m': 'F222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'F222'}, {'hall': ' I 2 2', 'hermann_mauguin': 'I222', 'hermann_mauguin_u': 'I222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 23, 'point_group': '222', 'schoenflies': 'D2^8', 'short_h_m': 'I222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'I222'}, {'hall': ' I 2b 2c', 'hermann_mauguin': 'I212121', 'hermann_mauguin_u': 'I2_12_12_1', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2'], 'number': 24, 'point_group': '222', 'schoenflies': 'D2^9', 'short_h_m': 'I2_12_12_1', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1,-z+1'], 'universal_h_m': 'I212121'}, {'hall': ' P 2 -2', 'hermann_mauguin': 'Pmm2', 'hermann_mauguin_u': 'Pmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 25, 'point_group': 'mm2', 'schoenflies': 'C2v^1', 'short_h_m': 'Pmm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'universal_h_m': 'Pmm2'}, {'hall': ' P -2 2', 'hermann_mauguin': 'P2mm', 'hermann_mauguin_u': 'P2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 25, 'point_group': 'mm2', 'schoenflies': 'C2v^1', 'short_h_m': 'P2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'universal_h_m': 'P2mm'}, {'hall': ' P -2 -2', 'hermann_mauguin': 'Pm2m', 'hermann_mauguin_u': 'Pm2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 25, 'point_group': 'mm2', 'schoenflies': 'C2v^1', 'short_h_m': 'Pm2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'universal_h_m': 'Pm2m'}, {'hall': ' P 2c -2', 'hermann_mauguin': 'Pmc21', 'hermann_mauguin_u': 'Pmc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pmc2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'universal_h_m': 'Pmc21'}, {'hall': ' P 2c -2c', 'hermann_mauguin': 'Pcm21', 'hermann_mauguin_u': 'Pcm2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pcm2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'universal_h_m': 'Pcm21'}, {'hall': ' P -2a 2a', 'hermann_mauguin': 'P21ma', 'hermann_mauguin_u': 'P2_1ma', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x,-y,z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'P2_1ma', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x,-y,z'], 'universal_h_m': 'P21ma'}, {'hall': ' P -2 2a', 'hermann_mauguin': 'P21am', 'hermann_mauguin_u': 'P2_1am', 'ncsym': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z', 'x+1/2,-y,z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'P2_1am', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z', 'x+1/2,-y,z'], 'universal_h_m': 'P21am'}, {'hall': ' P -2 -2b', 'hermann_mauguin': 'Pb21m', 'hermann_mauguin_u': 'Pb2_1m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pb2_1m', 'symops': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'universal_h_m': 'Pb21m'}, {'hall': ' P -2b -2', 'hermann_mauguin': 'Pm21b', 'hermann_mauguin_u': 'Pm2_1b', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pm2_1b', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'universal_h_m': 'Pm21b'}, {'hall': ' P 2 -2c', 'hermann_mauguin': 'Pcc2', 'hermann_mauguin_u': 'Pcc2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 27, 'point_group': 'mm2', 'schoenflies': 'C2v^3', 'short_h_m': 'Pcc2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Pcc2'}, {'hall': ' P -2a 2', 'hermann_mauguin': 'P2aa', 'hermann_mauguin_u': 'P2aa', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 27, 'point_group': 'mm2', 'schoenflies': 'C2v^3', 'short_h_m': 'P2aa', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'universal_h_m': 'P2aa'}, {'hall': ' P -2b -2b', 'hermann_mauguin': 'Pb2b', 'hermann_mauguin_u': 'Pb2b', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 27, 'point_group': 'mm2', 'schoenflies': 'C2v^3', 'short_h_m': 'Pb2b', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'universal_h_m': 'Pb2b'}, {'hall': ' P 2 -2a', 'hermann_mauguin': 'Pma2', 'hermann_mauguin_u': 'Pma2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'Pma2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'universal_h_m': 'Pma2'}, {'hall': ' P 2 -2b', 'hermann_mauguin': 'Pbm2', 'hermann_mauguin_u': 'Pbm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'Pbm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'universal_h_m': 'Pbm2'}, {'hall': ' P -2b 2', 'hermann_mauguin': 'P2mb', 'hermann_mauguin_u': 'P2mb', 'ncsym': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'P2mb', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z'], 'universal_h_m': 'P2mb'}, {'hall': ' P -2c 2', 'hermann_mauguin': 'P2cm', 'hermann_mauguin_u': 'P2cm', 'ncsym': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'P2cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2'], 'universal_h_m': 'P2cm'}, {'hall': ' P -2c -2c', 'hermann_mauguin': 'Pc2m', 'hermann_mauguin_u': 'Pc2m', 'ncsym': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'Pc2m', 'symops': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'universal_h_m': 'Pc2m'}, {'hall': ' P -2a -2a', 'hermann_mauguin': 'Pm2a', 'hermann_mauguin_u': 'Pm2a', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'Pm2a', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'universal_h_m': 'Pm2a'}, {'hall': ' P 2c -2ac', 'hermann_mauguin': 'Pca21', 'hermann_mauguin_u': 'Pca2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'Pca2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'universal_h_m': 'Pca21'}, {'hall': ' P 2c -2b', 'hermann_mauguin': 'Pbc21', 'hermann_mauguin_u': 'Pbc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x,-y+1/2,z+1/2'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'Pbc2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Pbc21'}, {'hall': ' P -2b 2a', 'hermann_mauguin': 'P21ab', 'hermann_mauguin_u': 'P2_1ab', 'ncsym': ['x,y,z', 'x,y+1/2,-z', 'x+1/2,-y,-z', 'x+1/2,-y+1/2,z'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'P2_1ab', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x+1/2,-y,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P21ab'}, {'hall': ' P -2ac 2a', 'hermann_mauguin': 'P21ca', 'hermann_mauguin_u': 'P2_1ca', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', 'x+1/2,-y,-z', 'x,-y,z+1/2'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'P2_1ca', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', 'x+1/2,-y,-z', 'x,-y,z+1/2'], 'universal_h_m': 'P21ca'}, {'hall': ' P -2bc -2c', 'hermann_mauguin': 'Pc21b', 'hermann_mauguin_u': 'Pc2_1b', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'Pc2_1b', 'symops': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'Pc21b'}, {'hall': ' P -2a -2ab', 'hermann_mauguin': 'Pb21a', 'hermann_mauguin_u': 'Pb2_1a', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'Pb2_1a', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'universal_h_m': 'Pb21a'}, {'hall': ' P 2 -2bc', 'hermann_mauguin': 'Pnc2', 'hermann_mauguin_u': 'Pnc2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'Pnc2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Pnc2'}, {'hall': ' P 2 -2ac', 'hermann_mauguin': 'Pcn2', 'hermann_mauguin_u': 'Pcn2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'Pcn2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Pcn2'}, {'hall': ' P -2ac 2', 'hermann_mauguin': 'P2na', 'hermann_mauguin_u': 'P2na', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', 'x,-y,-z', 'x+1/2,-y,z+1/2'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'P2na', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', 'x,-y,-z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P2na'}, {'hall': ' P -2ab 2', 'hermann_mauguin': 'P2an', 'hermann_mauguin_u': 'P2an', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,-y,-z', 'x+1/2,-y+1/2,z'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'P2an', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,-y,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P2an'}, {'hall': ' P -2ab -2ab', 'hermann_mauguin': 'Pb2n', 'hermann_mauguin_u': 'Pb2n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'Pb2n', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z'], 'universal_h_m': 'Pb2n'}, {'hall': ' P -2bc -2bc', 'hermann_mauguin': 'Pn2b', 'hermann_mauguin_u': 'Pn2b', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-x,y,-z'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'Pn2b', 'symops': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-x,y,-z'], 'universal_h_m': 'Pn2b'}, {'hall': ' P 2ac -2', 'hermann_mauguin': 'Pmn21', 'hermann_mauguin_u': 'Pmn2_1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'Pmn2_1', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Pmn21'}, {'hall': ' P 2bc -2bc', 'hermann_mauguin': 'Pnm21', 'hermann_mauguin_u': 'Pnm2_1', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'Pnm2_1', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'universal_h_m': 'Pnm21'}, {'hall': ' P -2ab 2ab', 'hermann_mauguin': 'P21mn', 'hermann_mauguin_u': 'P2_1mn', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x,-y,z'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'P2_1mn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x,-y,z'], 'universal_h_m': 'P21mn'}, {'hall': ' P -2 2ac', 'hermann_mauguin': 'P21nm', 'hermann_mauguin_u': 'P2_1nm', 'ncsym': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'P2_1nm', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P21nm'}, {'hall': ' P -2 -2bc', 'hermann_mauguin': 'Pn21m', 'hermann_mauguin_u': 'Pn2_1m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'Pn2_1m', 'symops': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Pn21m'}, {'hall': ' P -2ab -2', 'hermann_mauguin': 'Pm21n', 'hermann_mauguin_u': 'Pm2_1n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'Pm2_1n', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Pm21n'}, {'hall': ' P 2 -2ab', 'hermann_mauguin': 'Pba2', 'hermann_mauguin_u': 'Pba2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 32, 'point_group': 'mm2', 'schoenflies': 'C2v^8', 'short_h_m': 'Pba2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Pba2'}, {'hall': ' P -2bc 2', 'hermann_mauguin': 'P2cb', 'hermann_mauguin_u': 'P2cb', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', 'x,-y,-z', 'x,-y+1/2,z+1/2'], 'number': 32, 'point_group': 'mm2', 'schoenflies': 'C2v^8', 'short_h_m': 'P2cb', 'symops': ['x,y,z', 'x,y+1/2,-z+1/2', 'x,-y,-z', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'P2cb'}, {'hall': ' P -2ac -2ac', 'hermann_mauguin': 'Pc2a', 'hermann_mauguin_u': 'Pc2a', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x,y,-z'], 'number': 32, 'point_group': 'mm2', 'schoenflies': 'C2v^8', 'short_h_m': 'Pc2a', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x,y,-z'], 'universal_h_m': 'Pc2a'}, {'hall': ' P 2c -2n', 'hermann_mauguin': 'Pna21', 'hermann_mauguin_u': 'Pna2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'Pna2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Pna21'}, {'hall': ' P 2c -2ab', 'hermann_mauguin': 'Pbn21', 'hermann_mauguin_u': 'Pbn2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'Pbn2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Pbn21'}, {'hall': ' P -2bc 2a', 'hermann_mauguin': 'P21nb', 'hermann_mauguin_u': 'P2_1nb', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,-y,-z', 'x+1/2,-y+1/2,z+1/2'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'P2_1nb', 'symops': ['x,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,-y,-z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P21nb'}, {'hall': ' P -2n 2a', 'hermann_mauguin': 'P21cn', 'hermann_mauguin_u': 'P2_1cn', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y,-z', 'x,-y+1/2,z+1/2'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'P2_1cn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y,-z', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'P21cn'}, {'hall': ' P -2n -2ac', 'hermann_mauguin': 'Pc21n', 'hermann_mauguin_u': 'Pc2_1n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-x,y+1/2,-z'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'Pc2_1n', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'Pc21n'}, {'hall': ' P -2ac -2n', 'hermann_mauguin': 'Pn21a', 'hermann_mauguin_u': 'Pn2_1a', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'Pn2_1a', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'Pn21a'}, {'hall': ' P 2 -2n', 'hermann_mauguin': 'Pnn2', 'hermann_mauguin_u': 'Pnn2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 34, 'point_group': 'mm2', 'schoenflies': 'C2v^10', 'short_h_m': 'Pnn2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Pnn2'}, {'hall': ' P -2n 2', 'hermann_mauguin': 'P2nn', 'hermann_mauguin_u': 'P2nn', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', 'x,-y,-z', 'x+1/2,-y+1/2,z+1/2'], 'number': 34, 'point_group': 'mm2', 'schoenflies': 'C2v^10', 'short_h_m': 'P2nn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', 'x,-y,-z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P2nn'}, {'hall': ' P -2n -2n', 'hermann_mauguin': 'Pn2n', 'hermann_mauguin_u': 'Pn2n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y,-z'], 'number': 34, 'point_group': 'mm2', 'schoenflies': 'C2v^10', 'short_h_m': 'Pn2n', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y,-z'], 'universal_h_m': 'Pn2n'}, {'hall': ' C 2 -2', 'hermann_mauguin': 'Cmm2', 'hermann_mauguin_u': 'Cmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Cmm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Cmm2'}, {'hall': ' A -2 2', 'hermann_mauguin': 'A2mm', 'hermann_mauguin_u': 'A2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'A2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'A2mm'}, {'hall': ' B -2 -2', 'hermann_mauguin': 'Bm2m', 'hermann_mauguin_u': 'Bm2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Bm2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2'], 'universal_h_m': 'Bm2m'}, {'hall': ' C 2c -2', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Cmc21'}, {'hall': ' C 2c -2c', 'hermann_mauguin': 'Ccm21', 'hermann_mauguin_u': 'Ccm2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Ccm2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ccm21'}, {'hall': ' A -2a 2a', 'hermann_mauguin': 'A21ma', 'hermann_mauguin_u': 'A2_1ma', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'A2_1ma', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x,-y,z', 'x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'A21ma'}, {'hall': ' A -2 2a', 'hermann_mauguin': 'A21am', 'hermann_mauguin_u': 'A2_1am', 'ncsym': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z', 'x+1/2,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'A2_1am', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'A21am'}, {'hall': ' B -2 -2b', 'hermann_mauguin': 'Bb21m', 'hermann_mauguin_u': 'Bb2_1m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Bb2_1m', 'symops': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Bb21m'}, {'hall': ' B -2b -2', 'hermann_mauguin': 'Bm21b', 'hermann_mauguin_u': 'Bm2_1b', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Bm2_1b', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Bm21b'}, {'hall': ' C 2 -2c', 'hermann_mauguin': 'Ccc2', 'hermann_mauguin_u': 'Ccc2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'Ccc2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Ccc2'}, {'hall': ' A -2a 2', 'hermann_mauguin': 'A2aa', 'hermann_mauguin_u': 'A2aa', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'A2aa', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'A2aa'}, {'hall': ' B -2b -2b', 'hermann_mauguin': 'Bb2b', 'hermann_mauguin_u': 'Bb2b', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'Bb2b', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x+1/2,y,-z+1/2'], 'universal_h_m': 'Bb2b'}, {'hall': ' A 2 -2', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Amm2'}, {'hall': ' B 2 -2', 'hermann_mauguin': 'Bmm2', 'hermann_mauguin_u': 'Bmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Bmm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Bmm2'}, {'hall': ' B -2 2', 'hermann_mauguin': 'B2mm', 'hermann_mauguin_u': 'B2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'B2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'B2mm'}, {'hall': ' C -2 2', 'hermann_mauguin': 'C2mm', 'hermann_mauguin_u': 'C2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'C2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'C2mm'}, {'hall': ' C -2 -2', 'hermann_mauguin': 'Cm2m', 'hermann_mauguin_u': 'Cm2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Cm2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Cm2m'}, {'hall': ' A -2 -2', 'hermann_mauguin': 'Am2m', 'hermann_mauguin_u': 'Am2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Am2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Am2m'}, {'hall': ' A 2 -2b', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,y+1,z+1/2', 'x,-y+1,z+1/2'], 'universal_h_m': 'Aem2'}, {'hall': ' B 2 -2a', 'hermann_mauguin': 'Bme2', 'hermann_mauguin_u': 'Bme2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Bme2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1,y,z+1/2', 'x+1,-y,z+1/2'], 'universal_h_m': 'Bme2'}, {'hall': ' B -2a 2', 'hermann_mauguin': 'B2em', 'hermann_mauguin_u': 'B2em', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'B2em', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z', 'x+1/2,y,z+1/2', 'x+1,y,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1,-y,z+1/2'], 'universal_h_m': 'B2em'}, {'hall': ' C -2a 2', 'hermann_mauguin': 'C2me', 'hermann_mauguin_u': 'C2me', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'C2me', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z', 'x+1/2,y+1/2,z', 'x+1,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x+1,-y+1/2,z'], 'universal_h_m': 'C2me'}, {'hall': ' C -2a -2a', 'hermann_mauguin': 'Cm2e', 'hermann_mauguin_u': 'Cm2e', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Cm2e', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z', 'x+1/2,y+1/2,z', 'x+1,y+1/2,-z', '-x+1,y+1/2,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Cm2e'}, {'hall': ' A -2b -2b', 'hermann_mauguin': 'Ae2m', 'hermann_mauguin_u': 'Ae2m', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Ae2m', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x,y+1,-z+1/2', '-x,y+1,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Ae2m'}, {'hall': ' A 2 -2a', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Ama2'}, {'hall': ' B 2 -2b', 'hermann_mauguin': 'Bbm2', 'hermann_mauguin_u': 'Bbm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Bbm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Bbm2'}, {'hall': ' B -2b 2', 'hermann_mauguin': 'B2mb', 'hermann_mauguin_u': 'B2mb', 'ncsym': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'B2mb', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'B2mb'}, {'hall': ' C -2c 2', 'hermann_mauguin': 'C2cm', 'hermann_mauguin_u': 'C2cm', 'ncsym': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'C2cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'C2cm'}, {'hall': ' C -2c -2c', 'hermann_mauguin': 'Cc2m', 'hermann_mauguin_u': 'Cc2m', 'ncsym': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Cc2m', 'symops': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Cc2m'}, {'hall': ' A -2a -2a', 'hermann_mauguin': 'Am2a', 'hermann_mauguin_u': 'Am2a', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Am2a', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Am2a'}, {'hall': ' A 2 -2ab', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+1/2,y+1,z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'Aea2'}, {'hall': ' B 2 -2ab', 'hermann_mauguin': 'Bbe2', 'hermann_mauguin_u': 'Bbe2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Bbe2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'Bbe2'}, {'hall': ' B -2ab 2', 'hermann_mauguin': 'B2eb', 'hermann_mauguin_u': 'B2eb', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,-y,-z', 'x+1/2,-y+1/2,z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'B2eb', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,-y,-z', 'x+1/2,-y+1/2,z', 'x+1/2,y,z+1/2', 'x+1,y+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'B2eb'}, {'hall': ' C -2ac 2', 'hermann_mauguin': 'C2eb', 'hermann_mauguin_u': 'C2eb', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', 'x,-y,-z', 'x+1/2,-y,z+1/2'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'C2eb', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', 'x,-y,-z', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'C2eb'}, {'hall': ' C -2ac -2ac', 'hermann_mauguin': 'Cc2e', 'hermann_mauguin_u': 'Cc2e', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x,y,-z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Cc2e', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x,y,-z', 'x+1/2,y+1/2,z', 'x+1,y+1/2,-z+1/2', '-x+1,y+1/2,z+1/2', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Cc2e'}, {'hall': ' A -2ab -2ab', 'hermann_mauguin': 'Ae2a', 'hermann_mauguin_u': 'Ae2a', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Ae2a', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2', '-x+1/2,y+1,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Ae2a'}, {'hall': ' F 2 -2', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Fmm2'}, {'hall': ' F -2 2', 'hermann_mauguin': 'F2mm', 'hermann_mauguin_u': 'F2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'F2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'F2mm'}, {'hall': ' F -2 -2', 'hermann_mauguin': 'Fm2m', 'hermann_mauguin_u': 'Fm2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fm2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Fm2m'}, {'hall': ' F 2 -2d', 'hermann_mauguin': 'Fdd2', 'hermann_mauguin_u': 'Fdd2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/4,y+1/4,z+1/4', 'x+3/4,-y+3/4,z+1/4'], 'number': 43, 'point_group': 'mm2', 'schoenflies': 'C2v^19', 'short_h_m': 'Fdd2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/4,y+1/4,z+1/4', 'x+3/4,-y+3/4,z+1/4', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+1/4,y+3/4,z+3/4', 'x+3/4,-y+5/4,z+3/4', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+3/4,y+1/4,z+3/4', 'x+5/4,-y+3/4,z+3/4', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+3/4,y+3/4,z+1/4', 'x+5/4,-y+5/4,z+1/4'], 'universal_h_m': 'Fdd2'}, {'hall': ' F -2d 2', 'hermann_mauguin': 'F2dd', 'hermann_mauguin_u': 'F2dd', 'ncsym': ['x,y,z', 'x+1/4,y+1/4,-z+1/4', 'x,-y,-z', 'x+1/4,-y+1/4,z+1/4'], 'number': 43, 'point_group': 'mm2', 'schoenflies': 'C2v^19', 'short_h_m': 'F2dd', 'symops': ['x,y,z', 'x+1/4,y+1/4,-z+1/4', 'x,-y,-z', 'x+1/4,-y+1/4,z+1/4', 'x,y+1/2,z+1/2', 'x+1/4,y+3/4,-z+3/4', 'x,-y+1/2,-z+1/2', 'x+1/4,-y+3/4,z+3/4', 'x+1/2,y,z+1/2', 'x+3/4,y+1/4,-z+3/4', 'x+1/2,-y,-z+1/2', 'x+3/4,-y+1/4,z+3/4', 'x+1/2,y+1/2,z', 'x+3/4,y+3/4,-z+1/4', 'x+1/2,-y+1/2,-z', 'x+3/4,-y+3/4,z+1/4'], 'universal_h_m': 'F2dd'}, {'hall': ' F -2d -2d', 'hermann_mauguin': 'Fd2d', 'hermann_mauguin_u': 'Fd2d', 'ncsym': ['x,y,z', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', '-x+1/2,y+1/2,-z'], 'number': 43, 'point_group': 'mm2', 'schoenflies': 'C2v^19', 'short_h_m': 'Fd2d', 'symops': ['x,y,z', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', '-x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', 'x+1/4,y+3/4,-z+3/4', '-x+1/4,y+3/4,z+3/4', '-x+1/2,y+1,-z+1/2', 'x+1/2,y,z+1/2', 'x+3/4,y+1/4,-z+3/4', '-x+3/4,y+1/4,z+3/4', '-x+1,y+1/2,-z+1/2', 'x+1/2,y+1/2,z', 'x+3/4,y+3/4,-z+1/4', '-x+3/4,y+3/4,z+1/4', '-x+1,y+1,-z'], 'universal_h_m': 'Fd2d'}, {'hall': ' I 2 -2', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Imm2'}, {'hall': ' I -2 2', 'hermann_mauguin': 'I2mm', 'hermann_mauguin_u': 'I2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'I2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'I2mm'}, {'hall': ' I -2 -2', 'hermann_mauguin': 'Im2m', 'hermann_mauguin_u': 'Im2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Im2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Im2m'}, {'hall': ' I 2 -2c', 'hermann_mauguin': 'Iba2', 'hermann_mauguin_u': 'Iba2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'Iba2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1', 'x+1/2,-y+1/2,z+1'], 'universal_h_m': 'Iba2'}, {'hall': ' I -2a 2', 'hermann_mauguin': 'I2cb', 'hermann_mauguin_u': 'I2cb', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'I2cb', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z', 'x+1/2,y+1/2,z+1/2', 'x+1,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'I2cb'}, {'hall': ' I -2b -2b', 'hermann_mauguin': 'Ic2a', 'hermann_mauguin_u': 'Ic2a', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'Ic2a', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2', '-x+1/2,y+1,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Ic2a'}, {'hall': ' I 2 -2a', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'Ima2'}, {'hall': ' I 2 -2b', 'hermann_mauguin': 'Ibm2', 'hermann_mauguin_u': 'Ibm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ibm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1,z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'Ibm2'}, {'hall': ' I -2b 2', 'hermann_mauguin': 'I2mb', 'hermann_mauguin_u': 'I2mb', 'ncsym': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'I2mb', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'I2mb'}, {'hall': ' I -2c 2', 'hermann_mauguin': 'I2cm', 'hermann_mauguin_u': 'I2cm', 'ncsym': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'I2cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1', 'x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1'], 'universal_h_m': 'I2cm'}, {'hall': ' I -2c -2c', 'hermann_mauguin': 'Ic2m', 'hermann_mauguin_u': 'Ic2m', 'ncsym': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ic2m', 'symops': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1', '-x+1/2,y+1/2,z+1', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Ic2m'}, {'hall': ' I -2a -2a', 'hermann_mauguin': 'Im2a', 'hermann_mauguin_u': 'Im2a', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Im2a', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1,y+1/2,-z+1/2', '-x+1,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Im2a'}, {'hall': '-P 2 2', 'hermann_mauguin': 'Pmmm', 'hermann_mauguin_u': 'Pmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 47, 'point_group': 'mmm', 'schoenflies': 'D2h^1', 'short_h_m': 'Pmmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'universal_h_m': 'Pmmm'}, {'hall': ' P 2 2 -1n', 'hermann_mauguin': 'Pnnn', 'hermann_mauguin_u': 'Pnnn', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 48, 'point_group': 'mmm', 'schoenflies': 'D2h^2', 'short_h_m': 'Pnnn', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Pnnn:1'}, {'hall': '-P 2ab 2bc', 'hermann_mauguin': 'Pnnn', 'hermann_mauguin_u': 'Pnnn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 48, 'point_group': 'mmm', 'schoenflies': 'D2h^2', 'short_h_m': 'Pnnn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pnnn:2'}, {'hall': '-P 2 2c', 'hermann_mauguin': 'Pccm', 'hermann_mauguin_u': 'Pccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2'], 'number': 49, 'point_group': 'mmm', 'schoenflies': 'D2h^3', 'short_h_m': 'Pccm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2'], 'universal_h_m': 'Pccm'}, {'hall': '-P 2a 2', 'hermann_mauguin': 'Pmaa', 'hermann_mauguin_u': 'Pmaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 49, 'point_group': 'mmm', 'schoenflies': 'D2h^3', 'short_h_m': 'Pmaa', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'universal_h_m': 'Pmaa'}, {'hall': '-P 2b 2b', 'hermann_mauguin': 'Pbmb', 'hermann_mauguin_u': 'Pbmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'number': 49, 'point_group': 'mmm', 'schoenflies': 'D2h^3', 'short_h_m': 'Pbmb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'universal_h_m': 'Pbmb'}, {'hall': ' P 2 2 -1ab', 'hermann_mauguin': 'Pban', 'hermann_mauguin_u': 'Pban', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pban', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Pban:1'}, {'hall': '-P 2ab 2b', 'hermann_mauguin': 'Pban', 'hermann_mauguin_u': 'Pban', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pban', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z'], 'universal_h_m': 'Pban:2'}, {'hall': ' P 2 2 -1bc', 'hermann_mauguin': 'Pncb', 'hermann_mauguin_u': 'Pncb', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pncb', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Pncb:1'}, {'hall': '-P 2b 2bc', 'hermann_mauguin': 'Pncb', 'hermann_mauguin_u': 'Pncb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z-1/2', 'x,-y,z-1/2'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pncb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z-1/2', 'x,-y,z-1/2'], 'universal_h_m': 'Pncb:2'}, {'hall': ' P 2 2 -1ac', 'hermann_mauguin': 'Pcna', 'hermann_mauguin_u': 'Pcna', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pcna', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Pcna:1'}, {'hall': '-P 2a 2c', 'hermann_mauguin': 'Pcna', 'hermann_mauguin_u': 'Pcna', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pcna', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z-1/2', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pcna:2'}, {'hall': '-P 2a 2a', 'hermann_mauguin': 'Pmma', 'hermann_mauguin_u': 'Pmma', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmma', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'universal_h_m': 'Pmma'}, {'hall': '-P 2b 2', 'hermann_mauguin': 'Pmmb', 'hermann_mauguin_u': 'Pmmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmmb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z'], 'universal_h_m': 'Pmmb'}, {'hall': '-P 2 2b', 'hermann_mauguin': 'Pbmm', 'hermann_mauguin_u': 'Pbmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pbmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'universal_h_m': 'Pbmm'}, {'hall': '-P 2c 2c', 'hermann_mauguin': 'Pcmm', 'hermann_mauguin_u': 'Pcmm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pcmm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z'], 'universal_h_m': 'Pcmm'}, {'hall': '-P 2c 2', 'hermann_mauguin': 'Pmcm', 'hermann_mauguin_u': 'Pmcm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmcm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2'], 'universal_h_m': 'Pmcm'}, {'hall': '-P 2 2a', 'hermann_mauguin': 'Pmam', 'hermann_mauguin_u': 'Pmam', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmam', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'universal_h_m': 'Pmam'}, {'hall': '-P 2a 2bc', 'hermann_mauguin': 'Pnna', 'hermann_mauguin_u': 'Pnna', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pnna', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pnna'}, {'hall': '-P 2b 2n', 'hermann_mauguin': 'Pnnb', 'hermann_mauguin_u': 'Pnnb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pnnb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pnnb'}, {'hall': '-P 2n 2b', 'hermann_mauguin': 'Pbnn', 'hermann_mauguin_u': 'Pbnn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y-1/2,z', 'x-1/2,-y,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pbnn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y-1/2,z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pbnn'}, {'hall': '-P 2ab 2c', 'hermann_mauguin': 'Pcnn', 'hermann_mauguin_u': 'Pcnn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pcnn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pcnn'}, {'hall': '-P 2ab 2n', 'hermann_mauguin': 'Pncn', 'hermann_mauguin_u': 'Pncn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z-1/2', 'x,-y,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pncn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z-1/2', 'x,-y,z-1/2'], 'universal_h_m': 'Pncn'}, {'hall': '-P 2n 2bc', 'hermann_mauguin': 'Pnan', 'hermann_mauguin_u': 'Pnan', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y-1/2,z-1/2', 'x-1/2,-y,z'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pnan', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y-1/2,z-1/2', 'x-1/2,-y,z'], 'universal_h_m': 'Pnan'}, {'hall': '-P 2ac 2', 'hermann_mauguin': 'Pmna', 'hermann_mauguin_u': 'Pmna', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z', 'x-1/2,-y,z-1/2'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pmna', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pmna'}, {'hall': '-P 2bc 2bc', 'hermann_mauguin': 'Pnmb', 'hermann_mauguin_u': 'Pnmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y-1/2,z-1/2', 'x,-y,z'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pnmb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y-1/2,z-1/2', 'x,-y,z'], 'universal_h_m': 'Pnmb'}, {'hall': '-P 2ab 2ab', 'hermann_mauguin': 'Pbmn', 'hermann_mauguin_u': 'Pbmn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z', 'x,-y,z'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pbmn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z', 'x,-y,z'], 'universal_h_m': 'Pbmn'}, {'hall': '-P 2 2ac', 'hermann_mauguin': 'Pcnm', 'hermann_mauguin_u': 'Pcnm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pcnm', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z-1/2', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pcnm'}, {'hall': '-P 2 2bc', 'hermann_mauguin': 'Pncm', 'hermann_mauguin_u': 'Pncm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pncm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z-1/2', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pncm'}, {'hall': '-P 2ab 2', 'hermann_mauguin': 'Pman', 'hermann_mauguin_u': 'Pman', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z', 'x-1/2,-y-1/2,z'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pman', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pman'}, {'hall': '-P 2a 2ac', 'hermann_mauguin': 'Pcca', 'hermann_mauguin_u': 'Pcca', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z-1/2', 'x,-y,z-1/2'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pcca', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z-1/2', 'x,-y,z-1/2'], 'universal_h_m': 'Pcca'}, {'hall': '-P 2b 2c', 'hermann_mauguin': 'Pccb', 'hermann_mauguin_u': 'Pccb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pccb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pccb'}, {'hall': '-P 2a 2b', 'hermann_mauguin': 'Pbaa', 'hermann_mauguin_u': 'Pbaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pbaa', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pbaa'}, {'hall': '-P 2ac 2c', 'hermann_mauguin': 'Pcaa', 'hermann_mauguin_u': 'Pcaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z-1/2', 'x-1/2,-y,z'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pcaa', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z-1/2', 'x-1/2,-y,z'], 'universal_h_m': 'Pcaa'}, {'hall': '-P 2bc 2b', 'hermann_mauguin': 'Pbcb', 'hermann_mauguin_u': 'Pbcb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y-1/2,z', 'x,-y,z-1/2'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pbcb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y-1/2,z', 'x,-y,z-1/2'], 'universal_h_m': 'Pbcb'}, {'hall': '-P 2b 2ab', 'hermann_mauguin': 'Pbab', 'hermann_mauguin_u': 'Pbab', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y,z'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pbab', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y,z'], 'universal_h_m': 'Pbab'}, {'hall': '-P 2 2ab', 'hermann_mauguin': 'Pbam', 'hermann_mauguin_u': 'Pbam', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 55, 'point_group': 'mmm', 'schoenflies': 'D2h^9', 'short_h_m': 'Pbam', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pbam'}, {'hall': '-P 2bc 2', 'hermann_mauguin': 'Pmcb', 'hermann_mauguin_u': 'Pmcb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y,z', 'x,-y-1/2,z-1/2'], 'number': 55, 'point_group': 'mmm', 'schoenflies': 'D2h^9', 'short_h_m': 'Pmcb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y,z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pmcb'}, {'hall': '-P 2ac 2ac', 'hermann_mauguin': 'Pcma', 'hermann_mauguin_u': 'Pcma', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y,z'], 'number': 55, 'point_group': 'mmm', 'schoenflies': 'D2h^9', 'short_h_m': 'Pcma', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y,z'], 'universal_h_m': 'Pcma'}, {'hall': '-P 2ab 2ac', 'hermann_mauguin': 'Pccn', 'hermann_mauguin_u': 'Pccn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 56, 'point_group': 'mmm', 'schoenflies': 'D2h^10', 'short_h_m': 'Pccn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y,z-1/2', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pccn'}, {'hall': '-P 2ac 2bc', 'hermann_mauguin': 'Pnaa', 'hermann_mauguin_u': 'Pnaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y-1/2,z-1/2', 'x-1/2,-y-1/2,z'], 'number': 56, 'point_group': 'mmm', 'schoenflies': 'D2h^10', 'short_h_m': 'Pnaa', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y-1/2,z-1/2', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pnaa'}, {'hall': '-P 2bc 2ab', 'hermann_mauguin': 'Pbnb', 'hermann_mauguin_u': 'Pbnb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y-1/2,z', 'x-1/2,-y,z-1/2'], 'number': 56, 'point_group': 'mmm', 'schoenflies': 'D2h^10', 'short_h_m': 'Pbnb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y-1/2,z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pbnb'}, {'hall': '-P 2c 2b', 'hermann_mauguin': 'Pbcm', 'hermann_mauguin_u': 'Pbcm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y-1/2,z', 'x,-y-1/2,z-1/2'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pbcm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y-1/2,z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pbcm'}, {'hall': '-P 2c 2ac', 'hermann_mauguin': 'Pcam', 'hermann_mauguin_u': 'Pcam', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y,z-1/2', 'x-1/2,-y,z'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pcam', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y,z-1/2', 'x-1/2,-y,z'], 'universal_h_m': 'Pcam'}, {'hall': '-P 2ac 2a', 'hermann_mauguin': 'Pmca', 'hermann_mauguin_u': 'Pmca', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z', 'x,-y,z-1/2'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pmca', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z', 'x,-y,z-1/2'], 'universal_h_m': 'Pmca'}, {'hall': '-P 2b 2a', 'hermann_mauguin': 'Pmab', 'hermann_mauguin_u': 'Pmab', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y,z', 'x-1/2,-y-1/2,z'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pmab', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y,z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pmab'}, {'hall': '-P 2a 2ab', 'hermann_mauguin': 'Pbma', 'hermann_mauguin_u': 'Pbma', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y-1/2,z', 'x,-y-1/2,z'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pbma', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y-1/2,z', 'x,-y-1/2,z'], 'universal_h_m': 'Pbma'}, {'hall': '-P 2bc 2c', 'hermann_mauguin': 'Pcmb', 'hermann_mauguin_u': 'Pcmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y,z-1/2', 'x,-y-1/2,z'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pcmb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y,z-1/2', 'x,-y-1/2,z'], 'universal_h_m': 'Pcmb'}, {'hall': '-P 2 2n', 'hermann_mauguin': 'Pnnm', 'hermann_mauguin_u': 'Pnnm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'number': 58, 'point_group': 'mmm', 'schoenflies': 'D2h^12', 'short_h_m': 'Pnnm', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pnnm'}, {'hall': '-P 2n 2', 'hermann_mauguin': 'Pmnn', 'hermann_mauguin_u': 'Pmnn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y,z', 'x-1/2,-y-1/2,z-1/2'], 'number': 58, 'point_group': 'mmm', 'schoenflies': 'D2h^12', 'short_h_m': 'Pmnn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y,z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pmnn'}, {'hall': '-P 2n 2n', 'hermann_mauguin': 'Pnmn', 'hermann_mauguin_u': 'Pnmn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x,-y,z'], 'number': 58, 'point_group': 'mmm', 'schoenflies': 'D2h^12', 'short_h_m': 'Pnmn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x,-y,z'], 'universal_h_m': 'Pnmn'}, {'hall': ' P 2 2ab -1ab', 'hermann_mauguin': 'Pmmn', 'hermann_mauguin_u': 'Pmmn', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pmmn', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'universal_h_m': 'Pmmn:1'}, {'hall': '-P 2ab 2a', 'hermann_mauguin': 'Pmmn', 'hermann_mauguin_u': 'Pmmn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y,z', 'x,-y-1/2,z'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pmmn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y,z', 'x,-y-1/2,z'], 'universal_h_m': 'Pmmn:2'}, {'hall': ' P 2bc 2 -1bc', 'hermann_mauguin': 'Pnmm', 'hermann_mauguin_u': 'Pnmm', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pnmm', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'universal_h_m': 'Pnmm:1'}, {'hall': '-P 2c 2bc', 'hermann_mauguin': 'Pnmm', 'hermann_mauguin_u': 'Pnmm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y-1/2,z-1/2', 'x,-y-1/2,z'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pnmm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y-1/2,z-1/2', 'x,-y-1/2,z'], 'universal_h_m': 'Pnmm:2'}, {'hall': ' P 2ac 2ac -1ac', 'hermann_mauguin': 'Pmnm', 'hermann_mauguin_u': 'Pmnm', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pmnm', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Pmnm:1'}, {'hall': '-P 2c 2a', 'hermann_mauguin': 'Pmnm', 'hermann_mauguin_u': 'Pmnm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y,z', 'x-1/2,-y,z-1/2'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pmnm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y,z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pmnm:2'}, {'hall': '-P 2n 2ab', 'hermann_mauguin': 'Pbcn', 'hermann_mauguin_u': 'Pbcn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y,z-1/2'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pbcn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y,z-1/2'], 'universal_h_m': 'Pbcn'}, {'hall': '-P 2n 2c', 'hermann_mauguin': 'Pcan', 'hermann_mauguin_u': 'Pcan', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y,z-1/2', 'x-1/2,-y-1/2,z'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pcan', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y,z-1/2', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pcan'}, {'hall': '-P 2a 2n', 'hermann_mauguin': 'Pnca', 'hermann_mauguin_u': 'Pnca', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y-1/2,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pnca', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y-1/2,z-1/2', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pnca'}, {'hall': '-P 2bc 2n', 'hermann_mauguin': 'Pnab', 'hermann_mauguin_u': 'Pnab', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y,z'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pnab', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y,z'], 'universal_h_m': 'Pnab'}, {'hall': '-P 2ac 2b', 'hermann_mauguin': 'Pbna', 'hermann_mauguin_u': 'Pbna', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y-1/2,z', 'x-1/2,-y-1/2,z-1/2'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pbna', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y-1/2,z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pbna'}, {'hall': '-P 2b 2ac', 'hermann_mauguin': 'Pcnb', 'hermann_mauguin_u': 'Pcnb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pcnb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pcnb'}, {'hall': '-P 2ac 2ab', 'hermann_mauguin': 'Pbca', 'hermann_mauguin_u': 'Pbca', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y-1/2,z-1/2'], 'number': 61, 'point_group': 'mmm', 'schoenflies': 'D2h^15', 'short_h_m': 'Pbca', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pbca'}, {'hall': '-P 2bc 2ac', 'hermann_mauguin': 'Pcab', 'hermann_mauguin_u': 'Pcab', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y,z-1/2', 'x-1/2,-y-1/2,z'], 'number': 61, 'point_group': 'mmm', 'schoenflies': 'D2h^15', 'short_h_m': 'Pcab', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y,z-1/2', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pcab'}, {'hall': '-P 2ac 2n', 'hermann_mauguin': 'Pnma', 'hermann_mauguin_u': 'Pnma', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x,-y-1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pnma', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x,-y-1/2,z'], 'universal_h_m': 'Pnma'}, {'hall': '-P 2bc 2a', 'hermann_mauguin': 'Pmnb', 'hermann_mauguin_u': 'Pmnb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y,z', 'x-1/2,-y-1/2,z-1/2'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pmnb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y,z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pmnb'}, {'hall': '-P 2c 2ab', 'hermann_mauguin': 'Pbnm', 'hermann_mauguin_u': 'Pbnm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z-1/2'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pbnm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pbnm'}, {'hall': '-P 2n 2ac', 'hermann_mauguin': 'Pcmn', 'hermann_mauguin_u': 'Pcmn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y-1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pcmn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y-1/2,z'], 'universal_h_m': 'Pcmn'}, {'hall': '-P 2n 2a', 'hermann_mauguin': 'Pmcn', 'hermann_mauguin_u': 'Pmcn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y,z', 'x,-y-1/2,z-1/2'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pmcn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y,z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pmcn'}, {'hall': '-P 2c 2n', 'hermann_mauguin': 'Pnam', 'hermann_mauguin_u': 'Pnam', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y-1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pnam', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pnam'}, {'hall': '-C 2c 2', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z-1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z-1/2'], 'universal_h_m': 'Cmcm'}, {'hall': '-C 2c 2c', 'hermann_mauguin': 'Ccmm', 'hermann_mauguin_u': 'Ccmm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Ccmm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z-1/2', '-x+1/2,y+1/2,z-1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ccmm'}, {'hall': '-A 2a 2a', 'hermann_mauguin': 'Amma', 'hermann_mauguin_u': 'Amma', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Amma', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y+1/2,-z+1/2', '-x-1/2,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Amma'}, {'hall': '-A 2 2a', 'hermann_mauguin': 'Amam', 'hermann_mauguin_u': 'Amam', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Amam', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x-1/2,y+1/2,z+1/2', 'x-1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Amam'}, {'hall': '-B 2 2b', 'hermann_mauguin': 'Bbmm', 'hermann_mauguin_u': 'Bbmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Bbmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y-1/2,z+1/2', 'x+1/2,-y-1/2,z+1/2'], 'universal_h_m': 'Bbmm'}, {'hall': '-B 2b 2', 'hermann_mauguin': 'Bmmb', 'hermann_mauguin_u': 'Bmmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Bmmb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y-1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y-1/2,z+1/2'], 'universal_h_m': 'Bmmb'}, {'hall': '-C 2ac 2', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z', 'x-1/2,-y,z-1/2'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z', 'x-1/2,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z-1/2', '-x+1/2,y+1/2,z', 'x,-y+1/2,z-1/2'], 'universal_h_m': 'Cmce'}, {'hall': '-C 2ac 2ac', 'hermann_mauguin': 'Ccme', 'hermann_mauguin_u': 'Ccme', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Ccme', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z-1/2', '-x,y+1/2,z-1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ccme'}, {'hall': '-A 2ab 2ab', 'hermann_mauguin': 'Aema', 'hermann_mauguin_u': 'Aema', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z', 'x,-y,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Aema', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y,-z+1/2', '-x-1/2,y,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Aema'}, {'hall': '-A 2 2ab', 'hermann_mauguin': 'Aeam', 'hermann_mauguin_u': 'Aeam', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Aeam', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1/2,y+1,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x-1/2,y,z+1/2', 'x-1/2,-y,z+1/2'], 'universal_h_m': 'Aeam'}, {'hall': '-B 2 2ab', 'hermann_mauguin': 'Bbem', 'hermann_mauguin_u': 'Bbem', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Bbem', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y-1/2,z+1/2', 'x,-y-1/2,z+1/2'], 'universal_h_m': 'Bbem'}, {'hall': '-B 2ab 2', 'hermann_mauguin': 'Bmeb', 'hermann_mauguin_u': 'Bmeb', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z', 'x-1/2,-y-1/2,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Bmeb', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z', 'x-1/2,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y-1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x,-y-1/2,z+1/2'], 'universal_h_m': 'Bmeb'}, {'hall': '-C 2 2', 'hermann_mauguin': 'Cmmm', 'hermann_mauguin_u': 'Cmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Cmmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Cmmm'}, {'hall': '-A 2 2', 'hermann_mauguin': 'Ammm', 'hermann_mauguin_u': 'Ammm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Ammm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Ammm'}, {'hall': '-B 2 2', 'hermann_mauguin': 'Bmmm', 'hermann_mauguin_u': 'Bmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Bmmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Bmmm'}, {'hall': '-C 2 2c', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z-1/2', 'x+1/2,-y+1/2,z-1/2'], 'universal_h_m': 'Cccm'}, {'hall': '-A 2a 2', 'hermann_mauguin': 'Amaa', 'hermann_mauguin_u': 'Amaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Amaa', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x-1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Amaa'}, {'hall': '-B 2b 2b', 'hermann_mauguin': 'Bbmb', 'hermann_mauguin_u': 'Bbmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Bbmb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y-1/2,-z+1/2', '-x+1/2,y-1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Bbmb'}, {'hall': '-C 2a 2', 'hermann_mauguin': 'Cmma', 'hermann_mauguin_u': 'Cmma', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Cmma', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z', 'x,-y+1/2,z'], 'universal_h_m': 'Cmma'}, {'hall': '-C 2a 2a', 'hermann_mauguin': 'Cmmb', 'hermann_mauguin_u': 'Cmmb', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Cmmb', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z', 'x+1,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Cmmb'}, {'hall': '-A 2b 2b', 'hermann_mauguin': 'Abmm', 'hermann_mauguin_u': 'Abmm', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Abmm', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1,z+1/2', 'x,-y+1,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x,y,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Abmm'}, {'hall': '-A 2 2b', 'hermann_mauguin': 'Acmm', 'hermann_mauguin_u': 'Acmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Acmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1,-z+1/2', '-x,y+1,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Acmm'}, {'hall': '-B 2 2a', 'hermann_mauguin': 'Bmcm', 'hermann_mauguin_u': 'Bmcm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Bmcm', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1,-y,-z+1/2', '-x+1,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Bmcm'}, {'hall': '-B 2a 2', 'hermann_mauguin': 'Bmam', 'hermann_mauguin_u': 'Bmam', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Bmam', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Bmam'}, {'hall': ' C 2 2 -1ac', 'hermann_mauguin': 'Ccce', 'hermann_mauguin_u': 'Ccce', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Ccce', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1,-y+1/2,-z+1/2', 'x+1,y+1/2,-z+1/2', '-x+1,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'Ccce:1'}, {'hall': '-C 2a 2ac', 'hermann_mauguin': 'Ccca', 'hermann_mauguin_u': 'Ccca', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z-1/2', 'x,-y,z-1/2'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Ccca', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z-1/2', 'x,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z', 'x+1,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x,y+1/2,z-1/2', 'x+1/2,-y+1/2,z-1/2'], 'universal_h_m': 'Ccca:2'}, {'hall': '-C 2a 2c', 'hermann_mauguin': 'Cccb', 'hermann_mauguin_u': 'Cccb', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Cccb', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z-1/2', 'x-1/2,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z-1/2', 'x,-y+1/2,z-1/2'], 'universal_h_m': 'Cccb:2'}, {'hall': ' A 2 2 -1ab', 'hermann_mauguin': 'Aeaa', 'hermann_mauguin_u': 'Aeaa', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Aeaa', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x+1/2,-y+1,-z+1/2', 'x+1/2,y+1,-z+1/2', '-x+1/2,y+1,z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'Aeaa:1'}, {'hall': '-A 2a 2b', 'hermann_mauguin': 'Abaa', 'hermann_mauguin_u': 'Abaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Abaa', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1,-z+1/2', '-x+1/2,y+1,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y+1/2,-z+1/2', '-x,y,z+1/2', 'x-1/2,-y,z+1/2'], 'universal_h_m': 'Abaa:2'}, {'hall': '-A 2ab 2b', 'hermann_mauguin': 'Acaa', 'hermann_mauguin_u': 'Acaa', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Acaa', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x,-y+1,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y,-z+1/2', '-x,y,z+1/2', 'x-1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Acaa:2'}, {'hall': ' B 2 2 -1ab', 'hermann_mauguin': 'Bbeb', 'hermann_mauguin_u': 'Bbeb', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Bbeb', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1,-y+1/2,-z+1/2', 'x+1,y+1/2,-z+1/2', '-x+1,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'Bbeb:1'}, {'hall': '-B 2ab 2b', 'hermann_mauguin': 'Bbcb', 'hermann_mauguin_u': 'Bbcb', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Bbcb', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y-1/2,-z+1/2', '-x+1/2,y-1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Bbcb:2'}, {'hall': '-B 2b 2ab', 'hermann_mauguin': 'Bbab', 'hermann_mauguin_u': 'Bbab', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Bbab', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y-1/2,-z+1/2', '-x,y-1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Bbab:2'}, {'hall': '-F 2 2', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Fmmm'}, {'hall': ' F 2 2 -1d', 'hermann_mauguin': 'Fddd', 'hermann_mauguin_u': 'Fddd', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/4,-y+1/4,-z+1/4', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', 'x+1/4,-y+1/4,z+1/4'], 'number': 70, 'point_group': 'mmm', 'schoenflies': 'D2h^24', 'short_h_m': 'Fddd', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/4,-y+1/4,-z+1/4', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', 'x+1/4,-y+1/4,z+1/4', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x+1/4,-y+3/4,-z+3/4', 'x+1/4,y+3/4,-z+3/4', '-x+1/4,y+3/4,z+3/4', 'x+1/4,-y+3/4,z+3/4', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+3/4,-y+1/4,-z+3/4', 'x+3/4,y+1/4,-z+3/4', '-x+3/4,y+1/4,z+3/4', 'x+3/4,-y+1/4,z+3/4', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+3/4,-y+3/4,-z+1/4', 'x+3/4,y+3/4,-z+1/4', '-x+3/4,y+3/4,z+1/4', 'x+3/4,-y+3/4,z+1/4'], 'universal_h_m': 'Fddd:1'}, {'hall': '-F 2uv 2vw', 'hermann_mauguin': 'Fddd', 'hermann_mauguin_u': 'Fddd', 'ncsym': ['x,y,z', '-x+1/4,-y+1/4,z', 'x,-y+1/4,-z+1/4', '-x+1/4,y,-z+1/4', '-x,-y,-z', 'x-1/4,y-1/4,-z', '-x,y-1/4,z-1/4', 'x-1/4,-y,z-1/4'], 'number': 70, 'point_group': 'mmm', 'schoenflies': 'D2h^24', 'short_h_m': 'Fddd', 'symops': ['x,y,z', '-x+1/4,-y+1/4,z', 'x,-y+1/4,-z+1/4', '-x+1/4,y,-z+1/4', '-x,-y,-z', 'x-1/4,y-1/4,-z', '-x,y-1/4,z-1/4', 'x-1/4,-y,z-1/4', 'x,y+1/2,z+1/2', '-x+1/4,-y+3/4,z+1/2', 'x,-y+3/4,-z+3/4', '-x+1/4,y+1/2,-z+3/4', '-x,-y+1/2,-z+1/2', 'x-1/4,y+1/4,-z+1/2', '-x,y+1/4,z+1/4', 'x-1/4,-y+1/2,z+1/4', 'x+1/2,y,z+1/2', '-x+3/4,-y+1/4,z+1/2', 'x+1/2,-y+1/4,-z+3/4', '-x+3/4,y,-z+3/4', '-x+1/2,-y,-z+1/2', 'x+1/4,y-1/4,-z+1/2', '-x+1/2,y-1/4,z+1/4', 'x+1/4,-y,z+1/4', 'x+1/2,y+1/2,z', '-x+3/4,-y+3/4,z', 'x+1/2,-y+3/4,-z+1/4', '-x+3/4,y+1/2,-z+1/4', '-x+1/2,-y+1/2,-z', 'x+1/4,y+1/4,-z', '-x+1/2,y+1/4,z-1/4', 'x+1/4,-y+1/2,z-1/4'], 'universal_h_m': 'Fddd:2'}, {'hall': '-I 2 2', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Immm'}, {'hall': '-I 2 2c', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ibam'}, {'hall': '-I 2a 2', 'hermann_mauguin': 'Imcb', 'hermann_mauguin_u': 'Imcb', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Imcb', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Imcb'}, {'hall': '-I 2b 2b', 'hermann_mauguin': 'Icma', 'hermann_mauguin_u': 'Icma', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Icma', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Icma'}, {'hall': '-I 2b 2c', 'hermann_mauguin': 'Ibca', 'hermann_mauguin_u': 'Ibca', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 73, 'point_group': 'mmm', 'schoenflies': 'D2h^27', 'short_h_m': 'Ibca', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Ibca'}, {'hall': '-I 2a 2b', 'hermann_mauguin': 'Icab', 'hermann_mauguin_u': 'Icab', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 73, 'point_group': 'mmm', 'schoenflies': 'D2h^27', 'short_h_m': 'Icab', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1,y+1,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Icab'}, {'hall': '-I 2b 2', 'hermann_mauguin': 'Imma', 'hermann_mauguin_u': 'Imma', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Imma', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Imma'}, {'hall': '-I 2a 2a', 'hermann_mauguin': 'Immb', 'hermann_mauguin_u': 'Immb', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Immb', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Immb'}, {'hall': '-I 2c 2c', 'hermann_mauguin': 'Ibmm', 'hermann_mauguin_u': 'Ibmm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Ibmm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Ibmm'}, {'hall': '-I 2 2b', 'hermann_mauguin': 'Icmm', 'hermann_mauguin_u': 'Icmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Icmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1/2,y+1,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Icmm'}, {'hall': '-I 2 2a', 'hermann_mauguin': 'Imcm', 'hermann_mauguin_u': 'Imcm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Imcm', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Imcm'}, {'hall': '-I 2c 2', 'hermann_mauguin': 'Imam', 'hermann_mauguin_u': 'Imam', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Imam', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Imam'}, {'hall': ' P 4', 'hermann_mauguin': 'P4', 'hermann_mauguin_u': 'P4', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z'], 'number': 75, 'point_group': '4', 'schoenflies': 'C4^1', 'short_h_m': 'P4', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z'], 'universal_h_m': 'P4'}, {'hall': ' P 4w', 'hermann_mauguin': 'P41', 'hermann_mauguin_u': 'P4_1', 'ncsym': ['x,y,z', '-y,x,z+1/4', '-x,-y,z+1/2', 'y,-x,z+3/4'], 'number': 76, 'point_group': '4', 'schoenflies': 'C4^2', 'short_h_m': 'P4_1', 'symops': ['x,y,z', '-y,x,z+1/4', '-x,-y,z+1/2', 'y,-x,z+3/4'], 'universal_h_m': 'P41'}, {'hall': ' P 4c', 'hermann_mauguin': 'P42', 'hermann_mauguin_u': 'P4_2', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2'], 'number': 77, 'point_group': '4', 'schoenflies': 'C4^3', 'short_h_m': 'P4_2', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2'], 'universal_h_m': 'P42'}, {'hall': ' P 4cw', 'hermann_mauguin': 'P43', 'hermann_mauguin_u': 'P4_3', 'ncsym': ['x,y,z', '-y,x,z+3/4', '-x,-y,z+1/2', 'y,-x,z+1/4'], 'number': 78, 'point_group': '4', 'schoenflies': 'C4^4', 'short_h_m': 'P4_3', 'symops': ['x,y,z', '-y,x,z+3/4', '-x,-y,z+1/2', 'y,-x,z+1/4'], 'universal_h_m': 'P43'}, {'hall': ' I 4', 'hermann_mauguin': 'I4', 'hermann_mauguin_u': 'I4', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z'], 'number': 79, 'point_group': '4', 'schoenflies': 'C4^5', 'short_h_m': 'I4', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2'], 'universal_h_m': 'I4'}, {'hall': ' I 4bw', 'hermann_mauguin': 'I41', 'hermann_mauguin_u': 'I4_1', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4'], 'number': 80, 'point_group': '4', 'schoenflies': 'C4^6', 'short_h_m': 'I4_1', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4'], 'universal_h_m': 'I41'}, {'hall': ' P -4', 'hermann_mauguin': 'P-4', 'hermann_mauguin_u': 'P-4', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z'], 'number': 81, 'point_group': '-4', 'schoenflies': 'S4^1', 'short_h_m': 'P-4', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z'], 'universal_h_m': 'P-4'}, {'hall': ' I -4', 'hermann_mauguin': 'I-4', 'hermann_mauguin_u': 'I-4', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z'], 'number': 82, 'point_group': '-4', 'schoenflies': 'S4^2', 'short_h_m': 'I-4', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2'], 'universal_h_m': 'I-4'}, {'hall': '-P 4', 'hermann_mauguin': 'P4/m', 'hermann_mauguin_u': 'P4/m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'number': 83, 'point_group': '4/m', 'schoenflies': 'C4h^1', 'short_h_m': 'P4/m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'universal_h_m': 'P4/m'}, {'hall': '-P 4c', 'hermann_mauguin': 'P42/m', 'hermann_mauguin_u': 'P4_2/m', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2'], 'number': 84, 'point_group': '4/m', 'schoenflies': 'C4h^2', 'short_h_m': 'P4_2/m', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2'], 'universal_h_m': 'P42/m'}, {'hall': ' P 4ab -1ab', 'hermann_mauguin': 'P4/n', 'hermann_mauguin_u': 'P4/n', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z'], 'number': 85, 'point_group': '4/m', 'schoenflies': 'C4h^3', 'short_h_m': 'P4/n', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z'], 'universal_h_m': 'P4/n:1'}, {'hall': '-P 4a', 'hermann_mauguin': 'P4/n', 'hermann_mauguin_u': 'P4/n', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z'], 'number': 85, 'point_group': '4/m', 'schoenflies': 'C4h^3', 'short_h_m': 'P4/n', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z'], 'universal_h_m': 'P4/n:2'}, {'hall': ' P 4n -1n', 'hermann_mauguin': 'P42/n', 'hermann_mauguin_u': 'P4_2/n', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z'], 'number': 86, 'point_group': '4/m', 'schoenflies': 'C4h^4', 'short_h_m': 'P4_2/n', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z'], 'universal_h_m': 'P42/n:1'}, {'hall': '-P 4bc', 'hermann_mauguin': 'P42/n', 'hermann_mauguin_u': 'P4_2/n', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y,-x-1/2,-z-1/2', 'x-1/2,y-1/2,-z', '-y-1/2,x,-z-1/2'], 'number': 86, 'point_group': '4/m', 'schoenflies': 'C4h^4', 'short_h_m': 'P4_2/n', 'symops': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y,-x-1/2,-z-1/2', 'x-1/2,y-1/2,-z', '-y-1/2,x,-z-1/2'], 'universal_h_m': 'P42/n:2'}, {'hall': '-I 4', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2'], 'universal_h_m': 'I4/m'}, {'hall': ' I 4bw -1bw', 'hermann_mauguin': 'I41/a', 'hermann_mauguin_u': 'I4_1/a', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2'], 'number': 88, 'point_group': '4/m', 'schoenflies': 'C4h^6', 'short_h_m': 'I4_1/a', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', '-x+1/2,-y+1,-z+3/4', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/4', '-y,x+1,-z'], 'universal_h_m': 'I41/a:1'}, {'hall': '-I 4ad', 'hermann_mauguin': 'I41/a', 'hermann_mauguin_u': 'I4_1/a', 'ncsym': ['x,y,z', '-y+3/4,x+1/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+3/4,-x+3/4,z+3/4', '-x,-y,-z', 'y-3/4,-x-1/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-3/4,x-3/4,-z-3/4'], 'number': 88, 'point_group': '4/m', 'schoenflies': 'C4h^6', 'short_h_m': 'I4_1/a', 'symops': ['x,y,z', '-y+3/4,x+1/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+3/4,-x+3/4,z+3/4', '-x,-y,-z', 'y-3/4,-x-1/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-3/4,x-3/4,-z-3/4', 'x+1/2,y+1/2,z+1/2', '-y+5/4,x+3/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+5/4,-x+5/4,z+5/4', '-x+1/2,-y+1/2,-z+1/2', 'y-1/4,-x+1/4,-z+1/4', 'x,y+1/2,-z', '-y-1/4,x-1/4,-z-1/4'], 'universal_h_m': 'I41/a:2'}, {'hall': ' P 4 2', 'hermann_mauguin': 'P422', 'hermann_mauguin_u': 'P422', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z'], 'number': 89, 'point_group': '422', 'schoenflies': 'D4^1', 'short_h_m': 'P422', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z'], 'universal_h_m': 'P422'}, {'hall': ' P 4ab 2ab', 'hermann_mauguin': 'P4212', 'hermann_mauguin_u': 'P42_12', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z'], 'number': 90, 'point_group': '422', 'schoenflies': 'D4^2', 'short_h_m': 'P42_12', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z'], 'universal_h_m': 'P4212'}, {'hall': ' P 4w 2c', 'hermann_mauguin': 'P4122', 'hermann_mauguin_u': 'P4_122', 'ncsym': ['x,y,z', '-y,x,z+1/4', '-x,-y,z+1/2', 'y,-x,z+3/4', 'x,-y,-z+1/2', 'y,x,-z+3/4', '-x,y,-z', '-y,-x,-z+1/4'], 'number': 91, 'point_group': '422', 'schoenflies': 'D4^3', 'short_h_m': 'P4_122', 'symops': ['x,y,z', '-y,x,z+1/4', '-x,-y,z+1/2', 'y,-x,z+3/4', 'x,-y,-z+1/2', 'y,x,-z+3/4', '-x,y,-z', '-y,-x,-z+1/4'], 'universal_h_m': 'P4122'}, {'hall': ' P 4abw 2nw', 'hermann_mauguin': 'P41212', 'hermann_mauguin_u': 'P4_12_12', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/4', '-x,-y,z+1/2', 'y+1/2,-x+1/2,z+3/4', 'x+1/2,-y+1/2,-z+3/4', 'y,x,-z', '-x+1/2,y+1/2,-z+1/4', '-y,-x,-z+1/2'], 'number': 92, 'point_group': '422', 'schoenflies': 'D4^4', 'short_h_m': 'P4_12_12', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/4', '-x,-y,z+1/2', 'y+1/2,-x+1/2,z+3/4', 'x+1/2,-y+1/2,-z+3/4', 'y,x,-z', '-x+1/2,y+1/2,-z+1/4', '-y,-x,-z+1/2'], 'universal_h_m': 'P41212'}, {'hall': ' P 4c 2', 'hermann_mauguin': 'P4222', 'hermann_mauguin_u': 'P4_222', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2'], 'number': 93, 'point_group': '422', 'schoenflies': 'D4^5', 'short_h_m': 'P4_222', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2'], 'universal_h_m': 'P4222'}, {'hall': ' P 4n 2n', 'hermann_mauguin': 'P42212', 'hermann_mauguin_u': 'P4_22_12', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z'], 'number': 94, 'point_group': '422', 'schoenflies': 'D4^6', 'short_h_m': 'P4_22_12', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z'], 'universal_h_m': 'P42212'}, {'hall': ' P 4cw 2c', 'hermann_mauguin': 'P4322', 'hermann_mauguin_u': 'P4_322', 'ncsym': ['x,y,z', '-y,x,z+3/4', '-x,-y,z+1/2', 'y,-x,z+1/4', 'x,-y,-z+1/2', 'y,x,-z+1/4', '-x,y,-z', '-y,-x,-z+3/4'], 'number': 95, 'point_group': '422', 'schoenflies': 'D4^7', 'short_h_m': 'P4_322', 'symops': ['x,y,z', '-y,x,z+3/4', '-x,-y,z+1/2', 'y,-x,z+1/4', 'x,-y,-z+1/2', 'y,x,-z+1/4', '-x,y,-z', '-y,-x,-z+3/4'], 'universal_h_m': 'P4322'}, {'hall': ' P 4nw 2abw', 'hermann_mauguin': 'P43212', 'hermann_mauguin_u': 'P4_32_12', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+3/4', '-x,-y,z+1/2', 'y+1/2,-x+1/2,z+1/4', 'x+1/2,-y+1/2,-z+1/4', 'y,x,-z', '-x+1/2,y+1/2,-z+3/4', '-y,-x,-z+1/2'], 'number': 96, 'point_group': '422', 'schoenflies': 'D4^8', 'short_h_m': 'P4_32_12', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+3/4', '-x,-y,z+1/2', 'y+1/2,-x+1/2,z+1/4', 'x+1/2,-y+1/2,-z+1/4', 'y,x,-z', '-x+1/2,y+1/2,-z+3/4', '-y,-x,-z+1/2'], 'universal_h_m': 'P43212'}, {'hall': ' I 4 2', 'hermann_mauguin': 'I422', 'hermann_mauguin_u': 'I422', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z'], 'number': 97, 'point_group': '422', 'schoenflies': 'D4^9', 'short_h_m': 'I422', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2'], 'universal_h_m': 'I422'}, {'hall': ' I 4bw 2bw', 'hermann_mauguin': 'I4122', 'hermann_mauguin_u': 'I4_122', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x,-y+1/2,-z+1/4', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+3/4', '-y,-x,-z'], 'number': 98, 'point_group': '422', 'schoenflies': 'D4^10', 'short_h_m': 'I4_122', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x,-y+1/2,-z+1/4', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+3/4', '-y,-x,-z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', 'x+1/2,-y+1,-z+3/4', 'y+1,x+1,-z+1', '-x+1,y+1/2,-z+5/4', '-y+1/2,-x+1/2,-z+1/2'], 'universal_h_m': 'I4122'}, {'hall': ' P 4 -2', 'hermann_mauguin': 'P4mm', 'hermann_mauguin_u': 'P4mm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 99, 'point_group': '4mm', 'schoenflies': 'C4v^1', 'short_h_m': 'P4mm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'universal_h_m': 'P4mm'}, {'hall': ' P 4 -2ab', 'hermann_mauguin': 'P4bm', 'hermann_mauguin_u': 'P4bm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'number': 100, 'point_group': '4mm', 'schoenflies': 'C4v^2', 'short_h_m': 'P4bm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P4bm'}, {'hall': ' P 4c -2c', 'hermann_mauguin': 'P42cm', 'hermann_mauguin_u': 'P4_2cm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'y,x,z'], 'number': 101, 'point_group': '4mm', 'schoenflies': 'C4v^3', 'short_h_m': 'P4_2cm', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'y,x,z'], 'universal_h_m': 'P42cm'}, {'hall': ' P 4n -2n', 'hermann_mauguin': 'P42nm', 'hermann_mauguin_u': 'P4_2nm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'number': 102, 'point_group': '4mm', 'schoenflies': 'C4v^4', 'short_h_m': 'P4_2nm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'universal_h_m': 'P42nm'}, {'hall': ' P 4 -2c', 'hermann_mauguin': 'P4cc', 'hermann_mauguin_u': 'P4cc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'number': 103, 'point_group': '4mm', 'schoenflies': 'C4v^5', 'short_h_m': 'P4cc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'P4cc'}, {'hall': ' P 4 -2n', 'hermann_mauguin': 'P4nc', 'hermann_mauguin_u': 'P4nc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 104, 'point_group': '4mm', 'schoenflies': 'C4v^6', 'short_h_m': 'P4nc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P4nc'}, {'hall': ' P 4c -2', 'hermann_mauguin': 'P42mc', 'hermann_mauguin_u': 'P4_2mc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'y,x,z+1/2'], 'number': 105, 'point_group': '4mm', 'schoenflies': 'C4v^7', 'short_h_m': 'P4_2mc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'y,x,z+1/2'], 'universal_h_m': 'P42mc'}, {'hall': ' P 4c -2ab', 'hermann_mauguin': 'P42bc', 'hermann_mauguin_u': 'P4_2bc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z+1/2'], 'number': 106, 'point_group': '4mm', 'schoenflies': 'C4v^8', 'short_h_m': 'P4_2bc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P42bc'}, {'hall': ' I 4 -2', 'hermann_mauguin': 'I4mm', 'hermann_mauguin_u': 'I4mm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 107, 'point_group': '4mm', 'schoenflies': 'C4v^9', 'short_h_m': 'I4mm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'I4mm'}, {'hall': ' I 4 -2c', 'hermann_mauguin': 'I4cm', 'hermann_mauguin_u': 'I4cm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'number': 108, 'point_group': '4mm', 'schoenflies': 'C4v^10', 'short_h_m': 'I4cm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,z+1', '-y+1/2,-x+1/2,z+1', 'x+1/2,-y+1/2,z+1', 'y+1/2,x+1/2,z+1'], 'universal_h_m': 'I4cm'}, {'hall': ' I 4bw -2', 'hermann_mauguin': 'I41md', 'hermann_mauguin_u': 'I4_1md', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,y,z', '-y,-x+1/2,z+1/4', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x,z+3/4'], 'number': 109, 'point_group': '4mm', 'schoenflies': 'C4v^11', 'short_h_m': 'I4_1md', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,y,z', '-y,-x+1/2,z+1/4', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x,z+3/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1,z+3/4', 'x+1,-y+1,z+1', 'y+1,x+1/2,z+5/4'], 'universal_h_m': 'I41md'}, {'hall': ' I 4bw -2c', 'hermann_mauguin': 'I41cd', 'hermann_mauguin_u': 'I4_1cd', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,y,z+1/2', '-y,-x+1/2,z+3/4', 'x+1/2,-y+1/2,z', 'y+1/2,x,z+1/4'], 'number': 110, 'point_group': '4mm', 'schoenflies': 'C4v^12', 'short_h_m': 'I4_1cd', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,y,z+1/2', '-y,-x+1/2,z+3/4', 'x+1/2,-y+1/2,z', 'y+1/2,x,z+1/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', '-x+1/2,y+1/2,z+1', '-y+1/2,-x+1,z+5/4', 'x+1,-y+1,z+1/2', 'y+1,x+1/2,z+3/4'], 'universal_h_m': 'I41cd'}, {'hall': ' P -4 2', 'hermann_mauguin': 'P-42m', 'hermann_mauguin_u': 'P-42m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z'], 'number': 111, 'point_group': '-42m', 'schoenflies': 'D2d^1', 'short_h_m': 'P-42m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z'], 'universal_h_m': 'P-42m'}, {'hall': ' P -4 2c', 'hermann_mauguin': 'P-42c', 'hermann_mauguin_u': 'P-42c', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z+1/2', '-y,-x,z+1/2', '-x,y,-z+1/2', 'y,x,z+1/2'], 'number': 112, 'point_group': '-42m', 'schoenflies': 'D2d^2', 'short_h_m': 'P-42c', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z+1/2', '-y,-x,z+1/2', '-x,y,-z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'P-42c'}, {'hall': ' P -4 2ab', 'hermann_mauguin': 'P-421m', 'hermann_mauguin_u': 'P-42_1m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,-y+1/2,-z', '-y+1/2,-x+1/2,z', '-x+1/2,y+1/2,-z', 'y+1/2,x+1/2,z'], 'number': 113, 'point_group': '-42m', 'schoenflies': 'D2d^3', 'short_h_m': 'P-42_1m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,-y+1/2,-z', '-y+1/2,-x+1/2,z', '-x+1/2,y+1/2,-z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P-421m'}, {'hall': ' P -4 2n', 'hermann_mauguin': 'P-421c', 'hermann_mauguin_u': 'P-42_1c', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 114, 'point_group': '-42m', 'schoenflies': 'D2d^4', 'short_h_m': 'P-42_1c', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P-421c'}, {'hall': ' P -4 -2', 'hermann_mauguin': 'P-4m2', 'hermann_mauguin_u': 'P-4m2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z', 'y,x,-z', 'x,-y,z', '-y,-x,-z'], 'number': 115, 'point_group': '-42m', 'schoenflies': 'D2d^5', 'short_h_m': 'P-4m2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z', 'y,x,-z', 'x,-y,z', '-y,-x,-z'], 'universal_h_m': 'P-4m2'}, {'hall': ' P -4 -2c', 'hermann_mauguin': 'P-4c2', 'hermann_mauguin_u': 'P-4c2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z+1/2', 'y,x,-z+1/2', 'x,-y,z+1/2', '-y,-x,-z+1/2'], 'number': 116, 'point_group': '-42m', 'schoenflies': 'D2d^6', 'short_h_m': 'P-4c2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z+1/2', 'y,x,-z+1/2', 'x,-y,z+1/2', '-y,-x,-z+1/2'], 'universal_h_m': 'P-4c2'}, {'hall': ' P -4 -2ab', 'hermann_mauguin': 'P-4b2', 'hermann_mauguin_u': 'P-4b2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x+1/2,y+1/2,z', 'y+1/2,x+1/2,-z', 'x+1/2,-y+1/2,z', '-y+1/2,-x+1/2,-z'], 'number': 117, 'point_group': '-42m', 'schoenflies': 'D2d^7', 'short_h_m': 'P-4b2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x+1/2,y+1/2,z', 'y+1/2,x+1/2,-z', 'x+1/2,-y+1/2,z', '-y+1/2,-x+1/2,-z'], 'universal_h_m': 'P-4b2'}, {'hall': ' P -4 -2n', 'hermann_mauguin': 'P-4n2', 'hermann_mauguin_u': 'P-4n2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', 'y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2'], 'number': 118, 'point_group': '-42m', 'schoenflies': 'D2d^8', 'short_h_m': 'P-4n2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', 'y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2'], 'universal_h_m': 'P-4n2'}, {'hall': ' I -4 -2', 'hermann_mauguin': 'I-4m2', 'hermann_mauguin_u': 'I-4m2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z', 'y,x,-z', 'x,-y,z', '-y,-x,-z'], 'number': 119, 'point_group': '-42m', 'schoenflies': 'D2d^9', 'short_h_m': 'I-4m2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z', 'y,x,-z', 'x,-y,z', '-y,-x,-z', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2'], 'universal_h_m': 'I-4m2'}, {'hall': ' I -4 -2c', 'hermann_mauguin': 'I-4c2', 'hermann_mauguin_u': 'I-4c2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z+1/2', 'y,x,-z+1/2', 'x,-y,z+1/2', '-y,-x,-z+1/2'], 'number': 120, 'point_group': '-42m', 'schoenflies': 'D2d^10', 'short_h_m': 'I-4c2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z+1/2', 'y,x,-z+1/2', 'x,-y,z+1/2', '-y,-x,-z+1/2', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1', 'y+1/2,x+1/2,-z+1', 'x+1/2,-y+1/2,z+1', '-y+1/2,-x+1/2,-z+1'], 'universal_h_m': 'I-4c2'}, {'hall': ' I -4 2', 'hermann_mauguin': 'I-42m', 'hermann_mauguin_u': 'I-42m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z'], 'number': 121, 'point_group': '-42m', 'schoenflies': 'D2d^11', 'short_h_m': 'I-42m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'I-42m'}, {'hall': ' I -4 2bw', 'hermann_mauguin': 'I-42d', 'hermann_mauguin_u': 'I-42d', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y+1/2,-z+1/4', '-y+1/2,-x,z+3/4', '-x,y+1/2,-z+1/4', 'y+1/2,x,z+3/4'], 'number': 122, 'point_group': '-42m', 'schoenflies': 'D2d^12', 'short_h_m': 'I-42d', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y+1/2,-z+1/4', '-y+1/2,-x,z+3/4', '-x,y+1/2,-z+1/4', 'y+1/2,x,z+3/4', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1,-z+3/4', '-y+1,-x+1/2,z+5/4', '-x+1/2,y+1,-z+3/4', 'y+1,x+1/2,z+5/4'], 'universal_h_m': 'I-42d'}, {'hall': '-P 4 2', 'hermann_mauguin': 'P4/mmm', 'hermann_mauguin_u': 'P4/mmm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 123, 'point_group': '4/mmm', 'schoenflies': 'D4h^1', 'short_h_m': 'P4/mmm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'universal_h_m': 'P4/mmm'}, {'hall': '-P 4 2c', 'hermann_mauguin': 'P4/mcc', 'hermann_mauguin_u': 'P4/mcc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z-1/2', '-y,-x,z-1/2', 'x,-y,z-1/2', 'y,x,z-1/2'], 'number': 124, 'point_group': '4/mmm', 'schoenflies': 'D4h^2', 'short_h_m': 'P4/mcc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z-1/2', '-y,-x,z-1/2', 'x,-y,z-1/2', 'y,x,z-1/2'], 'universal_h_m': 'P4/mcc'}, {'hall': ' P 4 2 -1ab', 'hermann_mauguin': 'P4/nbm', 'hermann_mauguin_u': 'P4/nbm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'number': 125, 'point_group': '4/mmm', 'schoenflies': 'D4h^3', 'short_h_m': 'P4/nbm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P4/nbm:1'}, {'hall': '-P 4a 2b', 'hermann_mauguin': 'P4/nbm', 'hermann_mauguin_u': 'P4/nbm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z', '-y,-x,z', 'x-1/2,-y,z', 'y-1/2,x-1/2,z'], 'number': 125, 'point_group': '4/mmm', 'schoenflies': 'D4h^3', 'short_h_m': 'P4/nbm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z', '-y,-x,z', 'x-1/2,-y,z', 'y-1/2,x-1/2,z'], 'universal_h_m': 'P4/nbm:2'}, {'hall': ' P 4 2 -1n', 'hermann_mauguin': 'P4/nnc', 'hermann_mauguin_u': 'P4/nnc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 126, 'point_group': '4/mmm', 'schoenflies': 'D4h^4', 'short_h_m': 'P4/nnc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P4/nnc:1'}, {'hall': '-P 4a 2bc', 'hermann_mauguin': 'P4/nnc', 'hermann_mauguin_u': 'P4/nnc', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z-1/2', '-y,-x,z-1/2', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z-1/2'], 'number': 126, 'point_group': '4/mmm', 'schoenflies': 'D4h^4', 'short_h_m': 'P4/nnc', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z-1/2', '-y,-x,z-1/2', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z-1/2'], 'universal_h_m': 'P4/nnc:2'}, {'hall': '-P 4 2ab', 'hermann_mauguin': 'P4/mbm', 'hermann_mauguin_u': 'P4/mbm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x-1/2,y-1/2,z', '-y-1/2,-x-1/2,z', 'x-1/2,-y-1/2,z', 'y-1/2,x-1/2,z'], 'number': 127, 'point_group': '4/mmm', 'schoenflies': 'D4h^5', 'short_h_m': 'P4/mbm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x-1/2,y-1/2,z', '-y-1/2,-x-1/2,z', 'x-1/2,-y-1/2,z', 'y-1/2,x-1/2,z'], 'universal_h_m': 'P4/mbm'}, {'hall': '-P 4 2n', 'hermann_mauguin': 'P4/mnc', 'hermann_mauguin_u': 'P4/mnc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x-1/2,y-1/2,z-1/2', '-y-1/2,-x-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2', 'y-1/2,x-1/2,z-1/2'], 'number': 128, 'point_group': '4/mmm', 'schoenflies': 'D4h^6', 'short_h_m': 'P4/mnc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x-1/2,y-1/2,z-1/2', '-y-1/2,-x-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2', 'y-1/2,x-1/2,z-1/2'], 'universal_h_m': 'P4/mnc'}, {'hall': ' P 4ab 2ab -1ab', 'hermann_mauguin': 'P4/nmm', 'hermann_mauguin_u': 'P4/nmm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z'], 'number': 129, 'point_group': '4/mmm', 'schoenflies': 'D4h^7', 'short_h_m': 'P4/nmm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P4/nmm:1'}, {'hall': '-P 4a 2a', 'hermann_mauguin': 'P4/nmm', 'hermann_mauguin_u': 'P4/nmm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x-1/2,y,z', '-y-1/2,-x-1/2,z', 'x,-y-1/2,z', 'y,x,z'], 'number': 129, 'point_group': '4/mmm', 'schoenflies': 'D4h^7', 'short_h_m': 'P4/nmm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x-1/2,y,z', '-y-1/2,-x-1/2,z', 'x,-y-1/2,z', 'y,x,z'], 'universal_h_m': 'P4/nmm:2'}, {'hall': ' P 4ab 2n -1ab', 'hermann_mauguin': 'P4/ncc', 'hermann_mauguin_u': 'P4/ncc', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z-1/2', '-y+1/2,-x+1/2,z-1/2', 'x,-y,z-1/2', 'y+1/2,x+1/2,z-1/2'], 'number': 130, 'point_group': '4/mmm', 'schoenflies': 'D4h^8', 'short_h_m': 'P4/ncc', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z-1/2', '-y+1/2,-x+1/2,z-1/2', 'x,-y,z-1/2', 'y+1/2,x+1/2,z-1/2'], 'universal_h_m': 'P4/ncc:1'}, {'hall': '-P 4a 2ac', 'hermann_mauguin': 'P4/ncc', 'hermann_mauguin_u': 'P4/ncc', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x-1/2,y,z-1/2', '-y-1/2,-x-1/2,z-1/2', 'x,-y-1/2,z-1/2', 'y,x,z-1/2'], 'number': 130, 'point_group': '4/mmm', 'schoenflies': 'D4h^8', 'short_h_m': 'P4/ncc', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x-1/2,y,z-1/2', '-y-1/2,-x-1/2,z-1/2', 'x,-y-1/2,z-1/2', 'y,x,z-1/2'], 'universal_h_m': 'P4/ncc:2'}, {'hall': '-P 4c 2', 'hermann_mauguin': 'P42/mmc', 'hermann_mauguin_u': 'P4_2/mmc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x,y,z', '-y,-x,z-1/2', 'x,-y,z', 'y,x,z-1/2'], 'number': 131, 'point_group': '4/mmm', 'schoenflies': 'D4h^9', 'short_h_m': 'P4_2/mmc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x,y,z', '-y,-x,z-1/2', 'x,-y,z', 'y,x,z-1/2'], 'universal_h_m': 'P42/mmc'}, {'hall': '-P 4c 2c', 'hermann_mauguin': 'P42/mcm', 'hermann_mauguin_u': 'P4_2/mcm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x,y,z-1/2', '-y,-x,z', 'x,-y,z-1/2', 'y,x,z'], 'number': 132, 'point_group': '4/mmm', 'schoenflies': 'D4h^10', 'short_h_m': 'P4_2/mcm', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x,y,z-1/2', '-y,-x,z', 'x,-y,z-1/2', 'y,x,z'], 'universal_h_m': 'P42/mcm'}, {'hall': ' P 4n 2c -1n', 'hermann_mauguin': 'P42/nbc', 'hermann_mauguin_u': 'P4_2/nbc', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z', 'y,x,z+1/2'], 'number': 133, 'point_group': '4/mmm', 'schoenflies': 'D4h^11', 'short_h_m': 'P4_2/nbc', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z', 'y,x,z+1/2'], 'universal_h_m': 'P42/nbc:1'}, {'hall': '-P 4ac 2b', 'hermann_mauguin': 'P42/nbc', 'hermann_mauguin_u': 'P4_2/nbc', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x,y-1/2,z', '-y,-x,z-1/2', 'x-1/2,-y,z', 'y-1/2,x-1/2,z-1/2'], 'number': 133, 'point_group': '4/mmm', 'schoenflies': 'D4h^11', 'short_h_m': 'P4_2/nbc', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x,y-1/2,z', '-y,-x,z-1/2', 'x-1/2,-y,z', 'y-1/2,x-1/2,z-1/2'], 'universal_h_m': 'P42/nbc:2'}, {'hall': ' P 4n 2 -1n', 'hermann_mauguin': 'P42/nnm', 'hermann_mauguin_u': 'P4_2/nnm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'number': 134, 'point_group': '4/mmm', 'schoenflies': 'D4h^12', 'short_h_m': 'P4_2/nnm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'universal_h_m': 'P42/nnm:1'}, {'hall': '-P 4ac 2bc', 'hermann_mauguin': 'P42/nnm', 'hermann_mauguin_u': 'P4_2/nnm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x,y-1/2,z-1/2', '-y,-x,z', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z'], 'number': 134, 'point_group': '4/mmm', 'schoenflies': 'D4h^12', 'short_h_m': 'P4_2/nnm', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x,y-1/2,z-1/2', '-y,-x,z', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z'], 'universal_h_m': 'P42/nnm:2'}, {'hall': '-P 4c 2ab', 'hermann_mauguin': 'P42/mbc', 'hermann_mauguin_u': 'P4_2/mbc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x-1/2,y-1/2,z', '-y-1/2,-x-1/2,z-1/2', 'x-1/2,-y-1/2,z', 'y-1/2,x-1/2,z-1/2'], 'number': 135, 'point_group': '4/mmm', 'schoenflies': 'D4h^13', 'short_h_m': 'P4_2/mbc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x-1/2,y-1/2,z', '-y-1/2,-x-1/2,z-1/2', 'x-1/2,-y-1/2,z', 'y-1/2,x-1/2,z-1/2'], 'universal_h_m': 'P42/mbc'}, {'hall': '-P 4n 2n', 'hermann_mauguin': 'P42/mnm', 'hermann_mauguin_u': 'P4_2/mnm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x-1/2,-z-1/2', 'x,y,-z', '-y-1/2,x-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', '-y,-x,z', 'x-1/2,-y-1/2,z-1/2', 'y,x,z'], 'number': 136, 'point_group': '4/mmm', 'schoenflies': 'D4h^14', 'short_h_m': 'P4_2/mnm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x-1/2,-z-1/2', 'x,y,-z', '-y-1/2,x-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', '-y,-x,z', 'x-1/2,-y-1/2,z-1/2', 'y,x,z'], 'universal_h_m': 'P42/mnm'}, {'hall': ' P 4n 2n -1n', 'hermann_mauguin': 'P42/nmc', 'hermann_mauguin_u': 'P4_2/nmc', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z', 'y+1/2,x+1/2,z+1/2'], 'number': 137, 'point_group': '4/mmm', 'schoenflies': 'D4h^15', 'short_h_m': 'P4_2/nmc', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P42/nmc:1'}, {'hall': '-P 4ac 2a', 'hermann_mauguin': 'P42/nmc', 'hermann_mauguin_u': 'P4_2/nmc', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x-1/2,y,z', '-y-1/2,-x-1/2,z-1/2', 'x,-y-1/2,z', 'y,x,z-1/2'], 'number': 137, 'point_group': '4/mmm', 'schoenflies': 'D4h^15', 'short_h_m': 'P4_2/nmc', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x-1/2,y,z', '-y-1/2,-x-1/2,z-1/2', 'x,-y-1/2,z', 'y,x,z-1/2'], 'universal_h_m': 'P42/nmc:2'}, {'hall': ' P 4n 2ab -1n', 'hermann_mauguin': 'P42/ncm', 'hermann_mauguin_u': 'P4_2/ncm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z', 'x,-y,z+1/2', 'y+1/2,x+1/2,z'], 'number': 138, 'point_group': '4/mmm', 'schoenflies': 'D4h^16', 'short_h_m': 'P4_2/ncm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z', 'x,-y,z+1/2', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P42/ncm:1'}, {'hall': '-P 4ac 2ac', 'hermann_mauguin': 'P42/ncm', 'hermann_mauguin_u': 'P4_2/ncm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x-1/2,y,z-1/2', '-y-1/2,-x-1/2,z', 'x,-y-1/2,z-1/2', 'y,x,z'], 'number': 138, 'point_group': '4/mmm', 'schoenflies': 'D4h^16', 'short_h_m': 'P4_2/ncm', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x-1/2,y,z-1/2', '-y-1/2,-x-1/2,z', 'x,-y-1/2,z-1/2', 'y,x,z'], 'universal_h_m': 'P42/ncm:2'}, {'hall': '-I 4 2', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'I4/mmm'}, {'hall': '-I 4 2c', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z-1/2', '-y,-x,z-1/2', 'x,-y,z-1/2', 'y,x,z-1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z-1/2', '-y,-x,z-1/2', 'x,-y,z-1/2', 'y,x,z-1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1', 'y+1/2,x+1/2,-z+1', '-x+1/2,y+1/2,-z+1', '-y+1/2,-x+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'I4/mcm'}, {'hall': ' I 4bw 2bw -1bw', 'hermann_mauguin': 'I41/amd', 'hermann_mauguin_u': 'I4_1/amd', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x,-y+1/2,-z+1/4', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+3/4', '-y,-x,-z', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', '-x,y,z', '-y-1/2,-x,z-1/4', 'x-1/2,-y+1/2,z-1/2', 'y,x+1/2,z+1/4'], 'number': 141, 'point_group': '4/mmm', 'schoenflies': 'D4h^19', 'short_h_m': 'I4_1/amd', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x,-y+1/2,-z+1/4', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+3/4', '-y,-x,-z', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', '-x,y,z', '-y-1/2,-x,z-1/4', 'x-1/2,-y+1/2,z-1/2', 'y,x+1/2,z+1/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', 'x+1/2,-y+1,-z+3/4', 'y+1,x+1,-z+1', '-x+1,y+1/2,-z+5/4', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1,-z+3/4', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/4', '-y,x+1,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x+1/2,z+1/4', 'x,-y+1,z', 'y+1/2,x+1,z+3/4'], 'universal_h_m': 'I41/amd:1'}, {'hall': '-I 4bd 2', 'hermann_mauguin': 'I41/amd', 'hermann_mauguin_u': 'I4_1/amd', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+3/4,-z+1/4', '-x+1/2,y,-z+1/2', '-y+1/4,-x+1/4,-z+3/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z', '-y-1/4,-x-3/4,z-1/4', 'x-1/2,-y,z-1/2', 'y-1/4,x-1/4,z-3/4'], 'number': 141, 'point_group': '4/mmm', 'schoenflies': 'D4h^19', 'short_h_m': 'I4_1/amd', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+3/4,-z+1/4', '-x+1/2,y,-z+1/2', '-y+1/4,-x+1/4,-z+3/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z', '-y-1/4,-x-3/4,z-1/4', 'x-1/2,-y,z-1/2', 'y-1/4,x-1/4,z-3/4', 'x+1/2,y+1/2,z+1/2', '-y+3/4,x+5/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+3/4,-x+3/4,z+5/4', 'x+1/2,-y+1/2,-z+1/2', 'y+3/4,x+5/4,-z+3/4', '-x+1,y+1/2,-z+1', '-y+3/4,-x+3/4,-z+5/4', '-x+1/2,-y+1/2,-z+1/2', 'y+1/4,-x-1/4,-z+1/4', 'x,y+1/2,-z', '-y+1/4,x+1/4,-z-1/4', '-x+1/2,y+1/2,z+1/2', '-y+1/4,-x-1/4,z+1/4', 'x,-y+1/2,z', 'y+1/4,x+1/4,z-1/4'], 'universal_h_m': 'I41/amd:2'}, {'hall': ' I 4bw 2aw -1bw', 'hermann_mauguin': 'I41/acd', 'hermann_mauguin_u': 'I4_1/acd', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x+1/2,-y,-z+1/4', 'y,x,-z+1/2', '-x,y+1/2,-z+3/4', '-y+1/2,-x+1/2,-z', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', '-x-1/2,y+1/2,z', '-y,-x+1/2,z-1/4', 'x,-y,z-1/2', 'y-1/2,x,z+1/4'], 'number': 142, 'point_group': '4/mmm', 'schoenflies': 'D4h^20', 'short_h_m': 'I4_1/acd', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x+1/2,-y,-z+1/4', 'y,x,-z+1/2', '-x,y+1/2,-z+3/4', '-y+1/2,-x+1/2,-z', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', '-x-1/2,y+1/2,z', '-y,-x+1/2,z-1/4', 'x,-y,z-1/2', 'y-1/2,x,z+1/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', 'x+1,-y+1/2,-z+3/4', 'y+1/2,x+1/2,-z+1', '-x+1/2,y+1,-z+5/4', '-y+1,-x+1,-z+1/2', '-x+1/2,-y+1,-z+3/4', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/4', '-y,x+1,-z', '-x,y+1,z+1/2', '-y+1/2,-x+1,z+1/4', 'x+1/2,-y+1/2,z', 'y,x+1/2,z+3/4'], 'universal_h_m': 'I41/acd:1'}, {'hall': '-I 4bd 2c', 'hermann_mauguin': 'I41/acd', 'hermann_mauguin_u': 'I4_1/acd', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z-1/2', '-y-1/4,-x-3/4,z-3/4', 'x-1/2,-y,z', 'y-1/4,x-1/4,z-1/4'], 'number': 142, 'point_group': '4/mmm', 'schoenflies': 'D4h^20', 'short_h_m': 'I4_1/acd', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z-1/2', '-y-1/4,-x-3/4,z-3/4', 'x-1/2,-y,z', 'y-1/4,x-1/4,z-1/4', 'x+1/2,y+1/2,z+1/2', '-y+3/4,x+5/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+3/4,-x+3/4,z+5/4', 'x+1/2,-y+1/2,-z+1', 'y+3/4,x+5/4,-z+5/4', '-x+1,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', '-x+1/2,-y+1/2,-z+1/2', 'y+1/4,-x-1/4,-z+1/4', 'x,y+1/2,-z', '-y+1/4,x+1/4,-z-1/4', '-x+1/2,y+1/2,z', '-y+1/4,-x-1/4,z-1/4', 'x,-y+1/2,z+1/2', 'y+1/4,x+1/4,z+1/4'], 'universal_h_m': 'I41/acd:2'}, {'hall': ' P 3', 'hermann_mauguin': 'P3', 'hermann_mauguin_u': 'P3', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z'], 'number': 143, 'point_group': '3', 'schoenflies': 'C3^1', 'short_h_m': 'P3', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z'], 'universal_h_m': 'P3'}, {'hall': ' P 31', 'hermann_mauguin': 'P31', 'hermann_mauguin_u': 'P3_1', 'ncsym': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3'], 'number': 144, 'point_group': '3', 'schoenflies': 'C3^2', 'short_h_m': 'P3_1', 'symops': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3'], 'universal_h_m': 'P31'}, {'hall': ' P 32', 'hermann_mauguin': 'P32', 'hermann_mauguin_u': 'P3_2', 'ncsym': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3'], 'number': 145, 'point_group': '3', 'schoenflies': 'C3^3', 'short_h_m': 'P3_2', 'symops': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3'], 'universal_h_m': 'P32'}, {'hall': ' R 3', 'hermann_mauguin': 'R3', 'hermann_mauguin_u': 'R3', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z'], 'number': 146, 'point_group': '3', 'schoenflies': 'C3^4', 'short_h_m': 'R3', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3'], 'universal_h_m': 'R3:H'}, {'hall': ' P 3*', 'hermann_mauguin': 'R3', 'hermann_mauguin_u': 'R3', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x'], 'number': 146, 'point_group': '3', 'schoenflies': 'C3^4', 'short_h_m': 'R3', 'symops': ['x,y,z', 'z,x,y', 'y,z,x'], 'universal_h_m': 'R3:R'}, {'hall': '-P 3', 'hermann_mauguin': 'P-3', 'hermann_mauguin_u': 'P-3', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z'], 'number': 147, 'point_group': '-3', 'schoenflies': 'C3i^1', 'short_h_m': 'P-3', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z'], 'universal_h_m': 'P-3'}, {'hall': '-R 3', 'hermann_mauguin': 'R-3', 'hermann_mauguin_u': 'R-3', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z'], 'number': 148, 'point_group': '-3', 'schoenflies': 'C3i^2', 'short_h_m': 'R-3', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', '-x+2/3,-y+1/3,-z+1/3', 'y+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,x+1/3,-z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', '-x+1/3,-y+2/3,-z+2/3', 'y+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,x+2/3,-z+2/3'], 'universal_h_m': 'R-3:H'}, {'hall': '-P 3*', 'hermann_mauguin': 'R-3', 'hermann_mauguin_u': 'R-3', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x'], 'number': 148, 'point_group': '-3', 'schoenflies': 'C3i^2', 'short_h_m': 'R-3', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x'], 'universal_h_m': 'R-3:R'}, {'hall': ' P 3 2', 'hermann_mauguin': 'P312', 'hermann_mauguin_u': 'P312', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z', 'x,x-y,-z', '-x+y,y,-z'], 'number': 149, 'point_group': '32', 'schoenflies': 'D3^1', 'short_h_m': 'P32', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z', 'x,x-y,-z', '-x+y,y,-z'], 'universal_h_m': 'P312'}, {'hall': ' P 3 2"', 'hermann_mauguin': 'P321', 'hermann_mauguin_u': 'P321', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z'], 'number': 150, 'point_group': '32', 'schoenflies': 'D3^2', 'short_h_m': 'P32', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z'], 'universal_h_m': 'P321'}, {'hall': ' P 31 2 (0 0 4)', 'hermann_mauguin': 'P3112', 'hermann_mauguin_u': 'P3_112', 'ncsym': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3', '-y,-x,-z+2/3', 'x,x-y,-z', '-x+y,y,-z+1/3'], 'number': 151, 'point_group': '32', 'schoenflies': 'D3^3', 'short_h_m': 'P3_12', 'symops': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3', '-y,-x,-z+2/3', 'x,x-y,-z', '-x+y,y,-z+1/3'], 'universal_h_m': 'P3112'}, {'hall': ' P 31 2"', 'hermann_mauguin': 'P3121', 'hermann_mauguin_u': 'P3_121', 'ncsym': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3', 'y,x,-z', '-x,-x+y,-z+1/3', 'x-y,-y,-z+2/3'], 'number': 152, 'point_group': '32', 'schoenflies': 'D3^4', 'short_h_m': 'P3_12', 'symops': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3', 'y,x,-z', '-x,-x+y,-z+1/3', 'x-y,-y,-z+2/3'], 'universal_h_m': 'P3121'}, {'hall': ' P 32 2 (0 0 2)', 'hermann_mauguin': 'P3212', 'hermann_mauguin_u': 'P3_212', 'ncsym': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3', '-y,-x,-z+1/3', 'x,x-y,-z', '-x+y,y,-z+2/3'], 'number': 153, 'point_group': '32', 'schoenflies': 'D3^5', 'short_h_m': 'P3_22', 'symops': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3', '-y,-x,-z+1/3', 'x,x-y,-z', '-x+y,y,-z+2/3'], 'universal_h_m': 'P3212'}, {'hall': ' P 32 2"', 'hermann_mauguin': 'P3221', 'hermann_mauguin_u': 'P3_221', 'ncsym': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3', 'y,x,-z', '-x,-x+y,-z+2/3', 'x-y,-y,-z+1/3'], 'number': 154, 'point_group': '32', 'schoenflies': 'D3^6', 'short_h_m': 'P3_22', 'symops': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3', 'y,x,-z', '-x,-x+y,-z+2/3', 'x-y,-y,-z+1/3'], 'universal_h_m': 'P3221'}, {'hall': ' R 3 2"', 'hermann_mauguin': 'R32', 'hermann_mauguin_u': 'R32', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z'], 'number': 155, 'point_group': '32', 'schoenflies': 'D3^7', 'short_h_m': 'R32', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', 'y+2/3,x+1/3,-z+1/3', '-x+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,-y+1/3,-z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', 'y+1/3,x+2/3,-z+2/3', '-x+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,-y+2/3,-z+2/3'], 'universal_h_m': 'R32:H'}, {'hall': ' P 3* 2', 'hermann_mauguin': 'R32', 'hermann_mauguin_u': 'R32', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', '-y,-x,-z', '-z,-y,-x', '-x,-z,-y'], 'number': 155, 'point_group': '32', 'schoenflies': 'D3^7', 'short_h_m': 'R32', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', '-y,-x,-z', '-z,-y,-x', '-x,-z,-y'], 'universal_h_m': 'R32:R'}, {'hall': ' P 3 -2"', 'hermann_mauguin': 'P3m1', 'hermann_mauguin_u': 'P3m1', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'number': 156, 'point_group': '3m', 'schoenflies': 'C3v^1', 'short_h_m': 'P3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'universal_h_m': 'P3m1'}, {'hall': ' P 3 -2', 'hermann_mauguin': 'P31m', 'hermann_mauguin_u': 'P31m', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,z', '-x,-x+y,z', 'x-y,-y,z'], 'number': 157, 'point_group': '3m', 'schoenflies': 'C3v^2', 'short_h_m': 'P3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,z', '-x,-x+y,z', 'x-y,-y,z'], 'universal_h_m': 'P31m'}, {'hall': ' P 3 -2"c', 'hermann_mauguin': 'P3c1', 'hermann_mauguin_u': 'P3c1', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z+1/2', 'x,x-y,z+1/2', '-x+y,y,z+1/2'], 'number': 158, 'point_group': '3m', 'schoenflies': 'C3v^3', 'short_h_m': 'P3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z+1/2', 'x,x-y,z+1/2', '-x+y,y,z+1/2'], 'universal_h_m': 'P3c1'}, {'hall': ' P 3 -2c', 'hermann_mauguin': 'P31c', 'hermann_mauguin_u': 'P31c', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,z+1/2', '-x,-x+y,z+1/2', 'x-y,-y,z+1/2'], 'number': 159, 'point_group': '3m', 'schoenflies': 'C3v^4', 'short_h_m': 'P3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,z+1/2', '-x,-x+y,z+1/2', 'x-y,-y,z+1/2'], 'universal_h_m': 'P31c'}, {'hall': ' R 3 -2"', 'hermann_mauguin': 'R3m', 'hermann_mauguin_u': 'R3m', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'number': 160, 'point_group': '3m', 'schoenflies': 'C3v^5', 'short_h_m': 'R3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', '-y+2/3,-x+1/3,z+1/3', 'x+2/3,x-y+1/3,z+1/3', '-x+y+2/3,y+1/3,z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', '-y+1/3,-x+2/3,z+2/3', 'x+1/3,x-y+2/3,z+2/3', '-x+y+1/3,y+2/3,z+2/3'], 'universal_h_m': 'R3m:H'}, {'hall': ' P 3* -2', 'hermann_mauguin': 'R3m', 'hermann_mauguin_u': 'R3m', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', 'y,x,z', 'z,y,x', 'x,z,y'], 'number': 160, 'point_group': '3m', 'schoenflies': 'C3v^5', 'short_h_m': 'R3m', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', 'y,x,z', 'z,y,x', 'x,z,y'], 'universal_h_m': 'R3m:R'}, {'hall': ' R 3 -2"c', 'hermann_mauguin': 'R3c', 'hermann_mauguin_u': 'R3c', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z+1/2', 'x,x-y,z+1/2', '-x+y,y,z+1/2'], 'number': 161, 'point_group': '3m', 'schoenflies': 'C3v^6', 'short_h_m': 'R3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z+1/2', 'x,x-y,z+1/2', '-x+y,y,z+1/2', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', '-y+2/3,-x+1/3,z+5/6', 'x+2/3,x-y+1/3,z+5/6', '-x+y+2/3,y+1/3,z+5/6', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', '-y+1/3,-x+2/3,z+7/6', 'x+1/3,x-y+2/3,z+7/6', '-x+y+1/3,y+2/3,z+7/6'], 'universal_h_m': 'R3c:H'}, {'hall': ' P 3* -2n', 'hermann_mauguin': 'R3c', 'hermann_mauguin_u': 'R3c', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', 'y+1/2,x+1/2,z+1/2', 'z+1/2,y+1/2,x+1/2', 'x+1/2,z+1/2,y+1/2'], 'number': 161, 'point_group': '3m', 'schoenflies': 'C3v^6', 'short_h_m': 'R3c', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', 'y+1/2,x+1/2,z+1/2', 'z+1/2,y+1/2,x+1/2', 'x+1/2,z+1/2,y+1/2'], 'universal_h_m': 'R3c:R'}, {'hall': '-P 3 2', 'hermann_mauguin': 'P-31m', 'hermann_mauguin_u': 'P-31m', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z', 'x,x-y,-z', '-x+y,y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'y,x,z', '-x,-x+y,z', 'x-y,-y,z'], 'number': 162, 'point_group': '-3m', 'schoenflies': 'D3d^1', 'short_h_m': 'P-3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z', 'x,x-y,-z', '-x+y,y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'y,x,z', '-x,-x+y,z', 'x-y,-y,z'], 'universal_h_m': 'P-31m'}, {'hall': '-P 3 2c', 'hermann_mauguin': 'P-31c', 'hermann_mauguin_u': 'P-31c', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z+1/2', 'x,x-y,-z+1/2', '-x+y,y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'y,x,z-1/2', '-x,-x+y,z-1/2', 'x-y,-y,z-1/2'], 'number': 163, 'point_group': '-3m', 'schoenflies': 'D3d^2', 'short_h_m': 'P-3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z+1/2', 'x,x-y,-z+1/2', '-x+y,y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'y,x,z-1/2', '-x,-x+y,z-1/2', 'x-y,-y,z-1/2'], 'universal_h_m': 'P-31c'}, {'hall': '-P 3 2"', 'hermann_mauguin': 'P-3m1', 'hermann_mauguin_u': 'P-3m1', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'number': 164, 'point_group': '-3m', 'schoenflies': 'D3d^3', 'short_h_m': 'P-3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'universal_h_m': 'P-3m1'}, {'hall': '-P 3 2"c', 'hermann_mauguin': 'P-3c1', 'hermann_mauguin_u': 'P-3c1', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z+1/2', '-x,-x+y,-z+1/2', 'x-y,-y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z-1/2', 'x,x-y,z-1/2', '-x+y,y,z-1/2'], 'number': 165, 'point_group': '-3m', 'schoenflies': 'D3d^4', 'short_h_m': 'P-3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z+1/2', '-x,-x+y,-z+1/2', 'x-y,-y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z-1/2', 'x,x-y,z-1/2', '-x+y,y,z-1/2'], 'universal_h_m': 'P-3c1'}, {'hall': '-R 3 2"', 'hermann_mauguin': 'R-3m', 'hermann_mauguin_u': 'R-3m', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'number': 166, 'point_group': '-3m', 'schoenflies': 'D3d^5', 'short_h_m': 'R-3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', 'y+2/3,x+1/3,-z+1/3', '-x+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,-y+1/3,-z+1/3', '-x+2/3,-y+1/3,-z+1/3', 'y+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,x+1/3,-z+1/3', '-y+2/3,-x+1/3,z+1/3', 'x+2/3,x-y+1/3,z+1/3', '-x+y+2/3,y+1/3,z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', 'y+1/3,x+2/3,-z+2/3', '-x+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,-y+2/3,-z+2/3', '-x+1/3,-y+2/3,-z+2/3', 'y+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,x+2/3,-z+2/3', '-y+1/3,-x+2/3,z+2/3', 'x+1/3,x-y+2/3,z+2/3', '-x+y+1/3,y+2/3,z+2/3'], 'universal_h_m': 'R-3m:H'}, {'hall': '-P 3* 2', 'hermann_mauguin': 'R-3m', 'hermann_mauguin_u': 'R-3m', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', '-y,-x,-z', '-z,-y,-x', '-x,-z,-y', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y,x,z', 'z,y,x', 'x,z,y'], 'number': 166, 'point_group': '-3m', 'schoenflies': 'D3d^5', 'short_h_m': 'R-3m', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', '-y,-x,-z', '-z,-y,-x', '-x,-z,-y', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y,x,z', 'z,y,x', 'x,z,y'], 'universal_h_m': 'R-3m:R'}, {'hall': '-R 3 2"c', 'hermann_mauguin': 'R-3c', 'hermann_mauguin_u': 'R-3c', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z+1/2', '-x,-x+y,-z+1/2', 'x-y,-y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z-1/2', 'x,x-y,z-1/2', '-x+y,y,z-1/2'], 'number': 167, 'point_group': '-3m', 'schoenflies': 'D3d^6', 'short_h_m': 'R-3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z+1/2', '-x,-x+y,-z+1/2', 'x-y,-y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z-1/2', 'x,x-y,z-1/2', '-x+y,y,z-1/2', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', 'y+2/3,x+1/3,-z+5/6', '-x+2/3,-x+y+1/3,-z+5/6', 'x-y+2/3,-y+1/3,-z+5/6', '-x+2/3,-y+1/3,-z+1/3', 'y+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,x+1/3,-z+1/3', '-y+2/3,-x+1/3,z-1/6', 'x+2/3,x-y+1/3,z-1/6', '-x+y+2/3,y+1/3,z-1/6', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', 'y+1/3,x+2/3,-z+7/6', '-x+1/3,-x+y+2/3,-z+7/6', 'x-y+1/3,-y+2/3,-z+7/6', '-x+1/3,-y+2/3,-z+2/3', 'y+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,x+2/3,-z+2/3', '-y+1/3,-x+2/3,z+1/6', 'x+1/3,x-y+2/3,z+1/6', '-x+y+1/3,y+2/3,z+1/6'], 'universal_h_m': 'R-3c:H'}, {'hall': '-P 3* 2n', 'hermann_mauguin': 'R-3c', 'hermann_mauguin_u': 'R-3c', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', '-y+1/2,-x+1/2,-z+1/2', '-z+1/2,-y+1/2,-x+1/2', '-x+1/2,-z+1/2,-y+1/2', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y-1/2,x-1/2,z-1/2', 'z-1/2,y-1/2,x-1/2', 'x-1/2,z-1/2,y-1/2'], 'number': 167, 'point_group': '-3m', 'schoenflies': 'D3d^6', 'short_h_m': 'R-3c', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', '-y+1/2,-x+1/2,-z+1/2', '-z+1/2,-y+1/2,-x+1/2', '-x+1/2,-z+1/2,-y+1/2', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y-1/2,x-1/2,z-1/2', 'z-1/2,y-1/2,x-1/2', 'x-1/2,z-1/2,y-1/2'], 'universal_h_m': 'R-3c:R'}, {'hall': ' P 6', 'hermann_mauguin': 'P6', 'hermann_mauguin_u': 'P6', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z'], 'number': 168, 'point_group': '6', 'schoenflies': 'C6^1', 'short_h_m': 'P6', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z'], 'universal_h_m': 'P6'}, {'hall': ' P 61', 'hermann_mauguin': 'P61', 'hermann_mauguin_u': 'P6_1', 'ncsym': ['x,y,z', 'x-y,x,z+1/6', '-y,x-y,z+1/3', '-x,-y,z+1/2', '-x+y,-x,z+2/3', 'y,-x+y,z+5/6'], 'number': 169, 'point_group': '6', 'schoenflies': 'C6^2', 'short_h_m': 'P6_1', 'symops': ['x,y,z', 'x-y,x,z+1/6', '-y,x-y,z+1/3', '-x,-y,z+1/2', '-x+y,-x,z+2/3', 'y,-x+y,z+5/6'], 'universal_h_m': 'P61'}, {'hall': ' P 65', 'hermann_mauguin': 'P65', 'hermann_mauguin_u': 'P6_5', 'ncsym': ['x,y,z', 'x-y,x,z+5/6', '-y,x-y,z+2/3', '-x,-y,z+1/2', '-x+y,-x,z+1/3', 'y,-x+y,z+1/6'], 'number': 170, 'point_group': '6', 'schoenflies': 'C6^3', 'short_h_m': 'P6_5', 'symops': ['x,y,z', 'x-y,x,z+5/6', '-y,x-y,z+2/3', '-x,-y,z+1/2', '-x+y,-x,z+1/3', 'y,-x+y,z+1/6'], 'universal_h_m': 'P65'}, {'hall': ' P 62', 'hermann_mauguin': 'P62', 'hermann_mauguin_u': 'P6_2', 'ncsym': ['x,y,z', 'x-y,x,z+1/3', '-y,x-y,z+2/3', '-x,-y,z', '-x+y,-x,z+1/3', 'y,-x+y,z+2/3'], 'number': 171, 'point_group': '6', 'schoenflies': 'C6^4', 'short_h_m': 'P6_2', 'symops': ['x,y,z', 'x-y,x,z+1/3', '-y,x-y,z+2/3', '-x,-y,z', '-x+y,-x,z+1/3', 'y,-x+y,z+2/3'], 'universal_h_m': 'P62'}, {'hall': ' P 64', 'hermann_mauguin': 'P64', 'hermann_mauguin_u': 'P6_4', 'ncsym': ['x,y,z', 'x-y,x,z+2/3', '-y,x-y,z+1/3', '-x,-y,z', '-x+y,-x,z+2/3', 'y,-x+y,z+1/3'], 'number': 172, 'point_group': '6', 'schoenflies': 'C6^5', 'short_h_m': 'P6_4', 'symops': ['x,y,z', 'x-y,x,z+2/3', '-y,x-y,z+1/3', '-x,-y,z', '-x+y,-x,z+2/3', 'y,-x+y,z+1/3'], 'universal_h_m': 'P64'}, {'hall': ' P 6c', 'hermann_mauguin': 'P63', 'hermann_mauguin_u': 'P6_3', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2'], 'number': 173, 'point_group': '6', 'schoenflies': 'C6^6', 'short_h_m': 'P6_3', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2'], 'universal_h_m': 'P63'}, {'hall': ' P -6', 'hermann_mauguin': 'P-6', 'hermann_mauguin_u': 'P-6', 'ncsym': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z'], 'number': 174, 'point_group': '-6', 'schoenflies': 'C3h^1', 'short_h_m': 'P-6', 'symops': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z'], 'universal_h_m': 'P-6'}, {'hall': '-P 6', 'hermann_mauguin': 'P6/m', 'hermann_mauguin_u': 'P6/m', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z'], 'number': 175, 'point_group': '6/m', 'schoenflies': 'C6h^1', 'short_h_m': 'P6/m', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z'], 'universal_h_m': 'P6/m'}, {'hall': '-P 6c', 'hermann_mauguin': 'P63/m', 'hermann_mauguin_u': 'P6_3/m', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2'], 'number': 176, 'point_group': '6/m', 'schoenflies': 'C6h^2', 'short_h_m': 'P6_3/m', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2'], 'universal_h_m': 'P63/m'}, {'hall': ' P 6 2', 'hermann_mauguin': 'P622', 'hermann_mauguin_u': 'P622', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z'], 'number': 177, 'point_group': '622', 'schoenflies': 'D6^1', 'short_h_m': 'P622', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z'], 'universal_h_m': 'P622'}, {'hall': ' P 61 2 (0 0 5)', 'hermann_mauguin': 'P6122', 'hermann_mauguin_u': 'P6_122', 'ncsym': ['x,y,z', 'x-y,x,z+1/6', '-y,x-y,z+1/3', '-x,-y,z+1/2', '-x+y,-x,z+2/3', 'y,-x+y,z+5/6', '-y,-x,-z+5/6', 'x-y,-y,-z', 'x,x-y,-z+1/6', 'y,x,-z+1/3', '-x+y,y,-z+1/2', '-x,-x+y,-z+2/3'], 'number': 178, 'point_group': '622', 'schoenflies': 'D6^2', 'short_h_m': 'P6_122', 'symops': ['x,y,z', 'x-y,x,z+1/6', '-y,x-y,z+1/3', '-x,-y,z+1/2', '-x+y,-x,z+2/3', 'y,-x+y,z+5/6', '-y,-x,-z+5/6', 'x-y,-y,-z', 'x,x-y,-z+1/6', 'y,x,-z+1/3', '-x+y,y,-z+1/2', '-x,-x+y,-z+2/3'], 'universal_h_m': 'P6122'}, {'hall': ' P 65 2 (0 0 1)', 'hermann_mauguin': 'P6522', 'hermann_mauguin_u': 'P6_522', 'ncsym': ['x,y,z', 'x-y,x,z+5/6', '-y,x-y,z+2/3', '-x,-y,z+1/2', '-x+y,-x,z+1/3', 'y,-x+y,z+1/6', '-y,-x,-z+1/6', 'x-y,-y,-z', 'x,x-y,-z+5/6', 'y,x,-z+2/3', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/3'], 'number': 179, 'point_group': '622', 'schoenflies': 'D6^3', 'short_h_m': 'P6_522', 'symops': ['x,y,z', 'x-y,x,z+5/6', '-y,x-y,z+2/3', '-x,-y,z+1/2', '-x+y,-x,z+1/3', 'y,-x+y,z+1/6', '-y,-x,-z+1/6', 'x-y,-y,-z', 'x,x-y,-z+5/6', 'y,x,-z+2/3', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/3'], 'universal_h_m': 'P6522'}, {'hall': ' P 62 2 (0 0 4)', 'hermann_mauguin': 'P6222', 'hermann_mauguin_u': 'P6_222', 'ncsym': ['x,y,z', 'x-y,x,z+1/3', '-y,x-y,z+2/3', '-x,-y,z', '-x+y,-x,z+1/3', 'y,-x+y,z+2/3', '-y,-x,-z+2/3', 'x-y,-y,-z', 'x,x-y,-z+1/3', 'y,x,-z+2/3', '-x+y,y,-z', '-x,-x+y,-z+1/3'], 'number': 180, 'point_group': '622', 'schoenflies': 'D6^4', 'short_h_m': 'P6_222', 'symops': ['x,y,z', 'x-y,x,z+1/3', '-y,x-y,z+2/3', '-x,-y,z', '-x+y,-x,z+1/3', 'y,-x+y,z+2/3', '-y,-x,-z+2/3', 'x-y,-y,-z', 'x,x-y,-z+1/3', 'y,x,-z+2/3', '-x+y,y,-z', '-x,-x+y,-z+1/3'], 'universal_h_m': 'P6222'}, {'hall': ' P 64 2 (0 0 2)', 'hermann_mauguin': 'P6422', 'hermann_mauguin_u': 'P6_422', 'ncsym': ['x,y,z', 'x-y,x,z+2/3', '-y,x-y,z+1/3', '-x,-y,z', '-x+y,-x,z+2/3', 'y,-x+y,z+1/3', '-y,-x,-z+1/3', 'x-y,-y,-z', 'x,x-y,-z+2/3', 'y,x,-z+1/3', '-x+y,y,-z', '-x,-x+y,-z+2/3'], 'number': 181, 'point_group': '622', 'schoenflies': 'D6^5', 'short_h_m': 'P6_422', 'symops': ['x,y,z', 'x-y,x,z+2/3', '-y,x-y,z+1/3', '-x,-y,z', '-x+y,-x,z+2/3', 'y,-x+y,z+1/3', '-y,-x,-z+1/3', 'x-y,-y,-z', 'x,x-y,-z+2/3', 'y,x,-z+1/3', '-x+y,y,-z', '-x,-x+y,-z+2/3'], 'universal_h_m': 'P6422'}, {'hall': ' P 6c 2c', 'hermann_mauguin': 'P6322', 'hermann_mauguin_u': 'P6_322', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z'], 'number': 182, 'point_group': '622', 'schoenflies': 'D6^6', 'short_h_m': 'P6_322', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z'], 'universal_h_m': 'P6322'}, {'hall': ' P 6 -2', 'hermann_mauguin': 'P6mm', 'hermann_mauguin_u': 'P6mm', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'number': 183, 'point_group': '6mm', 'schoenflies': 'C6v^1', 'short_h_m': 'P6mm', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'universal_h_m': 'P6mm'}, {'hall': ' P 6 -2c', 'hermann_mauguin': 'P6cc', 'hermann_mauguin_u': 'P6cc', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2'], 'number': 184, 'point_group': '6mm', 'schoenflies': 'C6v^2', 'short_h_m': 'P6cc', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2'], 'universal_h_m': 'P6cc'}, {'hall': ' P 6c -2', 'hermann_mauguin': 'P63cm', 'hermann_mauguin_u': 'P6_3cm', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', 'y,x,z', '-x+y,y,z+1/2', '-x,-x+y,z', '-y,-x,z+1/2', 'x-y,-y,z', 'x,x-y,z+1/2'], 'number': 185, 'point_group': '6mm', 'schoenflies': 'C6v^3', 'short_h_m': 'P6_3cm', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', 'y,x,z', '-x+y,y,z+1/2', '-x,-x+y,z', '-y,-x,z+1/2', 'x-y,-y,z', 'x,x-y,z+1/2'], 'universal_h_m': 'P63cm'}, {'hall': ' P 6c -2c', 'hermann_mauguin': 'P63mc', 'hermann_mauguin_u': 'P6_3mc', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', 'y,x,z+1/2', '-x+y,y,z', '-x,-x+y,z+1/2', '-y,-x,z', 'x-y,-y,z+1/2', 'x,x-y,z'], 'number': 186, 'point_group': '6mm', 'schoenflies': 'C6v^4', 'short_h_m': 'P6_3mc', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', 'y,x,z+1/2', '-x+y,y,z', '-x,-x+y,z+1/2', '-y,-x,z', 'x-y,-y,z+1/2', 'x,x-y,z'], 'universal_h_m': 'P63mc'}, {'hall': ' P -6 2', 'hermann_mauguin': 'P-6m2', 'hermann_mauguin_u': 'P-6m2', 'ncsym': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z', '-y,-x,-z', '-x+y,y,z', 'x,x-y,-z', '-y,-x,z', '-x+y,y,-z', 'x,x-y,z'], 'number': 187, 'point_group': '-6m2', 'schoenflies': 'D3h^1', 'short_h_m': 'P-6m2', 'symops': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z', '-y,-x,-z', '-x+y,y,z', 'x,x-y,-z', '-y,-x,z', '-x+y,y,-z', 'x,x-y,z'], 'universal_h_m': 'P-6m2'}, {'hall': ' P -6c 2', 'hermann_mauguin': 'P-6c2', 'hermann_mauguin_u': 'P-6c2', 'ncsym': ['x,y,z', '-x+y,-x,-z+1/2', '-y,x-y,z', 'x,y,-z+1/2', '-x+y,-x,z', '-y,x-y,-z+1/2', '-y,-x,-z', '-x+y,y,z+1/2', 'x,x-y,-z', '-y,-x,z+1/2', '-x+y,y,-z', 'x,x-y,z+1/2'], 'number': 188, 'point_group': '-6m2', 'schoenflies': 'D3h^2', 'short_h_m': 'P-6c2', 'symops': ['x,y,z', '-x+y,-x,-z+1/2', '-y,x-y,z', 'x,y,-z+1/2', '-x+y,-x,z', '-y,x-y,-z+1/2', '-y,-x,-z', '-x+y,y,z+1/2', 'x,x-y,-z', '-y,-x,z+1/2', '-x+y,y,-z', 'x,x-y,z+1/2'], 'universal_h_m': 'P-6c2'}, {'hall': ' P -6 -2', 'hermann_mauguin': 'P-62m', 'hermann_mauguin_u': 'P-62m', 'ncsym': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z', 'y,x,z', 'x-y,-y,-z', '-x,-x+y,z', 'y,x,-z', 'x-y,-y,z', '-x,-x+y,-z'], 'number': 189, 'point_group': '-6m2', 'schoenflies': 'D3h^3', 'short_h_m': 'P-62m', 'symops': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z', 'y,x,z', 'x-y,-y,-z', '-x,-x+y,z', 'y,x,-z', 'x-y,-y,z', '-x,-x+y,-z'], 'universal_h_m': 'P-62m'}, {'hall': ' P -6c -2c', 'hermann_mauguin': 'P-62c', 'hermann_mauguin_u': 'P-62c', 'ncsym': ['x,y,z', '-x+y,-x,-z+1/2', '-y,x-y,z', 'x,y,-z+1/2', '-x+y,-x,z', '-y,x-y,-z+1/2', 'y,x,z+1/2', 'x-y,-y,-z', '-x,-x+y,z+1/2', 'y,x,-z', 'x-y,-y,z+1/2', '-x,-x+y,-z'], 'number': 190, 'point_group': '-6m2', 'schoenflies': 'D3h^4', 'short_h_m': 'P-62c', 'symops': ['x,y,z', '-x+y,-x,-z+1/2', '-y,x-y,z', 'x,y,-z+1/2', '-x+y,-x,z', '-y,x-y,-z+1/2', 'y,x,z+1/2', 'x-y,-y,-z', '-x,-x+y,z+1/2', 'y,x,-z', 'x-y,-y,z+1/2', '-x,-x+y,-z'], 'universal_h_m': 'P-62c'}, {'hall': '-P 6 2', 'hermann_mauguin': 'P6/mmm', 'hermann_mauguin_u': 'P6/mmm', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'number': 191, 'point_group': '6/mmm', 'schoenflies': 'D6h^1', 'short_h_m': 'P6/mmm', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'universal_h_m': 'P6/mmm'}, {'hall': '-P 6 2c', 'hermann_mauguin': 'P6/mcc', 'hermann_mauguin_u': 'P6/mcc', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z-1/2', '-x+y,y,z-1/2', '-x,-x+y,z-1/2', '-y,-x,z-1/2', 'x-y,-y,z-1/2', 'x,x-y,z-1/2'], 'number': 192, 'point_group': '6/mmm', 'schoenflies': 'D6h^2', 'short_h_m': 'P6/mcc', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z-1/2', '-x+y,y,z-1/2', '-x,-x+y,z-1/2', '-y,-x,z-1/2', 'x-y,-y,z-1/2', 'x,x-y,z-1/2'], 'universal_h_m': 'P6/mcc'}, {'hall': '-P 6c 2', 'hermann_mauguin': 'P63/mcm', 'hermann_mauguin_u': 'P6_3/mcm', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z', 'x-y,-y,-z+1/2', 'x,x-y,-z', 'y,x,-z+1/2', '-x+y,y,-z', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2', 'y,x,z', '-x+y,y,z-1/2', '-x,-x+y,z', '-y,-x,z-1/2', 'x-y,-y,z', 'x,x-y,z-1/2'], 'number': 193, 'point_group': '6/mmm', 'schoenflies': 'D6h^3', 'short_h_m': 'P6_3/mcm', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z', 'x-y,-y,-z+1/2', 'x,x-y,-z', 'y,x,-z+1/2', '-x+y,y,-z', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2', 'y,x,z', '-x+y,y,z-1/2', '-x,-x+y,z', '-y,-x,z-1/2', 'x-y,-y,z', 'x,x-y,z-1/2'], 'universal_h_m': 'P63/mcm'}, {'hall': '-P 6c 2c', 'hermann_mauguin': 'P63/mmc', 'hermann_mauguin_u': 'P6_3/mmc', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2', 'y,x,z-1/2', '-x+y,y,z', '-x,-x+y,z-1/2', '-y,-x,z', 'x-y,-y,z-1/2', 'x,x-y,z'], 'number': 194, 'point_group': '6/mmm', 'schoenflies': 'D6h^4', 'short_h_m': 'P6_3/mmc', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2', 'y,x,z-1/2', '-x+y,y,z', '-x,-x+y,z-1/2', '-y,-x,z', 'x-y,-y,z-1/2', 'x,x-y,z'], 'universal_h_m': 'P63/mmc'}, {'hall': ' P 2 2 3', 'hermann_mauguin': 'P23', 'hermann_mauguin_u': 'P23', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x'], 'number': 195, 'point_group': '23', 'schoenflies': 'T^1', 'short_h_m': 'P23', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x'], 'universal_h_m': 'P23'}, {'hall': ' F 2 2 3', 'hermann_mauguin': 'F23', 'hermann_mauguin_u': 'F23', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x'], 'number': 196, 'point_group': '23', 'schoenflies': 'T^2', 'short_h_m': 'F23', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'z,-x+1/2,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-y,-z+1/2,x+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', 'z+1/2,x,y+1/2', '-z+1/2,-x,y+1/2', 'z+1/2,-x,-y+1/2', '-z+1/2,x,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z,x+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', 'z+1/2,x+1/2,y', '-z+1/2,-x+1/2,y', 'z+1/2,-x+1/2,-y', '-z+1/2,x+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,-x', '-y+1/2,-z+1/2,x'], 'universal_h_m': 'F23'}, {'hall': ' I 2 2 3', 'hermann_mauguin': 'I23', 'hermann_mauguin_u': 'I23', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x'], 'number': 197, 'point_group': '23', 'schoenflies': 'T^3', 'short_h_m': 'I23', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', 'z+1/2,x+1/2,y+1/2', '-z+1/2,-x+1/2,y+1/2', 'z+1/2,-x+1/2,-y+1/2', '-z+1/2,x+1/2,-y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,-x+1/2', '-y+1/2,-z+1/2,x+1/2'], 'universal_h_m': 'I23'}, {'hall': ' P 2ac 2ab 3', 'hermann_mauguin': 'P213', 'hermann_mauguin_u': 'P2_13', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', 'z,x,y', '-z+1/2,-x,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x+1/2,-y+1/2', 'y,z,x', 'y+1/2,-z+1/2,-x', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2'], 'number': 198, 'point_group': '23', 'schoenflies': 'T^4', 'short_h_m': 'P2_13', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', 'z,x,y', '-z+1/2,-x,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x+1/2,-y+1/2', 'y,z,x', 'y+1/2,-z+1/2,-x', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2'], 'universal_h_m': 'P213'}, {'hall': ' I 2b 2c 3', 'hermann_mauguin': 'I213', 'hermann_mauguin_u': 'I2_13', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x,y', '-z,-x+1/2,y', 'z,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z,x', 'y,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2'], 'number': 199, 'point_group': '23', 'schoenflies': 'T^5', 'short_h_m': 'I2_13', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x,y', '-z,-x+1/2,y', 'z,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z,x', 'y,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1,-z+1', 'z+1/2,x+1/2,y+1/2', '-z+1/2,-x+1,y+1/2', 'z+1/2,-x+1/2,-y+1', '-z+1/2,x+1,-y+1', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1', '-y+1/2,z+1,-x+1', '-y+1,-z+1/2,x+1'], 'universal_h_m': 'I213'}, {'hall': '-P 2 2 3', 'hermann_mauguin': 'Pm-3', 'hermann_mauguin_u': 'Pm-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x'], 'number': 200, 'point_group': 'm-3', 'schoenflies': 'Th^1', 'short_h_m': 'Pm-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x'], 'universal_h_m': 'Pm-3'}, {'hall': ' P 2 2 3 -1n', 'hermann_mauguin': 'Pn-3', 'hermann_mauguin_u': 'Pn-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2'], 'number': 201, 'point_group': 'm-3', 'schoenflies': 'Th^2', 'short_h_m': 'Pn-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2'], 'universal_h_m': 'Pn-3:1'}, {'hall': '-P 2ab 2bc 3', 'hermann_mauguin': 'Pn-3', 'hermann_mauguin_u': 'Pn-3', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y,z-1/2', '-z,-x,-y', 'z-1/2,x-1/2,-y', '-z,x-1/2,y-1/2', 'z-1/2,-x,y-1/2', '-y,-z,-x', '-y,z-1/2,x-1/2', 'y-1/2,-z,x-1/2', 'y-1/2,z-1/2,-x'], 'number': 201, 'point_group': 'm-3', 'schoenflies': 'Th^2', 'short_h_m': 'Pn-3', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y,z-1/2', '-z,-x,-y', 'z-1/2,x-1/2,-y', '-z,x-1/2,y-1/2', 'z-1/2,-x,y-1/2', '-y,-z,-x', '-y,z-1/2,x-1/2', 'y-1/2,-z,x-1/2', 'y-1/2,z-1/2,-x'], 'universal_h_m': 'Pn-3:2'}, {'hall': '-F 2 2 3', 'hermann_mauguin': 'Fm-3', 'hermann_mauguin_u': 'Fm-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x'], 'number': 202, 'point_group': 'm-3', 'schoenflies': 'Th^3', 'short_h_m': 'Fm-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'z,-x+1/2,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-y,-z+1/2,x+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', '-z,-x+1/2,-y+1/2', 'z,x+1/2,-y+1/2', '-z,x+1/2,y+1/2', 'z,-x+1/2,y+1/2', '-y,-z+1/2,-x+1/2', '-y,z+1/2,x+1/2', 'y,-z+1/2,x+1/2', 'y,z+1/2,-x+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', 'z+1/2,x,y+1/2', '-z+1/2,-x,y+1/2', 'z+1/2,-x,-y+1/2', '-z+1/2,x,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z,x+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', '-z+1/2,-x,-y+1/2', 'z+1/2,x,-y+1/2', '-z+1/2,x,y+1/2', 'z+1/2,-x,y+1/2', '-y+1/2,-z,-x+1/2', '-y+1/2,z,x+1/2', 'y+1/2,-z,x+1/2', 'y+1/2,z,-x+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', 'z+1/2,x+1/2,y', '-z+1/2,-x+1/2,y', 'z+1/2,-x+1/2,-y', '-z+1/2,x+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,-x', '-y+1/2,-z+1/2,x', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', '-z+1/2,-x+1/2,-y', 'z+1/2,x+1/2,-y', '-z+1/2,x+1/2,y', 'z+1/2,-x+1/2,y', '-y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,x', 'y+1/2,-z+1/2,x', 'y+1/2,z+1/2,-x'], 'universal_h_m': 'Fm-3'}, {'hall': ' F 2 2 3 -1d', 'hermann_mauguin': 'Fd-3', 'hermann_mauguin_u': 'Fd-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/4,-y+1/4,-z+1/4', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', 'x+1/4,-y+1/4,z+1/4', '-z+1/4,-x+1/4,-y+1/4', 'z+1/4,x+1/4,-y+1/4', '-z+1/4,x+1/4,y+1/4', 'z+1/4,-x+1/4,y+1/4', '-y+1/4,-z+1/4,-x+1/4', '-y+1/4,z+1/4,x+1/4', 'y+1/4,-z+1/4,x+1/4', 'y+1/4,z+1/4,-x+1/4'], 'number': 203, 'point_group': 'm-3', 'schoenflies': 'Th^4', 'short_h_m': 'Fd-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/4,-y+1/4,-z+1/4', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', 'x+1/4,-y+1/4,z+1/4', '-z+1/4,-x+1/4,-y+1/4', 'z+1/4,x+1/4,-y+1/4', '-z+1/4,x+1/4,y+1/4', 'z+1/4,-x+1/4,y+1/4', '-y+1/4,-z+1/4,-x+1/4', '-y+1/4,z+1/4,x+1/4', 'y+1/4,-z+1/4,x+1/4', 'y+1/4,z+1/4,-x+1/4', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'z,-x+1/2,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-y,-z+1/2,x+1/2', '-x+1/4,-y+3/4,-z+3/4', 'x+1/4,y+3/4,-z+3/4', '-x+1/4,y+3/4,z+3/4', 'x+1/4,-y+3/4,z+3/4', '-z+1/4,-x+3/4,-y+3/4', 'z+1/4,x+3/4,-y+3/4', '-z+1/4,x+3/4,y+3/4', 'z+1/4,-x+3/4,y+3/4', '-y+1/4,-z+3/4,-x+3/4', '-y+1/4,z+3/4,x+3/4', 'y+1/4,-z+3/4,x+3/4', 'y+1/4,z+3/4,-x+3/4', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', 'z+1/2,x,y+1/2', '-z+1/2,-x,y+1/2', 'z+1/2,-x,-y+1/2', '-z+1/2,x,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z,x+1/2', '-x+3/4,-y+1/4,-z+3/4', 'x+3/4,y+1/4,-z+3/4', '-x+3/4,y+1/4,z+3/4', 'x+3/4,-y+1/4,z+3/4', '-z+3/4,-x+1/4,-y+3/4', 'z+3/4,x+1/4,-y+3/4', '-z+3/4,x+1/4,y+3/4', 'z+3/4,-x+1/4,y+3/4', '-y+3/4,-z+1/4,-x+3/4', '-y+3/4,z+1/4,x+3/4', 'y+3/4,-z+1/4,x+3/4', 'y+3/4,z+1/4,-x+3/4', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', 'z+1/2,x+1/2,y', '-z+1/2,-x+1/2,y', 'z+1/2,-x+1/2,-y', '-z+1/2,x+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,-x', '-y+1/2,-z+1/2,x', '-x+3/4,-y+3/4,-z+1/4', 'x+3/4,y+3/4,-z+1/4', '-x+3/4,y+3/4,z+1/4', 'x+3/4,-y+3/4,z+1/4', '-z+3/4,-x+3/4,-y+1/4', 'z+3/4,x+3/4,-y+1/4', '-z+3/4,x+3/4,y+1/4', 'z+3/4,-x+3/4,y+1/4', '-y+3/4,-z+3/4,-x+1/4', '-y+3/4,z+3/4,x+1/4', 'y+3/4,-z+3/4,x+1/4', 'y+3/4,z+3/4,-x+1/4'], 'universal_h_m': 'Fd-3:1'}, {'hall': '-F 2uv 2vw 3', 'hermann_mauguin': 'Fd-3', 'hermann_mauguin_u': 'Fd-3', 'ncsym': ['x,y,z', '-x+1/4,-y+1/4,z', 'x,-y+1/4,-z+1/4', '-x+1/4,y,-z+1/4', 'z,x,y', '-z+1/4,-x+1/4,y', 'z,-x+1/4,-y+1/4', '-z+1/4,x,-y+1/4', 'y,z,x', 'y,-z+1/4,-x+1/4', '-y+1/4,z,-x+1/4', '-y+1/4,-z+1/4,x', '-x,-y,-z', 'x-1/4,y-1/4,-z', '-x,y-1/4,z-1/4', 'x-1/4,-y,z-1/4', '-z,-x,-y', 'z-1/4,x-1/4,-y', '-z,x-1/4,y-1/4', 'z-1/4,-x,y-1/4', '-y,-z,-x', '-y,z-1/4,x-1/4', 'y-1/4,-z,x-1/4', 'y-1/4,z-1/4,-x'], 'number': 203, 'point_group': 'm-3', 'schoenflies': 'Th^4', 'short_h_m': 'Fd-3', 'symops': ['x,y,z', '-x+1/4,-y+1/4,z', 'x,-y+1/4,-z+1/4', '-x+1/4,y,-z+1/4', 'z,x,y', '-z+1/4,-x+1/4,y', 'z,-x+1/4,-y+1/4', '-z+1/4,x,-y+1/4', 'y,z,x', 'y,-z+1/4,-x+1/4', '-y+1/4,z,-x+1/4', '-y+1/4,-z+1/4,x', '-x,-y,-z', 'x-1/4,y-1/4,-z', '-x,y-1/4,z-1/4', 'x-1/4,-y,z-1/4', '-z,-x,-y', 'z-1/4,x-1/4,-y', '-z,x-1/4,y-1/4', 'z-1/4,-x,y-1/4', '-y,-z,-x', '-y,z-1/4,x-1/4', 'y-1/4,-z,x-1/4', 'y-1/4,z-1/4,-x', 'x,y+1/2,z+1/2', '-x+1/4,-y+3/4,z+1/2', 'x,-y+3/4,-z+3/4', '-x+1/4,y+1/2,-z+3/4', 'z,x+1/2,y+1/2', '-z+1/4,-x+3/4,y+1/2', 'z,-x+3/4,-y+3/4', '-z+1/4,x+1/2,-y+3/4', 'y,z+1/2,x+1/2', 'y,-z+3/4,-x+3/4', '-y+1/4,z+1/2,-x+3/4', '-y+1/4,-z+3/4,x+1/2', '-x,-y+1/2,-z+1/2', 'x-1/4,y+1/4,-z+1/2', '-x,y+1/4,z+1/4', 'x-1/4,-y+1/2,z+1/4', '-z,-x+1/2,-y+1/2', 'z-1/4,x+1/4,-y+1/2', '-z,x+1/4,y+1/4', 'z-1/4,-x+1/2,y+1/4', '-y,-z+1/2,-x+1/2', '-y,z+1/4,x+1/4', 'y-1/4,-z+1/2,x+1/4', 'y-1/4,z+1/4,-x+1/2', 'x+1/2,y,z+1/2', '-x+3/4,-y+1/4,z+1/2', 'x+1/2,-y+1/4,-z+3/4', '-x+3/4,y,-z+3/4', 'z+1/2,x,y+1/2', '-z+3/4,-x+1/4,y+1/2', 'z+1/2,-x+1/4,-y+3/4', '-z+3/4,x,-y+3/4', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/4,-x+3/4', '-y+3/4,z,-x+3/4', '-y+3/4,-z+1/4,x+1/2', '-x+1/2,-y,-z+1/2', 'x+1/4,y-1/4,-z+1/2', '-x+1/2,y-1/4,z+1/4', 'x+1/4,-y,z+1/4', '-z+1/2,-x,-y+1/2', 'z+1/4,x-1/4,-y+1/2', '-z+1/2,x-1/4,y+1/4', 'z+1/4,-x,y+1/4', '-y+1/2,-z,-x+1/2', '-y+1/2,z-1/4,x+1/4', 'y+1/4,-z,x+1/4', 'y+1/4,z-1/4,-x+1/2', 'x+1/2,y+1/2,z', '-x+3/4,-y+3/4,z', 'x+1/2,-y+3/4,-z+1/4', '-x+3/4,y+1/2,-z+1/4', 'z+1/2,x+1/2,y', '-z+3/4,-x+3/4,y', 'z+1/2,-x+3/4,-y+1/4', '-z+3/4,x+1/2,-y+1/4', 'y+1/2,z+1/2,x', 'y+1/2,-z+3/4,-x+1/4', '-y+3/4,z+1/2,-x+1/4', '-y+3/4,-z+3/4,x', '-x+1/2,-y+1/2,-z', 'x+1/4,y+1/4,-z', '-x+1/2,y+1/4,z-1/4', 'x+1/4,-y+1/2,z-1/4', '-z+1/2,-x+1/2,-y', 'z+1/4,x+1/4,-y', '-z+1/2,x+1/4,y-1/4', 'z+1/4,-x+1/2,y-1/4', '-y+1/2,-z+1/2,-x', '-y+1/2,z+1/4,x-1/4', 'y+1/4,-z+1/2,x-1/4', 'y+1/4,z+1/4,-x'], 'universal_h_m': 'Fd-3:2'}, {'hall': '-I 2 2 3', 'hermann_mauguin': 'Im-3', 'hermann_mauguin_u': 'Im-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x'], 'number': 204, 'point_group': 'm-3', 'schoenflies': 'Th^5', 'short_h_m': 'Im-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', 'z+1/2,x+1/2,y+1/2', '-z+1/2,-x+1/2,y+1/2', 'z+1/2,-x+1/2,-y+1/2', '-z+1/2,x+1/2,-y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,-x+1/2', '-y+1/2,-z+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2'], 'universal_h_m': 'Im-3'}, {'hall': '-P 2ac 2ab 3', 'hermann_mauguin': 'Pa-3', 'hermann_mauguin_u': 'Pa-3', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', 'z,x,y', '-z+1/2,-x,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x+1/2,-y+1/2', 'y,z,x', 'y+1/2,-z+1/2,-x', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y-1/2,z-1/2', '-z,-x,-y', 'z-1/2,x,-y-1/2', '-z-1/2,x-1/2,y', 'z,-x-1/2,y-1/2', '-y,-z,-x', '-y-1/2,z-1/2,x', 'y,-z-1/2,x-1/2', 'y-1/2,z,-x-1/2'], 'number': 205, 'point_group': 'm-3', 'schoenflies': 'Th^6', 'short_h_m': 'Pa-3', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', 'z,x,y', '-z+1/2,-x,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x+1/2,-y+1/2', 'y,z,x', 'y+1/2,-z+1/2,-x', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y-1/2,z-1/2', '-z,-x,-y', 'z-1/2,x,-y-1/2', '-z-1/2,x-1/2,y', 'z,-x-1/2,y-1/2', '-y,-z,-x', '-y-1/2,z-1/2,x', 'y,-z-1/2,x-1/2', 'y-1/2,z,-x-1/2'], 'universal_h_m': 'Pa-3'}, {'hall': '-I 2b 2c 3', 'hermann_mauguin': 'Ia-3', 'hermann_mauguin_u': 'Ia-3', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x,y', '-z,-x+1/2,y', 'z,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z,x', 'y,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2', '-z,-x,-y', 'z,x-1/2,-y', '-z,x,y-1/2', 'z,-x-1/2,y-1/2', '-y,-z,-x', '-y,z,x-1/2', 'y,-z-1/2,x-1/2', 'y-1/2,z,-x-1/2'], 'number': 206, 'point_group': 'm-3', 'schoenflies': 'Th^7', 'short_h_m': 'Ia-3', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x,y', '-z,-x+1/2,y', 'z,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z,x', 'y,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2', '-z,-x,-y', 'z,x-1/2,-y', '-z,x,y-1/2', 'z,-x-1/2,y-1/2', '-y,-z,-x', '-y,z,x-1/2', 'y,-z-1/2,x-1/2', 'y-1/2,z,-x-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1,-z+1', 'z+1/2,x+1/2,y+1/2', '-z+1/2,-x+1,y+1/2', 'z+1/2,-x+1/2,-y+1', '-z+1/2,x+1,-y+1', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1', '-y+1/2,z+1,-x+1', '-y+1,-z+1/2,x+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y,z', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x,-y+1/2', '-z+1/2,x+1/2,y', 'z+1/2,-x,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x', 'y+1/2,-z,x', 'y,z+1/2,-x'], 'universal_h_m': 'Ia-3'}, {'hall': ' P 4 2 3', 'hermann_mauguin': 'P432', 'hermann_mauguin_u': 'P432', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x'], 'number': 207, 'point_group': '432', 'schoenflies': 'O^1', 'short_h_m': 'P432', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x'], 'universal_h_m': 'P432'}, {'hall': ' P 4n 2 3', 'hermann_mauguin': 'P4232', 'hermann_mauguin_u': 'P4_232', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2'], 'number': 208, 'point_group': '432', 'schoenflies': 'O^2', 'short_h_m': 'P4_232', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2'], 'universal_h_m': 'P4232'}, {'hall': ' F 4 2 3', 'hermann_mauguin': 'F432', 'hermann_mauguin_u': 'F432', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x'], 'number': 209, 'point_group': '432', 'schoenflies': 'O^3', 'short_h_m': 'F432', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-x,z+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'x,-z+1/2,y+1/2', 'z,-x+1/2,-y+1/2', 'x,z+1/2,-y+1/2', '-z,x+1/2,-y+1/2', '-x,-z+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', 'z,y+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-z,-y+1/2,-x+1/2', '-y,-z+1/2,x+1/2', 'z,-y+1/2,x+1/2', '-z,y+1/2,x+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x,-z+1/2', 'z+1/2,x,y+1/2', '-x+1/2,z,y+1/2', '-z+1/2,-x,y+1/2', 'x+1/2,-z,y+1/2', 'z+1/2,-x,-y+1/2', 'x+1/2,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', 'z+1/2,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y,-x+1/2', '-y+1/2,-z,x+1/2', 'z+1/2,-y,x+1/2', '-z+1/2,y,x+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z', 'z+1/2,x+1/2,y', '-x+1/2,z+1/2,y', '-z+1/2,-x+1/2,y', 'x+1/2,-z+1/2,y', 'z+1/2,-x+1/2,-y', 'x+1/2,z+1/2,-y', '-z+1/2,x+1/2,-y', '-x+1/2,-z+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', 'z+1/2,y+1/2,-x', '-y+1/2,z+1/2,-x', '-z+1/2,-y+1/2,-x', '-y+1/2,-z+1/2,x', 'z+1/2,-y+1/2,x', '-z+1/2,y+1/2,x'], 'universal_h_m': 'F432'}, {'hall': ' F 4d 2 3', 'hermann_mauguin': 'F4132', 'hermann_mauguin_u': 'F4_132', 'ncsym': ['x,y,z', '-y+1/4,x+1/4,z+1/4', '-x,-y+1/2,z+1/2', 'y+3/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+1/4,-z+3/4', 'z,x,y', '-x+1/4,z+1/4,y+1/4', '-z,-x+1/2,y+1/2', 'x+3/4,-z+1/4,y+3/4', 'z,-x,-y', 'x+1/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+1/4,-y+3/4', 'y,z,x', 'y+1/2,-z,-x+1/2', 'z+1/4,y+3/4,-x+3/4', '-y+1/2,z+1/2,-x', '-z+1/4,-y+1/4,-x+1/4', '-y,-z,x', 'z+1/4,-y+3/4,x+3/4', '-z+3/4,y+3/4,x+1/4'], 'number': 210, 'point_group': '432', 'schoenflies': 'O^4', 'short_h_m': 'F4_132', 'symops': ['x,y,z', '-y+1/4,x+1/4,z+1/4', '-x,-y+1/2,z+1/2', 'y+3/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+1/4,-z+3/4', 'z,x,y', '-x+1/4,z+1/4,y+1/4', '-z,-x+1/2,y+1/2', 'x+3/4,-z+1/4,y+3/4', 'z,-x,-y', 'x+1/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+1/4,-y+3/4', 'y,z,x', 'y+1/2,-z,-x+1/2', 'z+1/4,y+3/4,-x+3/4', '-y+1/2,z+1/2,-x', '-z+1/4,-y+1/4,-x+1/4', '-y,-z,x', 'z+1/4,-y+3/4,x+3/4', '-z+3/4,y+3/4,x+1/4', 'x,y+1/2,z+1/2', '-y+1/4,x+3/4,z+3/4', '-x,-y+1,z+1', 'y+3/4,-x+3/4,z+5/4', 'x,-y+1/2,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x,y+1,-z+1', '-y+3/4,-x+3/4,-z+5/4', 'z,x+1/2,y+1/2', '-x+1/4,z+3/4,y+3/4', '-z,-x+1,y+1', 'x+3/4,-z+3/4,y+5/4', 'z,-x+1/2,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z,x+1,-y+1', '-x+3/4,-z+3/4,-y+5/4', 'y,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1', 'z+1/4,y+5/4,-x+5/4', '-y+1/2,z+1,-x+1/2', '-z+1/4,-y+3/4,-x+3/4', '-y,-z+1/2,x+1/2', 'z+1/4,-y+5/4,x+5/4', '-z+3/4,y+5/4,x+3/4', 'x+1/2,y,z+1/2', '-y+3/4,x+1/4,z+3/4', '-x+1/2,-y+1/2,z+1', 'y+5/4,-x+1/4,z+5/4', 'x+1/2,-y,-z+1/2', 'y+3/4,x+1/4,-z+3/4', '-x+1/2,y+1/2,-z+1', '-y+5/4,-x+1/4,-z+5/4', 'z+1/2,x,y+1/2', '-x+3/4,z+1/4,y+3/4', '-z+1/2,-x+1/2,y+1', 'x+5/4,-z+1/4,y+5/4', 'z+1/2,-x,-y+1/2', 'x+3/4,z+1/4,-y+3/4', '-z+1/2,x+1/2,-y+1', '-x+5/4,-z+1/4,-y+5/4', 'y+1/2,z,x+1/2', 'y+1,-z,-x+1', 'z+3/4,y+3/4,-x+5/4', '-y+1,z+1/2,-x+1/2', '-z+3/4,-y+1/4,-x+3/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+5/4', '-z+5/4,y+3/4,x+3/4', 'x+1/2,y+1/2,z', '-y+3/4,x+3/4,z+1/4', '-x+1/2,-y+1,z+1/2', 'y+5/4,-x+3/4,z+3/4', 'x+1/2,-y+1/2,-z', 'y+3/4,x+3/4,-z+1/4', '-x+1/2,y+1,-z+1/2', '-y+5/4,-x+3/4,-z+3/4', 'z+1/2,x+1/2,y', '-x+3/4,z+3/4,y+1/4', '-z+1/2,-x+1,y+1/2', 'x+5/4,-z+3/4,y+3/4', 'z+1/2,-x+1/2,-y', 'x+3/4,z+3/4,-y+1/4', '-z+1/2,x+1,-y+1/2', '-x+5/4,-z+3/4,-y+3/4', 'y+1/2,z+1/2,x', 'y+1,-z+1/2,-x+1/2', 'z+3/4,y+5/4,-x+3/4', '-y+1,z+1,-x', '-z+3/4,-y+3/4,-x+1/4', '-y+1/2,-z+1/2,x', 'z+3/4,-y+5/4,x+3/4', '-z+5/4,y+5/4,x+1/4'], 'universal_h_m': 'F4132'}, {'hall': ' I 4 2 3', 'hermann_mauguin': 'I432', 'hermann_mauguin_u': 'I432', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x'], 'number': 211, 'point_group': '432', 'schoenflies': 'O^5', 'short_h_m': 'I432', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z+1/2,x+1/2,y+1/2', '-x+1/2,z+1/2,y+1/2', '-z+1/2,-x+1/2,y+1/2', 'x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', 'z+1/2,y+1/2,-x+1/2', '-y+1/2,z+1/2,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x+1/2', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2'], 'universal_h_m': 'I432'}, {'hall': ' P 4acd 2ab 3', 'hermann_mauguin': 'P4332', 'hermann_mauguin_u': 'P4_332', 'ncsym': ['x,y,z', '-y+3/4,x+1/4,z+3/4', '-x+1/2,-y,z+1/2', 'y+3/4,-x+3/4,z+1/4', 'x+1/2,-y+1/2,-z', 'y+1/4,x+3/4,-z+3/4', '-x,y+1/2,-z+1/2', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+3/4,z+1/4,y+3/4', '-z+1/2,-x,y+1/2', 'x+3/4,-z+3/4,y+1/4', 'z+1/2,-x+1/2,-y', 'x+1/4,z+3/4,-y+3/4', '-z,x+1/2,-y+1/2', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+1/4,y+3/4,-x+3/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4'], 'number': 212, 'point_group': '432', 'schoenflies': 'O^6', 'short_h_m': 'P4_332', 'symops': ['x,y,z', '-y+3/4,x+1/4,z+3/4', '-x+1/2,-y,z+1/2', 'y+3/4,-x+3/4,z+1/4', 'x+1/2,-y+1/2,-z', 'y+1/4,x+3/4,-z+3/4', '-x,y+1/2,-z+1/2', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+3/4,z+1/4,y+3/4', '-z+1/2,-x,y+1/2', 'x+3/4,-z+3/4,y+1/4', 'z+1/2,-x+1/2,-y', 'x+1/4,z+3/4,-y+3/4', '-z,x+1/2,-y+1/2', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+1/4,y+3/4,-x+3/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4'], 'universal_h_m': 'P4332'}, {'hall': ' P 4bd 2ab 3', 'hermann_mauguin': 'P4132', 'hermann_mauguin_u': 'P4_132', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x+1/2,-y+1/2,-z', 'y+3/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z+1/2,-x+1/2,-y', 'x+3/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+3/4,-y+3/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+3/4,-y+3/4,-x+3/4', '-y+1/2,-z,x+1/2', 'z+1/4,-y+1/4,x+3/4', '-z+1/4,y+3/4,x+1/4'], 'number': 213, 'point_group': '432', 'schoenflies': 'O^7', 'short_h_m': 'P4_132', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x+1/2,-y+1/2,-z', 'y+3/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z+1/2,-x+1/2,-y', 'x+3/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+3/4,-y+3/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+3/4,-y+3/4,-x+3/4', '-y+1/2,-z,x+1/2', 'z+1/4,-y+1/4,x+3/4', '-z+1/4,y+3/4,x+1/4'], 'universal_h_m': 'P4132'}, {'hall': ' I 4bd 2c 3', 'hermann_mauguin': 'I4132', 'hermann_mauguin_u': 'I4_132', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z,-x,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z+1/2,x,-y', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4'], 'number': 214, 'point_group': '432', 'schoenflies': 'O^8', 'short_h_m': 'I4_132', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z,-x,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z+1/2,x,-y', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4', 'x+1/2,y+1/2,z+1/2', '-y+3/4,x+5/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+3/4,-x+3/4,z+5/4', 'x+1/2,-y+1/2,-z+1', 'y+3/4,x+5/4,-z+5/4', '-x+1,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', 'z+1/2,x+1/2,y+1/2', '-x+3/4,z+5/4,y+3/4', '-z+1,-x+1/2,y+1', 'x+3/4,-z+3/4,y+5/4', 'z+1/2,-x+1/2,-y+1', 'x+3/4,z+5/4,-y+5/4', '-z+1,x+1/2,-y+1/2', '-x+3/4,-z+3/4,-y+3/4', 'y+1/2,z+1/2,x+1/2', 'y+1,-z+1,-x+1/2', 'z+5/4,y+3/4,-x+3/4', '-y+1/2,z+1,-x+1', '-z+3/4,-y+3/4,-x+3/4', '-y+1,-z+1/2,x+1', 'z+5/4,-y+5/4,x+3/4', '-z+5/4,y+3/4,x+5/4'], 'universal_h_m': 'I4132'}, {'hall': ' P -4 2 3', 'hermann_mauguin': 'P-43m', 'hermann_mauguin_u': 'P-43m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x'], 'number': 215, 'point_group': '-43m', 'schoenflies': 'Td^1', 'short_h_m': 'P-43m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x'], 'universal_h_m': 'P-43m'}, {'hall': ' F -4 2 3', 'hermann_mauguin': 'F-43m', 'hermann_mauguin_u': 'F-43m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x'], 'number': 216, 'point_group': '-43m', 'schoenflies': 'Td^2', 'short_h_m': 'F-43m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x', 'x,y+1/2,z+1/2', 'y,-x+1/2,-z+1/2', '-x,-y+1/2,z+1/2', '-y,x+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', '-y,-x+1/2,z+1/2', '-x,y+1/2,-z+1/2', 'y,x+1/2,z+1/2', 'z,x+1/2,y+1/2', 'x,-z+1/2,-y+1/2', '-z,-x+1/2,y+1/2', '-x,z+1/2,-y+1/2', 'z,-x+1/2,-y+1/2', '-x,-z+1/2,y+1/2', '-z,x+1/2,-y+1/2', 'x,z+1/2,y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', '-z,-y+1/2,x+1/2', '-y,z+1/2,-x+1/2', 'z,y+1/2,x+1/2', '-y,-z+1/2,x+1/2', '-z,y+1/2,-x+1/2', 'z,-y+1/2,-x+1/2', 'x+1/2,y,z+1/2', 'y+1/2,-x,-z+1/2', '-x+1/2,-y,z+1/2', '-y+1/2,x,-z+1/2', 'x+1/2,-y,-z+1/2', '-y+1/2,-x,z+1/2', '-x+1/2,y,-z+1/2', 'y+1/2,x,z+1/2', 'z+1/2,x,y+1/2', 'x+1/2,-z,-y+1/2', '-z+1/2,-x,y+1/2', '-x+1/2,z,-y+1/2', 'z+1/2,-x,-y+1/2', '-x+1/2,-z,y+1/2', '-z+1/2,x,-y+1/2', 'x+1/2,z,y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', '-z+1/2,-y,x+1/2', '-y+1/2,z,-x+1/2', 'z+1/2,y,x+1/2', '-y+1/2,-z,x+1/2', '-z+1/2,y,-x+1/2', 'z+1/2,-y,-x+1/2', 'x+1/2,y+1/2,z', 'y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,z', '-y+1/2,x+1/2,-z', 'x+1/2,-y+1/2,-z', '-y+1/2,-x+1/2,z', '-x+1/2,y+1/2,-z', 'y+1/2,x+1/2,z', 'z+1/2,x+1/2,y', 'x+1/2,-z+1/2,-y', '-z+1/2,-x+1/2,y', '-x+1/2,z+1/2,-y', 'z+1/2,-x+1/2,-y', '-x+1/2,-z+1/2,y', '-z+1/2,x+1/2,-y', 'x+1/2,z+1/2,y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', '-z+1/2,-y+1/2,x', '-y+1/2,z+1/2,-x', 'z+1/2,y+1/2,x', '-y+1/2,-z+1/2,x', '-z+1/2,y+1/2,-x', 'z+1/2,-y+1/2,-x'], 'universal_h_m': 'F-43m'}, {'hall': ' I -4 2 3', 'hermann_mauguin': 'I-43m', 'hermann_mauguin_u': 'I-43m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x'], 'number': 217, 'point_group': '-43m', 'schoenflies': 'Td^3', 'short_h_m': 'I-43m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', 'z+1/2,x+1/2,y+1/2', 'x+1/2,-z+1/2,-y+1/2', '-z+1/2,-x+1/2,y+1/2', '-x+1/2,z+1/2,-y+1/2', 'z+1/2,-x+1/2,-y+1/2', '-x+1/2,-z+1/2,y+1/2', '-z+1/2,x+1/2,-y+1/2', 'x+1/2,z+1/2,y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', '-z+1/2,-y+1/2,x+1/2', '-y+1/2,z+1/2,-x+1/2', 'z+1/2,y+1/2,x+1/2', '-y+1/2,-z+1/2,x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'universal_h_m': 'I-43m'}, {'hall': ' P -4n 2 3', 'hermann_mauguin': 'P-43n', 'hermann_mauguin_u': 'P-43n', 'ncsym': ['x,y,z', 'y+1/2,-x+1/2,-z+1/2', '-x,-y,z', '-y+1/2,x+1/2,-z+1/2', 'x,-y,-z', '-y+1/2,-x+1/2,z+1/2', '-x,y,-z', 'y+1/2,x+1/2,z+1/2', 'z,x,y', 'x+1/2,-z+1/2,-y+1/2', '-z,-x,y', '-x+1/2,z+1/2,-y+1/2', 'z,-x,-y', '-x+1/2,-z+1/2,y+1/2', '-z,x,-y', 'x+1/2,z+1/2,y+1/2', 'y,z,x', 'y,-z,-x', '-z+1/2,-y+1/2,x+1/2', '-y,z,-x', 'z+1/2,y+1/2,x+1/2', '-y,-z,x', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'number': 218, 'point_group': '-43m', 'schoenflies': 'Td^4', 'short_h_m': 'P-43n', 'symops': ['x,y,z', 'y+1/2,-x+1/2,-z+1/2', '-x,-y,z', '-y+1/2,x+1/2,-z+1/2', 'x,-y,-z', '-y+1/2,-x+1/2,z+1/2', '-x,y,-z', 'y+1/2,x+1/2,z+1/2', 'z,x,y', 'x+1/2,-z+1/2,-y+1/2', '-z,-x,y', '-x+1/2,z+1/2,-y+1/2', 'z,-x,-y', '-x+1/2,-z+1/2,y+1/2', '-z,x,-y', 'x+1/2,z+1/2,y+1/2', 'y,z,x', 'y,-z,-x', '-z+1/2,-y+1/2,x+1/2', '-y,z,-x', 'z+1/2,y+1/2,x+1/2', '-y,-z,x', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'universal_h_m': 'P-43n'}, {'hall': ' F -4a 2 3', 'hermann_mauguin': 'F-43c', 'hermann_mauguin_u': 'F-43c', 'ncsym': ['x,y,z', 'y+1/2,-x,-z', '-x+1/2,-y+1/2,z', '-y,x+1/2,-z', 'x,-y,-z', '-y+1/2,-x,z', '-x+1/2,y+1/2,-z', 'y,x+1/2,z', 'z,x,y', 'x+1/2,-z,-y', '-z+1/2,-x+1/2,y', '-x,z+1/2,-y', 'z,-x,-y', '-x+1/2,-z,y', '-z+1/2,x+1/2,-y', 'x,z+1/2,y', 'y,z,x', 'y,-z+1/2,-x+1/2', '-z,-y,x+1/2', '-y+1/2,z,-x+1/2', 'z+1/2,y,x', '-y,-z,x', '-z,y,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'number': 219, 'point_group': '-43m', 'schoenflies': 'Td^5', 'short_h_m': 'F-43c', 'symops': ['x,y,z', 'y+1/2,-x,-z', '-x+1/2,-y+1/2,z', '-y,x+1/2,-z', 'x,-y,-z', '-y+1/2,-x,z', '-x+1/2,y+1/2,-z', 'y,x+1/2,z', 'z,x,y', 'x+1/2,-z,-y', '-z+1/2,-x+1/2,y', '-x,z+1/2,-y', 'z,-x,-y', '-x+1/2,-z,y', '-z+1/2,x+1/2,-y', 'x,z+1/2,y', 'y,z,x', 'y,-z+1/2,-x+1/2', '-z,-y,x+1/2', '-y+1/2,z,-x+1/2', 'z+1/2,y,x', '-y,-z,x', '-z,y,-x+1/2', 'z+1/2,-y+1/2,-x+1/2', 'x,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1,z+1/2', '-y,x+1,-z+1/2', 'x,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1,-z+1/2', 'y,x+1,z+1/2', 'z,x+1/2,y+1/2', 'x+1/2,-z+1/2,-y+1/2', '-z+1/2,-x+1,y+1/2', '-x,z+1,-y+1/2', 'z,-x+1/2,-y+1/2', '-x+1/2,-z+1/2,y+1/2', '-z+1/2,x+1,-y+1/2', 'x,z+1,y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1,-x+1', '-z,-y+1/2,x+1', '-y+1/2,z+1/2,-x+1', 'z+1/2,y+1/2,x+1/2', '-y,-z+1/2,x+1/2', '-z,y+1/2,-x+1', 'z+1/2,-y+1,-x+1', 'x+1/2,y,z+1/2', 'y+1,-x,-z+1/2', '-x+1,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', '-y+1,-x,z+1/2', '-x+1,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', 'z+1/2,x,y+1/2', 'x+1,-z,-y+1/2', '-z+1,-x+1/2,y+1/2', '-x+1/2,z+1/2,-y+1/2', 'z+1/2,-x,-y+1/2', '-x+1,-z,y+1/2', '-z+1,x+1/2,-y+1/2', 'x+1/2,z+1/2,y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/2,-x+1', '-z+1/2,-y,x+1', '-y+1,z,-x+1', 'z+1,y,x+1/2', '-y+1/2,-z,x+1/2', '-z+1/2,y,-x+1', 'z+1,-y+1/2,-x+1', 'x+1/2,y+1/2,z', 'y+1,-x+1/2,-z', '-x+1,-y+1,z', '-y+1/2,x+1,-z', 'x+1/2,-y+1/2,-z', '-y+1,-x+1/2,z', '-x+1,y+1,-z', 'y+1/2,x+1,z', 'z+1/2,x+1/2,y', 'x+1,-z+1/2,-y', '-z+1,-x+1,y', '-x+1/2,z+1,-y', 'z+1/2,-x+1/2,-y', '-x+1,-z+1/2,y', '-z+1,x+1,-y', 'x+1/2,z+1,y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1,-x+1/2', '-z+1/2,-y+1/2,x+1/2', '-y+1,z+1/2,-x+1/2', 'z+1,y+1/2,x', '-y+1/2,-z+1/2,x', '-z+1/2,y+1/2,-x+1/2', 'z+1,-y+1,-x+1/2'], 'universal_h_m': 'F-43c'}, {'hall': ' I -4bd 2c 3', 'hermann_mauguin': 'I-43d', 'hermann_mauguin_u': 'I-43d', 'ncsym': ['x,y,z', 'y+1/4,-x+3/4,-z+1/4', '-x,-y+1/2,z', '-y+3/4,x+3/4,-z+1/4', 'x,-y,-z+1/2', '-y+1/4,-x+3/4,z+3/4', '-x,y+1/2,-z+1/2', 'y+3/4,x+3/4,z+3/4', 'z,x,y', 'x+1/4,-z+3/4,-y+1/4', '-z,-x+1/2,y', '-x+3/4,z+3/4,-y+1/4', 'z,-x,-y+1/2', '-x+1/4,-z+3/4,y+3/4', '-z,x+1/2,-y+1/2', 'x+3/4,z+3/4,y+3/4', 'y,z,x', 'y,-z,-x+1/2', '-z+1/4,-y+3/4,x+3/4', '-y,z+1/2,-x+1/2', 'z+1/4,y+1/4,x+1/4', '-y+1/2,-z,x+1/2', '-z+1/4,y+1/4,-x+3/4', 'z+3/4,-y+1/4,-x+3/4'], 'number': 220, 'point_group': '-43m', 'schoenflies': 'Td^6', 'short_h_m': 'I-43d', 'symops': ['x,y,z', 'y+1/4,-x+3/4,-z+1/4', '-x,-y+1/2,z', '-y+3/4,x+3/4,-z+1/4', 'x,-y,-z+1/2', '-y+1/4,-x+3/4,z+3/4', '-x,y+1/2,-z+1/2', 'y+3/4,x+3/4,z+3/4', 'z,x,y', 'x+1/4,-z+3/4,-y+1/4', '-z,-x+1/2,y', '-x+3/4,z+3/4,-y+1/4', 'z,-x,-y+1/2', '-x+1/4,-z+3/4,y+3/4', '-z,x+1/2,-y+1/2', 'x+3/4,z+3/4,y+3/4', 'y,z,x', 'y,-z,-x+1/2', '-z+1/4,-y+3/4,x+3/4', '-y,z+1/2,-x+1/2', 'z+1/4,y+1/4,x+1/4', '-y+1/2,-z,x+1/2', '-z+1/4,y+1/4,-x+3/4', 'z+3/4,-y+1/4,-x+3/4', 'x+1/2,y+1/2,z+1/2', 'y+3/4,-x+5/4,-z+3/4', '-x+1/2,-y+1,z+1/2', '-y+5/4,x+5/4,-z+3/4', 'x+1/2,-y+1/2,-z+1', '-y+3/4,-x+5/4,z+5/4', '-x+1/2,y+1,-z+1', 'y+5/4,x+5/4,z+5/4', 'z+1/2,x+1/2,y+1/2', 'x+3/4,-z+5/4,-y+3/4', '-z+1/2,-x+1,y+1/2', '-x+5/4,z+5/4,-y+3/4', 'z+1/2,-x+1/2,-y+1', '-x+3/4,-z+5/4,y+5/4', '-z+1/2,x+1,-y+1', 'x+5/4,z+5/4,y+5/4', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1', '-z+3/4,-y+5/4,x+5/4', '-y+1/2,z+1,-x+1', 'z+3/4,y+3/4,x+3/4', '-y+1,-z+1/2,x+1', '-z+3/4,y+3/4,-x+5/4', 'z+5/4,-y+3/4,-x+5/4'], 'universal_h_m': 'I-43d'}, {'hall': '-P 4 2 3', 'hermann_mauguin': 'Pm-3m', 'hermann_mauguin_u': 'Pm-3m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x'], 'number': 221, 'point_group': 'm-3m', 'schoenflies': 'Oh^1', 'short_h_m': 'Pm-3m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x'], 'universal_h_m': 'Pm-3m'}, {'hall': ' P 4 2 3 -1n', 'hermann_mauguin': 'Pn-3n', 'hermann_mauguin_u': 'Pn-3n', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'number': 222, 'point_group': 'm-3m', 'schoenflies': 'Oh^2', 'short_h_m': 'Pn-3n', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'universal_h_m': 'Pn-3n:1'}, {'hall': '-P 4a 2bc 3', 'hermann_mauguin': 'Pn-3n', 'hermann_mauguin_u': 'Pn-3n', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x+1/2,-y+1/2', 'x,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x', '-z+1/2,y,x', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z-1/2', '-y,-x,z-1/2', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z-1/2', '-z,-x,-y', 'x-1/2,-z,-y', 'z-1/2,x-1/2,-y', '-x,z-1/2,-y', '-z,x-1/2,y-1/2', '-x,-z,y-1/2', 'z-1/2,-x,y-1/2', 'x-1/2,z-1/2,y-1/2', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z,-y,x-1/2', 'y-1/2,-z,x-1/2', 'z-1/2,y-1/2,x-1/2', 'y-1/2,z-1/2,-x', '-z,y-1/2,-x', 'z-1/2,-y,-x'], 'number': 222, 'point_group': 'm-3m', 'schoenflies': 'Oh^2', 'short_h_m': 'Pn-3n', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x+1/2,-y+1/2', 'x,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x', '-z+1/2,y,x', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z-1/2', '-y,-x,z-1/2', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z-1/2', '-z,-x,-y', 'x-1/2,-z,-y', 'z-1/2,x-1/2,-y', '-x,z-1/2,-y', '-z,x-1/2,y-1/2', '-x,-z,y-1/2', 'z-1/2,-x,y-1/2', 'x-1/2,z-1/2,y-1/2', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z,-y,x-1/2', 'y-1/2,-z,x-1/2', 'z-1/2,y-1/2,x-1/2', 'y-1/2,z-1/2,-x', '-z,y-1/2,-x', 'z-1/2,-y,-x'], 'universal_h_m': 'Pn-3n:2'}, {'hall': '-P 4n 2 3', 'hermann_mauguin': 'Pm-3n', 'hermann_mauguin_u': 'Pm-3n', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x,-y,-z', 'y-1/2,-x-1/2,-z-1/2', 'x,y,-z', '-y-1/2,x-1/2,-z-1/2', '-x,y,z', '-y-1/2,-x-1/2,z-1/2', 'x,-y,z', 'y-1/2,x-1/2,z-1/2', '-z,-x,-y', 'x-1/2,-z-1/2,-y-1/2', 'z,x,-y', '-x-1/2,z-1/2,-y-1/2', '-z,x,y', '-x-1/2,-z-1/2,y-1/2', 'z,-x,y', 'x-1/2,z-1/2,y-1/2', '-y,-z,-x', '-y,z,x', '-z-1/2,-y-1/2,x-1/2', 'y,-z,x', 'z-1/2,y-1/2,x-1/2', 'y,z,-x', '-z-1/2,y-1/2,-x-1/2', 'z-1/2,-y-1/2,-x-1/2'], 'number': 223, 'point_group': 'm-3m', 'schoenflies': 'Oh^3', 'short_h_m': 'Pm-3n', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x,-y,-z', 'y-1/2,-x-1/2,-z-1/2', 'x,y,-z', '-y-1/2,x-1/2,-z-1/2', '-x,y,z', '-y-1/2,-x-1/2,z-1/2', 'x,-y,z', 'y-1/2,x-1/2,z-1/2', '-z,-x,-y', 'x-1/2,-z-1/2,-y-1/2', 'z,x,-y', '-x-1/2,z-1/2,-y-1/2', '-z,x,y', '-x-1/2,-z-1/2,y-1/2', 'z,-x,y', 'x-1/2,z-1/2,y-1/2', '-y,-z,-x', '-y,z,x', '-z-1/2,-y-1/2,x-1/2', 'y,-z,x', 'z-1/2,y-1/2,x-1/2', 'y,z,-x', '-z-1/2,y-1/2,-x-1/2', 'z-1/2,-y-1/2,-x-1/2'], 'universal_h_m': 'Pm-3n'}, {'hall': ' P 4n 2 3 -1n', 'hermann_mauguin': 'Pn-3m', 'hermann_mauguin_u': 'Pn-3m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z', '-z+1/2,-x+1/2,-y+1/2', 'x,-z,-y', 'z+1/2,x+1/2,-y+1/2', '-x,z,-y', '-z+1/2,x+1/2,y+1/2', '-x,-z,y', 'z+1/2,-x+1/2,y+1/2', 'x,z,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z,-y,x', 'y+1/2,-z+1/2,x+1/2', 'z,y,x', 'y+1/2,z+1/2,-x+1/2', '-z,y,-x', 'z,-y,-x'], 'number': 224, 'point_group': 'm-3m', 'schoenflies': 'Oh^4', 'short_h_m': 'Pn-3m', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z', '-z+1/2,-x+1/2,-y+1/2', 'x,-z,-y', 'z+1/2,x+1/2,-y+1/2', '-x,z,-y', '-z+1/2,x+1/2,y+1/2', '-x,-z,y', 'z+1/2,-x+1/2,y+1/2', 'x,z,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z,-y,x', 'y+1/2,-z+1/2,x+1/2', 'z,y,x', 'y+1/2,z+1/2,-x+1/2', '-z,y,-x', 'z,-y,-x'], 'universal_h_m': 'Pn-3m:1'}, {'hall': '-P 4bc 2bc 3', 'hermann_mauguin': 'Pn-3m', 'hermann_mauguin_u': 'Pn-3m', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z+1/2', '-y,-x,-z', 'z,x,y', '-x,z+1/2,y+1/2', '-z+1/2,-x+1/2,y', 'x+1/2,-z,y+1/2', 'z,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y', '-z+1/2,x,-y+1/2', '-x,-z,-y', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z+1/2,y+1/2,-x', '-y+1/2,z,-x+1/2', '-z,-y,-x', '-y+1/2,-z+1/2,x', 'z+1/2,-y,x+1/2', '-z,y+1/2,x+1/2', '-x,-y,-z', 'y,-x-1/2,-z-1/2', 'x-1/2,y-1/2,-z', '-y-1/2,x,-z-1/2', '-x,y-1/2,z-1/2', '-y-1/2,-x-1/2,z', 'x-1/2,-y,z-1/2', 'y,x,z', '-z,-x,-y', 'x,-z-1/2,-y-1/2', 'z-1/2,x-1/2,-y', '-x-1/2,z,-y-1/2', '-z,x-1/2,y-1/2', '-x-1/2,-z-1/2,y', 'z-1/2,-x,y-1/2', 'x,z,y', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z-1/2,-y-1/2,x', 'y-1/2,-z,x-1/2', 'z,y,x', 'y-1/2,z-1/2,-x', '-z-1/2,y,-x-1/2', 'z,-y-1/2,-x-1/2'], 'number': 224, 'point_group': 'm-3m', 'schoenflies': 'Oh^4', 'short_h_m': 'Pn-3m', 'symops': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z+1/2', '-y,-x,-z', 'z,x,y', '-x,z+1/2,y+1/2', '-z+1/2,-x+1/2,y', 'x+1/2,-z,y+1/2', 'z,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y', '-z+1/2,x,-y+1/2', '-x,-z,-y', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z+1/2,y+1/2,-x', '-y+1/2,z,-x+1/2', '-z,-y,-x', '-y+1/2,-z+1/2,x', 'z+1/2,-y,x+1/2', '-z,y+1/2,x+1/2', '-x,-y,-z', 'y,-x-1/2,-z-1/2', 'x-1/2,y-1/2,-z', '-y-1/2,x,-z-1/2', '-x,y-1/2,z-1/2', '-y-1/2,-x-1/2,z', 'x-1/2,-y,z-1/2', 'y,x,z', '-z,-x,-y', 'x,-z-1/2,-y-1/2', 'z-1/2,x-1/2,-y', '-x-1/2,z,-y-1/2', '-z,x-1/2,y-1/2', '-x-1/2,-z-1/2,y', 'z-1/2,-x,y-1/2', 'x,z,y', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z-1/2,-y-1/2,x', 'y-1/2,-z,x-1/2', 'z,y,x', 'y-1/2,z-1/2,-x', '-z-1/2,y,-x-1/2', 'z,-y-1/2,-x-1/2'], 'universal_h_m': 'Pn-3m:2'}, {'hall': '-F 4 2 3', 'hermann_mauguin': 'Fm-3m', 'hermann_mauguin_u': 'Fm-3m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x'], 'number': 225, 'point_group': 'm-3m', 'schoenflies': 'Oh^5', 'short_h_m': 'Fm-3m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-x,z+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'x,-z+1/2,y+1/2', 'z,-x+1/2,-y+1/2', 'x,z+1/2,-y+1/2', '-z,x+1/2,-y+1/2', '-x,-z+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', 'z,y+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-z,-y+1/2,-x+1/2', '-y,-z+1/2,x+1/2', 'z,-y+1/2,x+1/2', '-z,y+1/2,x+1/2', '-x,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'y,x+1/2,z+1/2', '-z,-x+1/2,-y+1/2', 'x,-z+1/2,-y+1/2', 'z,x+1/2,-y+1/2', '-x,z+1/2,-y+1/2', '-z,x+1/2,y+1/2', '-x,-z+1/2,y+1/2', 'z,-x+1/2,y+1/2', 'x,z+1/2,y+1/2', '-y,-z+1/2,-x+1/2', '-y,z+1/2,x+1/2', '-z,-y+1/2,x+1/2', 'y,-z+1/2,x+1/2', 'z,y+1/2,x+1/2', 'y,z+1/2,-x+1/2', '-z,y+1/2,-x+1/2', 'z,-y+1/2,-x+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x,-z+1/2', 'z+1/2,x,y+1/2', '-x+1/2,z,y+1/2', '-z+1/2,-x,y+1/2', 'x+1/2,-z,y+1/2', 'z+1/2,-x,-y+1/2', 'x+1/2,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', 'z+1/2,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y,-x+1/2', '-y+1/2,-z,x+1/2', 'z+1/2,-y,x+1/2', '-z+1/2,y,x+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x,-z+1/2', '-x+1/2,y,z+1/2', '-y+1/2,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x,z+1/2', '-z+1/2,-x,-y+1/2', 'x+1/2,-z,-y+1/2', 'z+1/2,x,-y+1/2', '-x+1/2,z,-y+1/2', '-z+1/2,x,y+1/2', '-x+1/2,-z,y+1/2', 'z+1/2,-x,y+1/2', 'x+1/2,z,y+1/2', '-y+1/2,-z,-x+1/2', '-y+1/2,z,x+1/2', '-z+1/2,-y,x+1/2', 'y+1/2,-z,x+1/2', 'z+1/2,y,x+1/2', 'y+1/2,z,-x+1/2', '-z+1/2,y,-x+1/2', 'z+1/2,-y,-x+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z', 'z+1/2,x+1/2,y', '-x+1/2,z+1/2,y', '-z+1/2,-x+1/2,y', 'x+1/2,-z+1/2,y', 'z+1/2,-x+1/2,-y', 'x+1/2,z+1/2,-y', '-z+1/2,x+1/2,-y', '-x+1/2,-z+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', 'z+1/2,y+1/2,-x', '-y+1/2,z+1/2,-x', '-z+1/2,-y+1/2,-x', '-y+1/2,-z+1/2,x', 'z+1/2,-y+1/2,x', '-z+1/2,y+1/2,x', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z', '-z+1/2,-x+1/2,-y', 'x+1/2,-z+1/2,-y', 'z+1/2,x+1/2,-y', '-x+1/2,z+1/2,-y', '-z+1/2,x+1/2,y', '-x+1/2,-z+1/2,y', 'z+1/2,-x+1/2,y', 'x+1/2,z+1/2,y', '-y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,x', '-z+1/2,-y+1/2,x', 'y+1/2,-z+1/2,x', 'z+1/2,y+1/2,x', 'y+1/2,z+1/2,-x', '-z+1/2,y+1/2,-x', 'z+1/2,-y+1/2,-x'], 'universal_h_m': 'Fm-3m'}, {'hall': '-F 4a 2 3', 'hermann_mauguin': 'Fm-3c', 'hermann_mauguin_u': 'Fm-3c', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y,-z', 'y+1/2,x,-z', '-x+1/2,y+1/2,-z', '-y,-x+1/2,-z', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x,-y', 'x+1/2,z,-y', '-z+1/2,x+1/2,-y', '-x,-z+1/2,-y', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y,-x', '-y,-z,x', 'z,-y,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y,z', '-y-1/2,-x,z', 'x-1/2,-y-1/2,z', 'y,x-1/2,z', '-z,-x,-y', 'x-1/2,-z,-y', 'z-1/2,x-1/2,-y', '-x,z-1/2,-y', '-z,x,y', '-x-1/2,-z,y', 'z-1/2,-x-1/2,y', 'x,z-1/2,y', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z,-y,x-1/2', 'y-1/2,-z,x-1/2', 'z-1/2,y,x', 'y,z,-x', '-z,y,-x-1/2', 'z-1/2,-y-1/2,-x-1/2'], 'number': 226, 'point_group': 'm-3m', 'schoenflies': 'Oh^6', 'short_h_m': 'Fm-3c', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y,-z', 'y+1/2,x,-z', '-x+1/2,y+1/2,-z', '-y,-x+1/2,-z', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x,-y', 'x+1/2,z,-y', '-z+1/2,x+1/2,-y', '-x,-z+1/2,-y', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y,-x', '-y,-z,x', 'z,-y,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y,z', '-y-1/2,-x,z', 'x-1/2,-y-1/2,z', 'y,x-1/2,z', '-z,-x,-y', 'x-1/2,-z,-y', 'z-1/2,x-1/2,-y', '-x,z-1/2,-y', '-z,x,y', '-x-1/2,-z,y', 'z-1/2,-x-1/2,y', 'x,z-1/2,y', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z,-y,x-1/2', 'y-1/2,-z,x-1/2', 'z-1/2,y,x', 'y,z,-x', '-z,y,-x-1/2', 'z-1/2,-y-1/2,-x-1/2', 'x,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'y,-x+1,z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1,-z+1/2', '-y,-x+1,-z+1/2', 'z,x+1/2,y+1/2', '-x+1/2,z+1/2,y+1/2', '-z+1/2,-x+1,y+1/2', 'x,-z+1,y+1/2', 'z,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1,-y+1/2', '-x,-z+1,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1,-x+1', 'z,y+1/2,-x+1', '-y+1/2,z+1/2,-x+1', '-z+1/2,-y+1/2,-x+1/2', '-y,-z+1/2,x+1/2', 'z,-y+1/2,x+1', '-z+1/2,y+1,x+1', '-x,-y+1/2,-z+1/2', 'y-1/2,-x+1/2,-z+1/2', 'x-1/2,y,-z+1/2', '-y,x,-z+1/2', '-x,y+1/2,z+1/2', '-y-1/2,-x+1/2,z+1/2', 'x-1/2,-y,z+1/2', 'y,x,z+1/2', '-z,-x+1/2,-y+1/2', 'x-1/2,-z+1/2,-y+1/2', 'z-1/2,x,-y+1/2', '-x,z,-y+1/2', '-z,x+1/2,y+1/2', '-x-1/2,-z+1/2,y+1/2', 'z-1/2,-x,y+1/2', 'x,z,y+1/2', '-y,-z+1/2,-x+1/2', '-y,z,x', '-z,-y+1/2,x', 'y-1/2,-z+1/2,x', 'z-1/2,y+1/2,x+1/2', 'y,z+1/2,-x+1/2', '-z,y+1/2,-x', 'z-1/2,-y,-x', 'x+1/2,y,z+1/2', '-y+1,x,z+1/2', '-x+1,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1,x,-z+1/2', '-x+1,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z+1/2,x,y+1/2', '-x+1,z,y+1/2', '-z+1,-x+1/2,y+1/2', 'x+1/2,-z+1/2,y+1/2', 'z+1/2,-x,-y+1/2', 'x+1,z,-y+1/2', '-z+1,x+1/2,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/2,-x+1', 'z+1/2,y,-x+1', '-y+1,z,-x+1', '-z+1,-y,-x+1/2', '-y+1/2,-z,x+1/2', 'z+1/2,-y,x+1', '-z+1,y+1/2,x+1', '-x+1/2,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y-1/2,-z+1/2', '-y+1/2,x-1/2,-z+1/2', '-x+1/2,y,z+1/2', '-y,-x,z+1/2', 'x,-y-1/2,z+1/2', 'y+1/2,x-1/2,z+1/2', '-z+1/2,-x,-y+1/2', 'x,-z,-y+1/2', 'z,x-1/2,-y+1/2', '-x+1/2,z-1/2,-y+1/2', '-z+1/2,x,y+1/2', '-x,-z,y+1/2', 'z,-x-1/2,y+1/2', 'x+1/2,z-1/2,y+1/2', '-y+1/2,-z,-x+1/2', '-y+1/2,z-1/2,x', '-z+1/2,-y,x', 'y,-z,x', 'z,y,x+1/2', 'y+1/2,z,-x+1/2', '-z+1/2,y,-x', 'z,-y-1/2,-x', 'x+1/2,y+1/2,z', '-y+1,x+1/2,z', '-x+1,-y+1,z', 'y+1/2,-x+1,z', 'x+1/2,-y+1/2,-z', 'y+1,x+1/2,-z', '-x+1,y+1,-z', '-y+1/2,-x+1,-z', 'z+1/2,x+1/2,y', '-x+1,z+1/2,y', '-z+1,-x+1,y', 'x+1/2,-z+1,y', 'z+1/2,-x+1/2,-y', 'x+1,z+1/2,-y', '-z+1,x+1,-y', '-x+1/2,-z+1,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1,-x+1/2', 'z+1/2,y+1/2,-x+1/2', '-y+1,z+1/2,-x+1/2', '-z+1,-y+1/2,-x', '-y+1/2,-z+1/2,x', 'z+1/2,-y+1/2,x+1/2', '-z+1,y+1,x+1/2', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y,-z', '-y+1/2,x,-z', '-x+1/2,y+1/2,z', '-y,-x+1/2,z', 'x,-y,z', 'y+1/2,x,z', '-z+1/2,-x+1/2,-y', 'x,-z+1/2,-y', 'z,x,-y', '-x+1/2,z,-y', '-z+1/2,x+1/2,y', '-x,-z+1/2,y', 'z,-x,y', 'x+1/2,z,y', '-y+1/2,-z+1/2,-x', '-y+1/2,z,x-1/2', '-z+1/2,-y+1/2,x-1/2', 'y,-z+1/2,x-1/2', 'z,y+1/2,x', 'y+1/2,z+1/2,-x', '-z+1/2,y+1/2,-x-1/2', 'z,-y,-x-1/2'], 'universal_h_m': 'Fm-3c'}, {'hall': ' F 4d 2 3 -1d', 'hermann_mauguin': 'Fd-3m', 'hermann_mauguin_u': 'Fd-3m', 'ncsym': ['x,y,z', '-y+1/4,x+1/4,z+1/4', '-x,-y+1/2,z+1/2', 'y+3/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+1/4,-z+3/4', 'z,x,y', '-x+1/4,z+1/4,y+1/4', '-z,-x+1/2,y+1/2', 'x+3/4,-z+1/4,y+3/4', 'z,-x,-y', 'x+1/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+1/4,-y+3/4', 'y,z,x', 'y+1/2,-z,-x+1/2', 'z+1/4,y+3/4,-x+3/4', '-y+1/2,z+1/2,-x', '-z+1/4,-y+1/4,-x+1/4', '-y,-z,x', 'z+1/4,-y+3/4,x+3/4', '-z+3/4,y+3/4,x+1/4', '-x+1/4,-y+1/4,-z+1/4', 'y,-x,-z', 'x+1/4,y-1/4,-z-1/4', '-y-1/2,x,-z-1/2', '-x+1/4,y+1/4,z+1/4', '-y,-x,z', 'x+1/4,-y-1/4,z-1/4', 'y-1/2,x,z-1/2', '-z+1/4,-x+1/4,-y+1/4', 'x,-z,-y', 'z+1/4,x-1/4,-y-1/4', '-x-1/2,z,-y-1/2', '-z+1/4,x+1/4,y+1/4', '-x,-z,y', 'z+1/4,-x-1/4,y-1/4', 'x-1/2,z,y-1/2', '-y+1/4,-z+1/4,-x+1/4', '-y-1/4,z+1/4,x-1/4', '-z,-y-1/2,x-1/2', 'y-1/4,-z-1/4,x+1/4', 'z,y,x', 'y+1/4,z+1/4,-x+1/4', '-z,y-1/2,-x-1/2', 'z-1/2,-y-1/2,-x'], 'number': 227, 'point_group': 'm-3m', 'schoenflies': 'Oh^7', 'short_h_m': 'Fd-3m', 'symops': ['x,y,z', '-y+1/4,x+1/4,z+1/4', '-x,-y+1/2,z+1/2', 'y+3/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+1/4,-z+3/4', 'z,x,y', '-x+1/4,z+1/4,y+1/4', '-z,-x+1/2,y+1/2', 'x+3/4,-z+1/4,y+3/4', 'z,-x,-y', 'x+1/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+1/4,-y+3/4', 'y,z,x', 'y+1/2,-z,-x+1/2', 'z+1/4,y+3/4,-x+3/4', '-y+1/2,z+1/2,-x', '-z+1/4,-y+1/4,-x+1/4', '-y,-z,x', 'z+1/4,-y+3/4,x+3/4', '-z+3/4,y+3/4,x+1/4', 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'z+5/4,x+1/4,-y-1/4', '-x+1/2,z+1/2,-y-1/2', '-z+5/4,x+3/4,y+1/4', '-x+1,-z+1/2,y', 'z+5/4,-x+1/4,y-1/4', 'x+1/2,z+1/2,y-1/2', '-y+5/4,-z+3/4,-x+1/4', '-y+3/4,z+3/4,x-1/4', '-z+1,-y,x-1/2', 'y+3/4,-z+1/4,x+1/4', 'z+1,y+1/2,x', 'y+5/4,z+3/4,-x+1/4', '-z+1,y,-x-1/2', 'z+1/2,-y,-x'], 'universal_h_m': 'Fd-3c:1'}, {'hall': '-F 4ud 2vw 3', 'hermann_mauguin': 'Fd-3c', 'hermann_mauguin_u': 'Fd-3c', 'ncsym': ['x,y,z', '-y+1/2,x+1/4,z+1/4', '-x+1/4,-y+3/4,z+1/2', 'y+3/4,-x+1/2,z+3/4', 'x,-y+1/4,-z+1/4', 'y+1/4,x+1/4,-z+1/2', '-x+1/4,y+1/2,-z+3/4', '-y,-x+1/2,-z', 'z,x,y', '-x+1/2,z+1/4,y+1/4', '-z+1/4,-x+3/4,y+1/2', 'x+3/4,-z+1/2,y+3/4', 'z,-x+1/4,-y+1/4', 'x+1/4,z+1/4,-y+1/2', '-z+1/4,x+1/2,-y+3/4', '-x,-z+1/2,-y', 'y,z,x', 'y+1/2,-z+1/4,-x+3/4', 'z+1/4,y+3/4,-x', '-y+3/4,z+1/2,-x+1/4', '-z+1/2,-y+1/2,-x+1/2', '-y+1/4,-z+1/4,x', 'z+1/4,-y,x+3/4', '-z,y+3/4,x+1/4', '-x,-y,-z', 'y-1/2,-x-1/4,-z-1/4', 'x-1/4,y-3/4,-z-1/2', '-y-3/4,x-1/2,-z-3/4', '-x,y-1/4,z-1/4', '-y-1/4,-x-1/4,z-1/2', 'x-1/4,-y-1/2,z-3/4', 'y,x-1/2,z', '-z,-x,-y', 'x-1/2,-z-1/4,-y-1/4', 'z-1/4,x-3/4,-y-1/2', '-x-3/4,z-1/2,-y-3/4', '-z,x-1/4,y-1/4', '-x-1/4,-z-1/4,y-1/2', 'z-1/4,-x-1/2,y-3/4', 'x,z-1/2,y', '-y,-z,-x', '-y-1/2,z-1/4,x-3/4', '-z-1/4,-y-3/4,x', 'y-3/4,-z-1/2,x-1/4', 'z-1/2,y-1/2,x-1/2', 'y-1/4,z-1/4,-x', '-z-1/4,y,-x-3/4', 'z,-y-3/4,-x-1/4'], 'number': 228, 'point_group': 'm-3m', 'schoenflies': 'Oh^8', 'short_h_m': 'Fd-3c', 'symops': ['x,y,z', '-y+1/2,x+1/4,z+1/4', '-x+1/4,-y+3/4,z+1/2', 'y+3/4,-x+1/2,z+3/4', 'x,-y+1/4,-z+1/4', 'y+1/4,x+1/4,-z+1/2', '-x+1/4,y+1/2,-z+3/4', '-y,-x+1/2,-z', 'z,x,y', '-x+1/2,z+1/4,y+1/4', '-z+1/4,-x+3/4,y+1/2', 'x+3/4,-z+1/2,y+3/4', 'z,-x+1/4,-y+1/4', 'x+1/4,z+1/4,-y+1/2', '-z+1/4,x+1/2,-y+3/4', '-x,-z+1/2,-y', 'y,z,x', 'y+1/2,-z+1/4,-x+3/4', 'z+1/4,y+3/4,-x', '-y+3/4,z+1/2,-x+1/4', '-z+1/2,-y+1/2,-x+1/2', '-y+1/4,-z+1/4,x', 'z+1/4,-y,x+3/4', '-z,y+3/4,x+1/4', '-x,-y,-z', 'y-1/2,-x-1/4,-z-1/4', 'x-1/4,y-3/4,-z-1/2', '-y-3/4,x-1/2,-z-3/4', '-x,y-1/4,z-1/4', 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'x,-z-1/4,-y+1/4', 'z+1/4,x-3/4,-y', '-x-1/4,z-1/2,-y-1/4', '-z+1/2,x-1/4,y+1/4', '-x+1/4,-z-1/4,y', 'z+1/4,-x-1/2,y-1/4', 'x+1/2,z-1/2,y+1/2', '-y+1/2,-z,-x+1/2', '-y,z-1/4,x-1/4', '-z+1/4,-y-3/4,x+1/2', 'y-1/4,-z-1/2,x+1/4', 'z,y-1/2,x', 'y+1/4,z-1/4,-x+1/2', '-z+1/4,y,-x-1/4', 'z+1/2,-y-3/4,-x+1/4', 'x+1/2,y+1/2,z', '-y+1,x+3/4,z+1/4', '-x+3/4,-y+5/4,z+1/2', 'y+5/4,-x+1,z+3/4', 'x+1/2,-y+3/4,-z+1/4', 'y+3/4,x+3/4,-z+1/2', '-x+3/4,y+1,-z+3/4', '-y+1/2,-x+1,-z', 'z+1/2,x+1/2,y', '-x+1,z+3/4,y+1/4', '-z+3/4,-x+5/4,y+1/2', 'x+5/4,-z+1,y+3/4', 'z+1/2,-x+3/4,-y+1/4', 'x+3/4,z+3/4,-y+1/2', '-z+3/4,x+1,-y+3/4', '-x+1/2,-z+1,-y', 'y+1/2,z+1/2,x', 'y+1,-z+3/4,-x+3/4', 'z+3/4,y+5/4,-x', '-y+5/4,z+1,-x+1/4', '-z+1,-y+1,-x+1/2', '-y+3/4,-z+3/4,x', 'z+3/4,-y+1/2,x+3/4', '-z+1/2,y+5/4,x+1/4', '-x+1/2,-y+1/2,-z', 'y,-x+1/4,-z-1/4', 'x+1/4,y-1/4,-z-1/2', '-y-1/4,x,-z-3/4', '-x+1/2,y+1/4,z-1/4', '-y+1/4,-x+1/4,z-1/2', 'x+1/4,-y,z-3/4', 'y+1/2,x,z', '-z+1/2,-x+1/2,-y', 'x,-z+1/4,-y-1/4', 'z+1/4,x-1/4,-y-1/2', '-x-1/4,z,-y-3/4', '-z+1/2,x+1/4,y-1/4', '-x+1/4,-z+1/4,y-1/2', 'z+1/4,-x,y-3/4', 'x+1/2,z,y', '-y+1/2,-z+1/2,-x', '-y,z+1/4,x-3/4', '-z+1/4,-y-1/4,x', 'y-1/4,-z,x-1/4', 'z,y,x-1/2', 'y+1/4,z+1/4,-x', '-z+1/4,y+1/2,-x-3/4', 'z+1/2,-y-1/4,-x-1/4'], 'universal_h_m': 'Fd-3c:2'}, {'hall': '-I 4 2 3', 'hermann_mauguin': 'Im-3m', 'hermann_mauguin_u': 'Im-3m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x'], 'number': 229, 'point_group': 'm-3m', 'schoenflies': 'Oh^9', 'short_h_m': 'Im-3m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z+1/2,x+1/2,y+1/2', '-x+1/2,z+1/2,y+1/2', '-z+1/2,-x+1/2,y+1/2', 'x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', 'z+1/2,y+1/2,-x+1/2', '-y+1/2,z+1/2,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x+1/2', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'universal_h_m': 'Im-3m'}, {'hall': '-I 4bd 2c 3', 'hermann_mauguin': 'Ia-3d', 'hermann_mauguin_u': 'Ia-3d', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z,-x,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z+1/2,x,-y', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z-1/2', '-y-1/4,-x-3/4,z-3/4', 'x-1/2,-y,z', 'y-1/4,x-1/4,z-1/4', '-z,-x,-y', 'x-1/4,-z-3/4,-y-1/4', 'z-1/2,x,-y-1/2', '-x-1/4,z-1/4,-y-3/4', '-z,x,y-1/2', '-x-1/4,-z-3/4,y-3/4', 'z-1/2,-x,y', 'x-1/4,z-1/4,y-1/4', '-y,-z,-x', '-y-1/2,z-1/2,x', '-z-3/4,-y-1/4,x-1/4', 'y,-z-1/2,x-1/2', 'z-1/4,y-1/4,x-1/4', 'y-1/2,z,-x-1/2', '-z-3/4,y-3/4,-x-1/4', 'z-3/4,-y-1/4,-x-3/4'], 'number': 230, 'point_group': 'm-3m', 'schoenflies': 'Oh^10', 'short_h_m': 'Ia-3d', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z,-x,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z+1/2,x,-y', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z-1/2', '-y-1/4,-x-3/4,z-3/4', 'x-1/2,-y,z', 'y-1/4,x-1/4,z-1/4', '-z,-x,-y', 'x-1/4,-z-3/4,-y-1/4', 'z-1/2,x,-y-1/2', '-x-1/4,z-1/4,-y-3/4', '-z,x,y-1/2', '-x-1/4,-z-3/4,y-3/4', 'z-1/2,-x,y', 'x-1/4,z-1/4,y-1/4', '-y,-z,-x', '-y-1/2,z-1/2,x', '-z-3/4,-y-1/4,x-1/4', 'y,-z-1/2,x-1/2', 'z-1/4,y-1/4,x-1/4', 'y-1/2,z,-x-1/2', '-z-3/4,y-3/4,-x-1/4', 'z-3/4,-y-1/4,-x-3/4', 'x+1/2,y+1/2,z+1/2', '-y+3/4,x+5/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+3/4,-x+3/4,z+5/4', 'x+1/2,-y+1/2,-z+1', 'y+3/4,x+5/4,-z+5/4', '-x+1,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', 'z+1/2,x+1/2,y+1/2', '-x+3/4,z+5/4,y+3/4', '-z+1,-x+1/2,y+1', 'x+3/4,-z+3/4,y+5/4', 'z+1/2,-x+1/2,-y+1', 'x+3/4,z+5/4,-y+5/4', '-z+1,x+1/2,-y+1/2', '-x+3/4,-z+3/4,-y+3/4', 'y+1/2,z+1/2,x+1/2', 'y+1,-z+1,-x+1/2', 'z+5/4,y+3/4,-x+3/4', '-y+1/2,z+1,-x+1', '-z+3/4,-y+3/4,-x+3/4', '-y+1,-z+1/2,x+1', 'z+5/4,-y+5/4,x+3/4', '-z+5/4,y+3/4,x+5/4', '-x+1/2,-y+1/2,-z+1/2', 'y+1/4,-x-1/4,-z+1/4', 'x,y+1/2,-z', '-y+1/4,x+1/4,-z-1/4', '-x+1/2,y+1/2,z', '-y+1/4,-x-1/4,z-1/4', 'x,-y+1/2,z+1/2', 'y+1/4,x+1/4,z+1/4', '-z+1/2,-x+1/2,-y+1/2', 'x+1/4,-z-1/4,-y+1/4', 'z,x+1/2,-y', '-x+1/4,z+1/4,-y-1/4', '-z+1/2,x+1/2,y', '-x+1/4,-z-1/4,y-1/4', 'z,-x+1/2,y+1/2', 'x+1/4,z+1/4,y+1/4', '-y+1/2,-z+1/2,-x+1/2', '-y,z,x+1/2', '-z-1/4,-y+1/4,x+1/4', 'y+1/2,-z,x', 'z+1/4,y+1/4,x+1/4', 'y,z+1/2,-x', '-z-1/4,y-1/4,-x+1/4', 'z-1/4,-y+1/4,-x-1/4'], 'universal_h_m': 'Ia-3d'}, {'hall': 'P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)', 'hermann_mauguin': 'C1', 'hermann_mauguin_u': 'C1', 'ncsym': ['x, y, z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'C1', 'symops': ['x,y,z', '1/2+x,1/2+y,z'], 'universal_h_m': 'C1'}, {'hall': '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)', 'hermann_mauguin': 'A-1', 'hermann_mauguin_u': 'A-1', 'ncsym': ['x, y, z', '-x, -y, -z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'A-1', 'symops': ['x,y,z', '-x,-y,-z', 'x,1/2+y,1/2+z', '-x,1/2-y,1/2-z'], 'universal_h_m': 'A-1'}, {'hall': '-P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)', 'hermann_mauguin': 'B-1', 'hermann_mauguin_u': 'B-1', 'ncsym': ['x, y, z', '-x, -y, -z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'B-1', 'symops': ['x, y, z', 'x+1/2, y, z+1/2', '-x, -y, -z', '-x+1/2, -y, -z+1/2'], 'universal_h_m': 'B-1'}, {'hall': '-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)', 'hermann_mauguin': 'I-1', 'hermann_mauguin_u': 'I-1', 'ncsym': ['x,y,z', '-x,-y,-z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'D2^4', 'short_h_m': 'I-1', 'symops': ['x,y,z', '1/2-x,1/2-y,1/2-z', '1/2+x,1/2+y,1/2+z', '-x,-y,-z'], 'universal_h_m': 'I-1'}, {'hall': '-C 2yc (x+y-16/3*z,-x+y+16/3*z,1/3*z)', 'hermann_mauguin': 'R12/c1', 'hermann_mauguin_u': 'R12/c1', 'ncsym': ['x, y, z', 'y, x, -z+1/2', '-x, -y, -z', '-y, -x, z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'R2/c', 'symops': ['x, y, z', 'y, x, -z+1/2', 'x+2/3, y+1/3, z+1/3', 'y+2/3, x+1/3, -z+5/6', 'x+1/3, y+2/3, z+2/3', 'y+1/3, x+2/3, -z+7/6', '-x, -y, -z', '-y, -x, z-1/2', '-x+2/3, -y+1/3, -z+1/3', '-y+2/3, -x+1/3, z-1/6', '-x+1/3, -y+2/3, -z+2/3', '-y+1/3, -x+2/3, z+1/6'], 'universal_h_m': 'R12/c1'}, {'hall': ' P 2ac 2ab (x,y,z+1/4)', 'hermann_mauguin': 'P212121', 'hermann_mauguin_u': 'P2_12_12_1', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x+1/2,-y,z+1/2'], 'number': 19, 'point_group': '222', 'schoenflies': 'D2^4', 'short_h_m': 'P2_12_12_1', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x+1/2,-y,z+1/2'], 'universal_h_m': 'P212121(originshiftx,y,z+1/4)'}, {'hall': 'P 2yb (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'B1211', 'hermann_mauguin_u': 'B12_11', 'ncsym': ['x, y, z', '-x, y+1/2, -z'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'B2_1', 'symops': ['x, y, z', '-x, y+1/2, -z', 'x+1/2, y, z+1/2', '-x+1/2, y+1/2, -z+1/2'], 'universal_h_m': 'B1211'}, {'hall': '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)', 'hermann_mauguin': 'C-1', 'hermann_mauguin_u': 'C-1', 'ncsym': ['x, y, z', '-x, -y, -z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'C-1', 'symops': ['x, y, z', 'x+1/2, y+1/2, z', '-x, -y, -z', '-x+1/2, -y+1/2, -z'], 'universal_h_m': 'C-1'}, {'hall': '-P 2yb (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'B121/m1', 'hermann_mauguin_u': 'B12_1/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y-1/2,z+1/2'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'B2_1/m', 'symops': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y-1/2,z+1/2'], 'universal_h_m': 'B121/m1'}, {'hall': ' P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z', 'x,y+1/2,z+1/2'], 'universal_h_m': 'P1(-a,-b+c,b+c)'}, {'hall': ' P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z', 'x+1/2,y,z+1/2'], 'universal_h_m': 'P1(-a+c,-b,a+c)'}, {'hall': ' P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z', 'x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'P1(b+c,a+c,a+b)'}, {'hall': ' P 1 (1/2*y+1/2*z,1/2*x+1/2*z,1/2*x+1/2*y)', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z', 'x,y+1/2,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,z'], 'universal_h_m': 'P1(-a+b+c,a-b+c,a+b-c)'}, {'hall': '-P 1 (1/2*y+1/2*z,1/2*x+1/2*z,1/2*x+1/2*y)', 'hermann_mauguin': 'P-1', 'hermann_mauguin_u': 'P-1', 'ncsym': ['x,y,z', '-x,-y,-z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'P-1', 'symops': ['x,y,z', '-x,-y,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,-z'], 'universal_h_m': 'P-1(-a+b+c,a-b+c,a+b-c)'}, {'hall': ' P 2y (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P121', 'hermann_mauguin_u': 'P121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', '-x,y,-z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2'], 'universal_h_m': 'P121(2*a+c,b,c)'}, {'hall': ' C 2y (x-1/2*z,y,1/2*z)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,y,-z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'C121(a,b,a+2*c)'}, {'hall': ' P 2y (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P121', 'hermann_mauguin_u': 'P121', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z'], 'universal_h_m': 'P121(c,2*a+c,b)'}, {'hall': ' C 2y (1/2*z,x-1/2*z,y)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2'], 'universal_h_m': 'C121(a+2*c,a,b)'}, {'hall': ' C 2y (z,y+1/4,-x-1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,y,-z+1/2', 'x,y+1/2,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'C121(c-1/4,b-1/4,-a)'}, {'hall': ' C 2y (x+1/4,y+1/4,z)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'universal_h_m': 'C121(a-1/4,b-1/4,c)'}, {'hall': ' C 2y (x+1/4,y+1/4,-x+z-1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'C121(a+c-1/4,b-1/4,c)'}, {'hall': ' C 2y (x-1/2*z+1/4,y+1/4,1/2*z)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x+1/2,y,z+1/2', '-x,y,-z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'C121(a-1/4,b-1/4,a+2*c)'}, {'hall': ' C 2y (z,x+1/4,y+1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2'], 'universal_h_m': 'C121(c-1/4,a-1/4,b)'}, {'hall': ' C 2y (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2'], 'universal_h_m': 'C121(-a-1/4,c-1/4,b)'}, {'hall': ' P 2yb (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P1211', 'hermann_mauguin_u': 'P12_11', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P1211(c,2*a+c,b)'}, {'hall': ' C 2y (-x+z-1/4,x+1/4,y+1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2'], 'universal_h_m': 'C121(c-1/4,a+c-1/4,b)'}, {'hall': ' C 2y (1/2*z,x-1/2*z+1/4,y+1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x+1/2,-y,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'C121(a+2*c-1/4,a-1/4,b)'}, {'hall': ' P -2y (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P1m1', 'hermann_mauguin_u': 'P1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', 'x,-y,z', 'x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P1m1(2*a+c,b,c)'}, {'hall': ' C -2y (x-1/2*z,y,1/2*z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y,z', 'x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'C1m1(a,b,a+2*c)'}, {'hall': ' P -2y (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P1m1', 'hermann_mauguin_u': 'P1m1', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'P1m1(c,2*a+c,b)'}, {'hall': ' C -2y (1/2*z,x-1/2*z,y)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'C1m1(a+2*c,a,b)'}, {'hall': ' P -2y (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P1m1', 'hermann_mauguin_u': 'P1m1', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', '-x,y,z', 'x,y+1/2,z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'P1m1(b,c,2*a+c)'}, {'hall': ' C -2y (y,1/2*z,x-1/2*z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x,y,z', 'x,y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'C1m1(b,a+2*c,a)'}, {'hall': ' C -2y (z,y+1/4,-x-1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'C1m1(c-1/4,b-1/4,-a)'}, {'hall': ' P -2yc (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P1c1', 'hermann_mauguin_u': 'P1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'universal_h_m': 'P1c1(2*a+c,b,c)'}, {'hall': ' C -2y (x-1/2*z+1/4,y+1/4,1/2*z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y+1/2,z', 'x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'C1m1(a-1/4,b-1/4,a+2*c)'}, {'hall': ' C -2y (x+1/4,y+1/4,-x+z-1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,-y,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'C1m1(a+c-1/4,b-1/4,c)'}, {'hall': ' C -2y (x+1/4,y+1/4,z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'C1m1(a-1/4,b-1/4,c)'}, {'hall': ' C -2y (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y,-z'], 'universal_h_m': 'C1m1(-a-1/4,c-1/4,b)'}, {'hall': ' P -2yc (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P1c1', 'hermann_mauguin_u': 'P1c1', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,y+1/2,z', 'x,y+1/2,-z'], 'universal_h_m': 'P1c1(c,2*a+c,b)'}, {'hall': ' C -2y (1/2*z,x-1/2*z+1/4,y+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z+1/2', 'x,y+1/2,z+1/2', 'x,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z'], 'universal_h_m': 'C1m1(a+2*c-1/4,a-1/4,b)'}, {'hall': ' C -2y (-x+z-1/4,x+1/4,y+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'C1m1(c-1/4,a+c-1/4,b)'}, {'hall': ' C -2y (z,x+1/4,y+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,y+1/2,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x,y+1/2,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'C1m1(c-1/4,a-1/4,b)'}, {'hall': ' P -2yc (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P1c1', 'hermann_mauguin_u': 'P1c1', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', '-x,y+1/2,z', 'x,y+1/2,z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'P1c1(b,c,2*a+c)'}, {'hall': ' C -2y (y+1/4,-x-1/4,z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x+1/2,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,z'], 'universal_h_m': 'C1m1(b-1/4,-a-1/4,c)'}, {'hall': ' C -2y (y+1/4,1/2*z,x-1/2*z+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x+1/2,y,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,y,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,z'], 'universal_h_m': 'C1m1(b-1/4,a+2*c-1/4,a)'}, {'hall': ' C -2y (y+1/4,-x+z-1/4,x+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y+1/2,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x+1/2,y,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'C1m1(b-1/4,c-1/4,a+c)'}, {'hall': ' C -2y (y+1/4,z,x+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x+1/2,y,z', 'x+1/2,y,z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'C1m1(b-1/4,c-1/4,a)'}, {'hall': '-P 2y (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P12/m1', 'hermann_mauguin_u': 'P12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P12/m1(2*a+c,b,c)'}, {'hall': '-C 2y (x-1/2*z,y,1/2*z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'C12/m1(a,b,a+2*c)'}, {'hall': '-P 2y (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P12/m1', 'hermann_mauguin_u': 'P12/m1', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'P12/m1(c,2*a+c,b)'}, {'hall': '-C 2y (1/2*z,x-1/2*z,y)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'C12/m1(a+2*c,a,b)'}, {'hall': '-P 2y (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P12/m1', 'hermann_mauguin_u': 'P12/m1', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'P12/m1(b,c,2*a+c)'}, {'hall': '-C 2y (y,1/2*z,x-1/2*z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'C12/m1(b,a+2*c,a)'}, {'hall': '-C 2y (z,y-1/4,-x-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y+1/2,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y,z+1/2'], 'universal_h_m': 'C12/m1(c-1/4,b+1/4,-a)'}, {'hall': '-C 2y (x+1/4,y-1/4,z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y+1/2,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z'], 'universal_h_m': 'C12/m1(a-1/4,b+1/4,c)'}, {'hall': '-C 2y (x+1/4,y-1/4,-x+z-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y+1/2,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'C12/m1(a+c-1/4,b+1/4,c)'}, {'hall': '-C 2y (x-1/2*z+1/4,y-1/4,1/2*z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y+1/2,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x,-y+1/2,z', 'x+1/2,y,z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'C12/m1(a-1/4,b+1/4,a+2*c)'}, {'hall': '-C 2y (z,x+1/4,y-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y+1/2,-z+1/2', 'x,y,-z+1/2', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,-y,-z', 'x,y+1/2,-z'], 'universal_h_m': 'C12/m1(c-1/4,a+1/4,b)'}, {'hall': '-C 2y (-x-1/4,z,y-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x+1/2,-y,-z+1/2', 'x,y,-z+1/2', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', '-x,-y,-z', 'x+1/2,y,-z'], 'universal_h_m': 'C12/m1(-a-1/4,c+1/4,b)'}, {'hall': '-P 2yb (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P121/m1', 'hermann_mauguin_u': 'P12_1/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'P121/m1(c,2*a+c,b)'}, {'hall': '-C 2y (-x+z-1/4,x+1/4,y-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'C12/m1(c-1/4,a+c+1/4,b)'}, {'hall': '-C 2y (1/2*z,x-1/2*z+1/4,y-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y+1/2,-z+1/2', 'x,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,-y,-z', 'x,y+1/2,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y,-z'], 'universal_h_m': 'C12/m1(a+2*c-1/4,a+1/4,b)'}, {'hall': '-P 2yb (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P121/m1', 'hermann_mauguin_u': 'P12_1/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z', 'x,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'P121/m1(b,c,2*a+c)'}, {'hall': '-C 2y (y-1/4,z,x+1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z', '-x,-y,-z', '-x,y,z+1/2'], 'universal_h_m': 'C12/m1(b-1/4,c+1/4,a)'}, {'hall': '-C 2y (y-1/4,-x-1/4,z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+1/2,y,z', 'x+1/2,y+1/2,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x,y+1/2,z'], 'universal_h_m': 'C12/m1(b-1/4,-a+1/4,c)'}, {'hall': '-C 2y (y-1/4,-x+z-1/4,x+1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,-y,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'C12/m1(b-1/4,c+1/4,a+c)'}, {'hall': '-C 2y (y-1/4,1/2*z,x-1/2*z+1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z', '-x,-y,-z', '-x,y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x,y+1/2,z'], 'universal_h_m': 'C12/m1(b-1/4,a+2*c+1/4,a)'}, {'hall': '-P 2yc (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z+1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,-y,z'], 'universal_h_m': 'P12/c1(2*a+c,b,c)'}, {'hall': '-P 2yc (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x+1/2,y,-z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x+1/2,y,-z', 'x+1/2,y+1/2,z', '-x,-y+1/2,z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z'], 'universal_h_m': 'P12/c1(c,2*a+c,b)'}, {'hall': '-P 2yc (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y+1/2,z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y+1/2,z', 'x,y+1/2,z+1/2', 'x,-y,-z+1/2', '-x,-y+1/2,-z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'P12/c1(b,c,2*a+c)'}, {'hall': '-P 2ybc (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y+1/2,z+1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P121/c1(2*a+c,b,c)'}, {'hall': '-P 2ybc (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,-y,-z', 'x+1/2,y,-z+1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,-y,-z', 'x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'P121/c1(c,2*a+c,b)'}, {'hall': '-P 2ybc (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x+1/2,y+1/2,z'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x+1/2,y+1/2,z', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,-y+1/2,-z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'P121/c1(b,c,2*a+c)'}, {'hall': ' A 2 -2 (x,y-1/4,z+1/4)', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Amm2(a,b+1/4,c-1/4)'}, {'hall': ' A 2 -2b (y-1/4,-x,z+1/4)', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,z', '-x,y,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x,-y,z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'Aem2(b,-a+1/4,c-1/4)'}, {'hall': ' I 2 -2a (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,y,z', 'x+1/2,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Ima2(a-1/4,b-1/4,c+1/4)'}, {'hall': ' F 2 -2 (x,y+1/4,z+1/4)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmm2(a,b-1/4,c-1/4)'}, {'hall': ' A 2 -2b (x,y-1/4,z+1/4)', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,y+1/2,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Aem2(a,b+1/4,c-1/4)'}, {'hall': ' A 2 -2 (y-1/4,-x,z+1/4)', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,z', '-x+1/2,y,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'Amm2(b,-a+1/4,c-1/4)'}, {'hall': ' I 2 -2a (y+1/4,-x-1/4,z-1/4)', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'Ima2(b-1/4,-a-1/4,c+1/4)'}, {'hall': ' F 2 -2 (x-1/4,y,z-1/4)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x+1/2,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', '-x,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z', '-x,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Fmm2(a+1/4,b,c+1/4)'}, {'hall': ' A 2 -2b (-x,z+1/4,y-1/4)', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,y,z+1/2', 'x,y,-z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,y+1/2,z', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'Aem2(-a,c+1/4,b-1/4)'}, {'hall': ' A 2 -2 (y-1/4,z+1/4,x)', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x,y,-z', '-x+1/2,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z'], 'universal_h_m': 'Amm2(b,c+1/4,a-1/4)'}, {'hall': ' I 2 -2a (y+1/4,z-1/4,x+1/4)', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y,-z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z'], 'universal_h_m': 'Ima2(b-1/4,c-1/4,a+1/4)'}, {'hall': ' F 2 -2 (y+1/4,z+1/4,x)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x,y,-z', '-x+1/2,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,y,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'Fmm2(b,c-1/4,a-1/4)'}, {'hall': ' A 2 -2 (-x,z+1/4,y-1/4)', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,y,z', 'x,y,-z+1/2', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Amm2(-a,c+1/4,b-1/4)'}, {'hall': ' A 2 -2b (y-1/4,z+1/4,x)', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x+1/2,y,-z', '-x,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'Aem2(b,c+1/4,a-1/4)'}, {'hall': ' I 2 -2a (-x-1/4,z-1/4,y+1/4)', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,y,z', 'x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Ima2(-a-1/4,c-1/4,b+1/4)'}, {'hall': ' F 2 -2 (y,z-1/4,x-1/4)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x,y,-z+1/2', 'x,y,-z+1/2', '-x,y,z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', 'x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y,-z', 'x+1/2,y,-z', '-x+1/2,y,z+1/2'], 'universal_h_m': 'Fmm2(b+1/4,c,a+1/4)'}, {'hall': ' F 2 -2 (x-1/4,y-1/4,z+1/2)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmm2(a+1/4,b+1/4,c+1/2)'}, {'hall': ' F 2 -2 (y-1/4,z+1/2,x-1/4)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,y,-z', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Fmm2(b+1/4,c+1/4,a+1/2)'}, {'hall': ' C 2 -2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmm2', 'hermann_mauguin_u': 'Cmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Cmm2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x,-y,z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Cmm2(a-1/4,b-1/4,c)'}, {'hall': ' C 2 -2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmm2', 'hermann_mauguin_u': 'Cmm2', 'ncsym': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Cmm2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y,z+1/2', '-x,y,-z', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Cmm2(b-1/4,c-1/4,a)'}, {'hall': ' A 2 -2ab (x,y-1/4,z+1/4)', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Aea2(a,b+1/4,c-1/4)'}, {'hall': ' C 2c -2 (y+1/4,-x-1/4,z)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z+1/2', 'x+1/2,-y,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmc21(b-1/4,-a-1/4,c)'}, {'hall': ' I 2 -2c (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'Iba2', 'hermann_mauguin_u': 'Iba2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'Iba2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,y,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Iba2(a-1/4,b-1/4,c+1/4)'}, {'hall': ' A 2 -2ab (y-1/4,-x,z+1/4)', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x,-y+1/2,z+1/2'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,z', '-x,y+1/2,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Aea2(b,-a+1/4,c-1/4)'}, {'hall': ' C 2c -2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x,-y+1/2,z+1/2'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmc21(a-1/4,b-1/4,c)'}, {'hall': ' C 2c -2 (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x,y+1/2,-z', '-x,y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmc21(-a-1/4,c-1/4,b)'}, {'hall': ' A 2 -2ab (y-1/4,z+1/4,x)', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x+1/2,y,-z+1/2', '-x,y,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Aea2(b,c+1/4,a-1/4)'}, {'hall': ' I 2 -2c (y+1/4,z-1/4,x+1/4)', 'hermann_mauguin': 'Iba2', 'hermann_mauguin_u': 'Iba2', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'Iba2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Iba2(b-1/4,c-1/4,a+1/4)'}, {'hall': ' A 2 -2ab (-x,z+1/4,y-1/4)', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y,-z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Aea2(-a,c+1/4,b-1/4)'}, {'hall': ' C 2c -2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y+1/2,-z', 'x+1/2,y,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmc21(b-1/4,c-1/4,a)'}, {'hall': ' C 2 -2c (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Ccc2', 'hermann_mauguin_u': 'Ccc2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'Ccc2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,y,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Ccc2(a-1/4,b-1/4,c)'}, {'hall': ' C 2 -2c (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Ccc2', 'hermann_mauguin_u': 'Ccc2', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'Ccc2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ccc2(b-1/4,c-1/4,a)'}, {'hall': ' A 2 -2a (x-1/4,y-1/4,z+1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,y,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Ama2(a+1/4,b+1/4,c-1/4)'}, {'hall': ' C 2c -2 (x,y-1/4,z)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmc21(a,b+1/4,c)'}, {'hall': ' I 2 -2 (x,y+1/4,z)', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Imm2(a,b-1/4,c)'}, {'hall': ' A 2 -2a (y-1/4,-x+1/4,z+1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y,z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ama2(b+1/4,-a+1/4,c-1/4)'}, {'hall': ' C 2c -2 (y-1/4,-x,z)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmc21(b,-a+1/4,c)'}, {'hall': ' I 2 -2 (x+1/4,y,z-1/4)', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x+1/2,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Imm2(a-1/4,b,c+1/4)'}, {'hall': ' C 2c -2 (y-1/4,z,x)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', 'x,y,-z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmc21(b,c+1/4,a)'}, {'hall': ' A 2 -2a (y-1/4,z+1/4,x-1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y,-z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ama2(b+1/4,c+1/4,a-1/4)'}, {'hall': ' I 2 -2 (y+1/4,z,x)', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x,y,-z', '-x+1/2,y,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Imm2(b,c-1/4,a)'}, {'hall': ' A 2 -2a (-x+1/4,z+1/4,y-1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,y,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Ama2(-a+1/4,c+1/4,b-1/4)'}, {'hall': ' C 2c -2 (-x,z,y-1/4)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmc21(-a,c+1/4,b)'}, {'hall': ' I 2 -2 (y,z-1/4,x+1/4)', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x,y,-z+1/2', 'x,y,-z+1/2', '-x,y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Imm2(b-1/4,c,a+1/4)'}, {'hall': ' A 2 -2a (x,y-1/4,z+1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x+1/2,y,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Ama2(a,b+1/4,c-1/4)'}, {'hall': ' A 2 -2a (y-1/4,-x,z+1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ama2(b,-a+1/4,c-1/4)'}, {'hall': ' A 2 -2a (y-1/4,z+1/4,x)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-x,y+1/2,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ama2(b,c+1/4,a-1/4)'}, {'hall': ' A 2 -2a (-x,z+1/4,y-1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Ama2(-a,c+1/4,b-1/4)'}, {'hall': '-C 2 2c (z+1/4,x,y)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,z', '-x+1/2,-y,-z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y,-z', 'x,y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Cccm(c,a,b-1/4)'}, {'hall': '-C 2 2c (y,z+1/4,x)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,z', 'x,-y,-z', '-x,-y+1/2,-z', 'x,-y+1/2,z', 'x,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Cccm(b,c,a-1/4)'}, {'hall': '-C 2 2c (x,y,z+1/4)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z+1/2', 'x,y,-z+1/2', '-x,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Cccm(a,b,c-1/4)'}, {'hall': '-F 2 2 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y+1/2,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmmm(a-1/4,b-1/4,c-1/4)'}, {'hall': '-C 2 2c (z,x+1/4,y+1/4)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,z', '-x,-y+1/2,-z+1/2', '-x,y,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,z+1/2', '-x,-y,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cccm(c-1/4,a-1/4,b)'}, {'hall': '-C 2 2c (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,-y,z', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y,-z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cccm(b-1/4,c-1/4,a)'}, {'hall': '-C 2 2c (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y,-z', '-x+1/2,y,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cccm(a-1/4,b-1/4,c)'}, {'hall': '-I 2 2 (x-1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Immm(a+1/4,b-1/4,c+1/4)'}, {'hall': '-F 2 2 (x-1/4,y-1/4,z)', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x,y,-z', '-x+1/2,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmmm(a+1/4,b+1/4,c)'}, {'hall': '-F 2 2 (x+1/2,y-1/4,z-1/4)', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y,-z', '-x,y,z', 'x+1/2,-y,z'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y,-z', '-x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmmm(a+1/2,b+1/4,c+1/4)'}, {'hall': '-F 2 2 (x+1/4,y+1/2,z-1/4)', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y+1/2,-z', '-x,y+1/2,z', 'x,-y,z'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Fmmm(a-1/4,b+1/2,c+1/4)'}, {'hall': '-I 2 2c (x,y,z-1/4)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z+1/2', 'x,y,-z+1/2', '-x,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ibam(a,b,c+1/4)'}, {'hall': '-C 2 2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmmm', 'hermann_mauguin_u': 'Cmmm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Cmmm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x,y,-z', '-x+1/2,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Cmmm(a-1/4,b-1/4,c)'}, {'hall': '-I 2 2c (x-1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Ibam(a+1/4,b-1/4,c+1/4)'}, {'hall': '-I 2 2c (z-1/4,x,y)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,z', '-x+1/2,-y,-z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'Ibam(c,a,b+1/4)'}, {'hall': '-C 2 2 (z,x+1/4,y+1/4)', 'hermann_mauguin': 'Cmmm', 'hermann_mauguin_u': 'Cmmm', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Cmmm', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,z', '-x,-y+1/2,-z+1/2', '-x,y,z', 'x,-y+1/2,z', 'x,y,-z+1/2', 'x,y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,z+1/2', '-x,-y,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Cmmm(c-1/4,a-1/4,b)'}, {'hall': '-I 2 2c (z-1/4,x-1/4,y+1/4)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,z', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,z+1/2', '-x,-y,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Ibam(c+1/4,a-1/4,b+1/4)'}, {'hall': '-I 2 2c (y,z-1/4,x)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,z', 'x,-y,-z', '-x,-y+1/2,-z', 'x,-y+1/2,z', 'x,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'Ibam(b,c,a+1/4)'}, {'hall': '-C 2 2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmmm', 'hermann_mauguin_u': 'Cmmm', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Cmmm', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,-y,z', 'x,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y,z+1/2', '-x,y,-z', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,-y,-z', 'x+1/2,-y,z+1/2', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Cmmm(b-1/4,c-1/4,a)'}, {'hall': '-I 2 2c (y+1/4,z-1/4,x-1/4)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,-y+1/2,z', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z+1/2', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Ibam(b+1/4,c-1/4,a+1/4)'}, {'hall': '-C 2c 2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,-y+1/2,z', 'x,y,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,-y,-z', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmcm(b-1/4,c-1/4,a)'}, {'hall': '-C 2c 2 (z,y+1/4,-x-1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y+1/2,z', '-x+1/2,y,-z+1/2', '-x,-y+1/2,-z+1/2', '-x+1/2,y,z', 'x,y,-z+1/2', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,-y,z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', '-x+1/2,y+1/2,z+1/2', 'x,y+1/2,-z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmcm(c-1/4,b-1/4,-a)'}, {'hall': '-C 2c 2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmcm(a-1/4,b-1/4,c)'}, {'hall': '-C 2c 2 (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', 'x,-y,-z+1/2', '-x+1/2,-y+1/2,z', '-x+1/2,-y,-z+1/2', 'x,-y+1/2,z', '-x+1/2,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x,y+1/2,-z', 'x+1/2,-y,-z', '-x,-y+1/2,z+1/2', '-x,-y,-z', 'x+1/2,-y+1/2,z+1/2', '-x,y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmcm(-a-1/4,c-1/4,b)'}, {'hall': '-C 2c 2 (z,x+1/4,y+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x+1/2,-y+1/2,z', '-x,-y+1/2,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x+1/2,-y,z+1/2', '-x,-y,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmcm(c-1/4,a-1/4,b)'}, {'hall': '-C 2c 2 (y+1/4,-x-1/4,z)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y,-z', 'x,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y,-z+1/2', 'x,-y+1/2,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z+1/2', '-x,y+1/2,-z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmcm(b-1/4,-a-1/4,c)'}, {'hall': '-C 2ac 2 (z,x+1/4,y+1/4)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z', '-x+1/2,y,z+1/2', 'x,-y,z+1/2'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x+1/2,-y,z', '-x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,-z+1/2', 'x,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z', '-x+1/2,-y+1/2,z+1/2', '-x,-y,-z', '-x+1/2,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,-z'], 'universal_h_m': 'Cmce(c-1/4,a-1/4,b)'}, {'hall': '-C 2ac 2 (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z', '-x,y,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', 'x,-y,-z+1/2', '-x,-y+1/2,z', '-x+1/2,-y,-z+1/2', 'x+1/2,-y+1/2,z', '-x+1/2,y,z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z', 'x+1/2,-y,-z', '-x+1/2,-y+1/2,z+1/2', '-x,-y,-z', 'x,-y+1/2,z+1/2', '-x,y,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Cmce(-a-1/4,c-1/4,b)'}, {'hall': '-C 2ac 2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x+1/2,y,-z', '-x,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,-y,-z+1/2', 'x,-y+1/2,z+1/2', 'x,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,-y+1/2,z', 'x+1/2,y,-z', '-x,y+1/2,z'], 'universal_h_m': 'Cmce(b-1/4,c-1/4,a)'}, {'hall': '-C 2ac 2 (y+1/4,-x-1/4,z)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y,-z+1/2', '-x,y,z+1/2', 'x+1/2,-y,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x+1/2,y,-z', 'x,-y,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z+1/2', 'x,-y+1/2,z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,-z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z+1/2', 'x+1/2,-y,z', '-x,y,z+1/2'], 'universal_h_m': 'Cmce(b-1/4,-a-1/4,c)'}, {'hall': '-C 2ac 2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z+1/2', '-x,y+1/2,z', 'x,-y,z+1/2'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z+1/2', '-x,y+1/2,z', 'x,-y,z+1/2'], 'universal_h_m': 'Cmce(a-1/4,b-1/4,c)'}, {'hall': '-C 2ac 2 (z,y+1/4,-x-1/4)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y+1/2,z', '-x+1/2,y,-z', '-x,-y+1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x,y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,-y,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', '-x+1/2,y+1/2,z', 'x,y+1/2,-z', 'x+1/2,-y,z'], 'universal_h_m': 'Cmce(c-1/4,b-1/4,-a)'}, {'hall': '-C 2c 2 (z-1/4,x+1/2,y+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,z', '-x+1/2,-y,-z+1/2', '-x,y,z', 'x,-y,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmcm(c+1/2,a-1/4,b+1/4)'}, {'hall': '-C 2c 2 (-x+1/2,z-1/4,y+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', '-x,-y,z', '-x,-y+1/2,-z+1/2', 'x,-y,z', '-x,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', '-x+1/2,-y,z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmcm(-a+1/2,c-1/4,b+1/4)'}, {'hall': '-I 2 2 (x,y,z+1/4)', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z+1/2', 'x,y,-z+1/2', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Immm(a,b,c-1/4)'}, {'hall': '-C 2c 2 (y+1/4,z-1/4,x+1/2)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,-y+1/2,-z', 'x,-y,z', 'x,y,-z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmcm(b+1/2,c-1/4,a+1/4)'}, {'hall': '-C 2c 2 (y+1/4,-x+1/2,z-1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x+1/2,y,-z+1/2', 'x,-y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', 'x,-y,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', '-x,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmcm(b+1/2,-a-1/4,c+1/4)'}, {'hall': '-I 2 2 (x+1/4,y,z)', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x+1/2,-y,-z', 'x,y,-z', '-x+1/2,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Immm(a-1/4,b,c)'}, {'hall': '-C 2c 2 (z-1/4,y+1/4,-x+1/2)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,-y+1/2,z', '-x,y,-z', '-x+1/2,-y+1/2,-z', '-x,y,z', 'x,y,-z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,-y,z+1/2', '-x,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', '-x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmcm(c+1/2,b-1/4,-a+1/4)'}, {'hall': '-C 2c 2 (x+1/2,y+1/4,z-1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmcm(a+1/2,b-1/4,c+1/4)'}, {'hall': '-I 2 2 (x,y+1/4,z)', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y+1/2,-z', 'x,y,-z', '-x,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Immm(a,b-1/4,c)'}, {'hall': '-I 4 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x,-z+1/2', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2'], 'universal_h_m': 'I4/m(a+b,-a+b,c)'}, {'hall': '-P 4 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P4/m', 'hermann_mauguin_u': 'P4/m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'number': 83, 'point_group': '4/m', 'schoenflies': 'C4h^1', 'short_h_m': 'P4/m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z'], 'universal_h_m': 'P4/m(a+b,-a+b,c)'}, {'hall': '-I 4 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x,-z', 'x,y,-z', '-y,x+1/2,-z', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-x,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x,-z+1/2'], 'universal_h_m': 'I4/m(a+b+1/2,-a+b,c)'}, {'hall': '-P 4c (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P42/m', 'hermann_mauguin_u': 'P4_2/m', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2'], 'number': 84, 'point_group': '4/m', 'schoenflies': 'C4h^2', 'short_h_m': 'P4_2/m', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z+1/2'], 'universal_h_m': 'P42/m(a+b,-a+b,c)'}, {'hall': '-I 4 (x+1/2,y,z)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y,-z', '-y+1/2,x+1/2,-z', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z+1/2'], 'universal_h_m': 'I4/m(a+1/2,b,c)'}, {'hall': '-I 4 (x+1/2,y,z+1/4)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z'], 'universal_h_m': 'I4/m(a+1/2,b,c-1/4)'}, {'hall': '-P 4 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P4/m', 'hermann_mauguin_u': 'P4/m', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z'], 'number': 83, 'point_group': '4/m', 'schoenflies': 'C4h^1', 'short_h_m': 'P4/m', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y,-z', '-y+1/2,x,-z', 'x+1/2,y+1/2,z', '-y,x+1/2,z', '-x,-y,z', 'y+1/2,-x,z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z'], 'universal_h_m': 'P4/m(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y,z+1/2', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z'], 'universal_h_m': 'I4/m(a-1/4,b-1/4,c+1/4)'}, {'hall': '-I 4 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z+1/4)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-x,-y,-z+1/2', 'y,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x,-z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-x,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y,-z', '-y+1/2,x+1/2,-z', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y+1/2,-z', '-y,x,-z'], 'universal_h_m': 'I4/m(a+b+1/2,-a+b,c-1/4)'}, {'hall': '-P 4c (1/2*x+1/2*y,-1/2*x+1/2*y,z+1/4)', 'hermann_mauguin': 'P42/m', 'hermann_mauguin_u': 'P4_2/m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z'], 'number': 84, 'point_group': '4/m', 'schoenflies': 'C4h^2', 'short_h_m': 'P4_2/m', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z+1/2', 'y,-x,-z', 'x,y,-z+1/2', '-y,x,-z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z'], 'universal_h_m': 'P42/m(a+b,-a+b,c-1/4)'}, {'hall': '-P 4c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P42/m', 'hermann_mauguin_u': 'P4_2/m', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z+1/2'], 'number': 84, 'point_group': '4/m', 'schoenflies': 'C4h^2', 'short_h_m': 'P4_2/m', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z+1/2', 'x,y,-z', '-y+1/2,x,-z+1/2', 'x+1/2,y+1/2,z', '-y,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2'], 'universal_h_m': 'P42/m(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'y,x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', '-y+1/2,-x,-z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x,-z+1/2', 'y+1/2,x,z+1/2', '-x+1/2,y,z+1/2', '-y+1/2,-x,z+1/2', 'x+1/2,-y,z+1/2', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2', 'y,x+1/2,z+1/2', '-x,y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'I4/mmm(a+b,-a+b,c)'}, {'hall': '-P 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P4/mmm', 'hermann_mauguin_u': 'P4/mmm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 123, 'point_group': '4/mmm', 'schoenflies': 'D4h^1', 'short_h_m': 'P4/mmm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'y,x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P4/mmm(a+b,-a+b,c)'}, {'hall': '-I 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z+1/2', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'y,x,z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', '-y+1/2,-x,-z', 'x+1/2,-y,-z', 'y+1/2,x,-z', '-x+1/2,y,-z', '-x+1/2,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x,-z+1/2', 'y+1/2,x,z', '-x+1/2,y,z', '-y+1/2,-x,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', '-y,-x+1/2,-z', 'x,-y+1/2,-z', 'y,x+1/2,-z', '-x,y+1/2,-z', '-x,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2', 'y,x+1/2,z', '-x,y+1/2,z', '-y,-x+1/2,z', 'x,-y+1/2,z'], 'universal_h_m': 'I4/mcm(a+b,-a+b,c)'}, {'hall': '-P 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P4/mcc', 'hermann_mauguin_u': 'P4/mcc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'number': 124, 'point_group': '4/mmm', 'schoenflies': 'D4h^2', 'short_h_m': 'P4/mcc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z+1/2', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'y,x,z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P4/mcc(a+b,-a+b,c)'}, {'hall': '-I 4 2c (x,y,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y,-z+1/2', '-y,x,-z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'I4/mcm(a,b,c+1/4)'}, {'hall': '-I 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-y,-x,-z', 'x,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x,-z', 'x,y,-z', '-y,x+1/2,-z', 'y+1/2,x+1/2,z', '-x+1/2,y,z', '-y,-x,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y,-z', 'y,x,-z', '-x,y+1/2,-z', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', 'y,x,z', '-x,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y,z', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-y+1/2,-x,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'y,x+1/2,z+1/2', '-x,y,z+1/2', '-y+1/2,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x,-z+1/2', 'y+1/2,x,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'I4/mmm(a+b+1/2,-a+b,c)'}, {'hall': '-P 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P4/mmm', 'hermann_mauguin_u': 'P4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z'], 'number': 123, 'point_group': '4/mmm', 'schoenflies': 'D4h^1', 'short_h_m': 'P4/mmm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y,-z', '-y+1/2,x,-z', 'y,x,z', '-x+1/2,y,z', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-y,x+1/2,z', '-x,-y,z', 'y+1/2,-x,z', '-y,-x,-z', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', 'y+1/2,x+1/2,z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z'], 'universal_h_m': 'P4/mmm(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2c (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x,-z+1/2', '-x+1/2,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'y,x,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'I4/mcm(a-1/4,b-1/4,c+1/4)'}, {'hall': '-I 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-x,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y,-z+1/2', '-y,x,-z+1/2', 'y,x,z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', '-y+1/2,-x,-z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y,-z', '-y+1/2,x,-z', 'y+1/2,x,z', '-x+1/2,y,z', '-y+1/2,-x,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y+1/2,-z', '-y,x+1/2,-z', 'y,x+1/2,z', '-x,y+1/2,z', '-y,-x+1/2,z', 'x,-y+1/2,z'], 'universal_h_m': 'I4/mcm(a+b,-a+b,c+1/4)'}, {'hall': '-P 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z-1/4)', 'hermann_mauguin': 'P4/mcc', 'hermann_mauguin_u': 'P4/mcc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 124, 'point_group': '4/mmm', 'schoenflies': 'D4h^2', 'short_h_m': 'P4/mcc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-x,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y,-z+1/2', '-y,x,-z+1/2', 'y,x,z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P4/mcc(a+b,-a+b,c+1/4)'}, {'hall': '-I 4 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-y,-x,-z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x,-z', 'x,y,-z', '-y,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y,z+1/2', '-y,-x,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', 'y,x,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', 'y,x,z+1/2', '-x,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-y+1/2,-x,-z', 'x+1/2,-y+1/2,-z', 'y,x+1/2,-z', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'y,x+1/2,z', '-x,y,z', '-y+1/2,-x,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-y,-x+1/2,-z', 'x,-y,-z', 'y+1/2,x,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x,-z+1/2', 'y+1/2,x,z', '-x+1/2,y+1/2,z', '-y,-x+1/2,z', 'x,-y,z'], 'universal_h_m': 'I4/mcm(a+b+1/2,-a+b,c)'}, {'hall': '-P 4 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P4/mcc', 'hermann_mauguin_u': 'P4/mcc', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 124, 'point_group': '4/mmm', 'schoenflies': 'D4h^2', 'short_h_m': 'P4/mcc', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y,-z', '-y+1/2,x,-z', 'y,x,z+1/2', '-x+1/2,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-y,x+1/2,z', '-x,-y,z', 'y+1/2,-x,z', '-y,-x,-z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P4/mcc(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2 (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x,-z+1/2', '-x+1/2,y,z', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z', 'y,x,z', 'x+1/2,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-y,-x,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'I4/mmm(a-1/4,b-1/4,c+1/4)'}, {'hall': '-I 4 2 (x+1/2,y,z+1/4)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'I4/mmm(a+1/2,b,c-1/4)'}, {'hall': '-I 4 2c (x+1/2,y,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x,-y,-z', 'y+1/2,x+1/2,-z', '-x,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z+1/2', 'y+1/2,x+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z', 'x+1/2,-y+1/2,z', 'y,x,z'], 'universal_h_m': 'I4/mcm(a+1/2,b,c+1/4)'}, {'hall': '-P 4c 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P42/mcm', 'hermann_mauguin_u': 'P4_2/mcm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'y,x,z+1/2'], 'number': 132, 'point_group': '4/mmm', 'schoenflies': 'D4h^10', 'short_h_m': 'P4_2/mcm', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-y,-x,-z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', 'y,x,z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P42/mcm(a+b,-a+b,c)'}, {'hall': '-I 4 2 (x+1/2,y,z)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'y,x,z+1/2'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x,-y,-z', 'y+1/2,x+1/2,-z', '-x,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y,-z', '-y+1/2,x+1/2,-z', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'I4/mmm(a+1/2,b,c)'}, {'hall': '-P 4c 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P42/mmc', 'hermann_mauguin_u': 'P4_2/mmc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'y,x,z'], 'number': 131, 'point_group': '4/mmm', 'schoenflies': 'D4h^9', 'short_h_m': 'P4_2/mmc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-y,-x,-z', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', 'y,x,z', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z+1/2', 'y+1/2,x+1/2,z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P42/mmc(a+b,-a+b,c)'}, {'hall': '-I 4 2c (x+1/2,y,z)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'y,x,z'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y,-z', '-y+1/2,x+1/2,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z+1/2', 'y+1/2,x+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z+1/2', '-x+1/2,y+1/2,z', '-y,-x,z', 'x+1/2,-y+1/2,z', 'y,x,z'], 'universal_h_m': 'I4/mcm(a+1/2,b,c)'}, {'hall': '-I 4 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z', 'y,x,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-y,-x,-z', 'x,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y,z+1/2', '-y,-x,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y,-z', 'y,x,-z', '-x,y+1/2,-z', '-x,-y,-z+1/2', 'y,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x,-z+1/2', 'y,x,z+1/2', '-x,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-y+1/2,-x,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y,-z', '-y+1/2,x+1/2,-z', 'y,x+1/2,z', '-x,y,z', '-y+1/2,-x,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y+1/2,-z', '-y,x,-z', 'y+1/2,x,z', '-x+1/2,y+1/2,z', '-y,-x+1/2,z', 'x,-y,z'], 'universal_h_m': 'I4/mcm(a+b+1/2,-a+b,c+1/4)'}, {'hall': '-P 4c 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z-1/4)', 'hermann_mauguin': 'P42/mcm', 'hermann_mauguin_u': 'P4_2/mcm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z', 'y,x,z+1/2'], 'number': 132, 'point_group': '4/mmm', 'schoenflies': 'D4h^10', 'short_h_m': 'P4_2/mcm', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-y,-x,-z', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-x,-y,-z+1/2', 'y,-x,-z', 'x,y,-z+1/2', '-y,x,-z', 'y,x,z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P42/mcm(a+b,-a+b,c+1/4)'}, {'hall': '-P 4c 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P42/mcm', 'hermann_mauguin_u': 'P4_2/mcm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', '-x,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y,z', 'y+1/2,x+1/2,z+1/2'], 'number': 132, 'point_group': '4/mmm', 'schoenflies': 'D4h^10', 'short_h_m': 'P4_2/mcm', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z+1/2', 'x,y,-z', '-y+1/2,x,-z+1/2', 'y,x,z+1/2', '-x+1/2,y,z', '-y+1/2,-x+1/2,z+1/2', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-y,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x,z+1/2', '-y,-x,-z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y,z'], 'universal_h_m': 'P42/mcm(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2c (x-1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', '-x,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y,z', 'y+1/2,x+1/2,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', 'x,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-y,-x,z+1/2', 'x,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x,z+1/2', '-x,-y,z+1/2', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z+1/2', 'y,x,-z+1/2', '-x,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', '-x,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y,z', 'y,x,z'], 'universal_h_m': 'I4/mcm(a+1/4,b-1/4,c+1/4)'}, {'hall': '-I 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z+1/4)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-y,-x,-z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', 'y+1/2,x+1/2,z', '-x+1/2,y,z', '-y,-x,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', 'y,x,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z+1/2', 'y,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x,-z+1/2', 'y,x,z', '-x,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y,z', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-y+1/2,-x,-z', 'x+1/2,-y+1/2,-z', 'y,x+1/2,-z', '-x,y,-z', '-x,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y,-z', '-y+1/2,x+1/2,-z', 'y,x+1/2,z+1/2', '-x,y,z+1/2', '-y+1/2,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-y,-x+1/2,-z', 'x,-y,-z', 'y+1/2,x,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y+1/2,-z', '-y,x,-z', 'y+1/2,x,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'I4/mmm(a+b+1/2,-a+b,c-1/4)'}, {'hall': '-P 4c 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z+1/4)', 'hermann_mauguin': 'P42/mmc', 'hermann_mauguin_u': 'P4_2/mmc', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'number': 131, 'point_group': '4/mmm', 'schoenflies': 'D4h^9', 'short_h_m': 'P4_2/mmc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-y,-x,-z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-x,-y,-z+1/2', 'y,-x,-z', 'x,y,-z+1/2', '-y,x,-z', 'y,x,z', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P42/mmc(a+b,-a+b,c-1/4)'}, {'hall': '-P 4c 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P42/mmc', 'hermann_mauguin_u': 'P4_2/mmc', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z'], 'number': 131, 'point_group': '4/mmm', 'schoenflies': 'D4h^9', 'short_h_m': 'P4_2/mmc', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z+1/2', 'x,y,-z', '-y+1/2,x,-z+1/2', 'y,x,z', '-x+1/2,y,z+1/2', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-y,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x,z+1/2', '-y,-x,-z', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', 'y+1/2,x+1/2,z', '-x,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P42/mmc(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2 (x-1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', '-x+1/2,y,z', '-y,-x,z', 'x,-y+1/2,z', 'y+1/2,x+1/2,z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x,z+1/2', '-x,-y,z+1/2', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z', 'y,x,-z', '-x,y+1/2,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', '-x,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y,z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'I4/mmm(a+1/4,b-1/4,c+1/4)'}, {'hall': '-P 6 (1/2*x,1/2*y,1/2*z)', 'hermann_mauguin': 'P6/m', 'hermann_mauguin_u': 'P6/m', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z'], 'number': 175, 'point_group': '6/m', 'schoenflies': 'C6h^1', 'short_h_m': 'P6/m', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z', 'x,y,z+1/2', 'x-y,x,z+1/2', '-y,x-y,z+1/2', '-x,-y,z+1/2', '-x+y,-x,z+1/2', 'y,-x+y,z+1/2', '-x,-y,-z+1/2', '-x+y,-x,-z+1/2', 'y,-x+y,-z+1/2', 'x,y,-z+1/2', 'x-y,x,-z+1/2', '-y,x-y,-z+1/2', 'x+1/2,y,z+1/2', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z+1/2', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z+1/2', 'y+1/2,-x+y,z+1/2', '-x+1/2,-y,-z+1/2', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z+1/2', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z+1/2', '-y+1/2,x-y,-z+1/2', 'x,y+1/2,z+1/2', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z+1/2', 'y,-x+y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z+1/2', '-y,x-y+1/2,-z+1/2', 'x+1/2,y+1/2,z+1/2', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z+1/2', 'y+1/2,-x+y+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z+1/2', '-y+1/2,x-y+1/2,-z+1/2'], 'universal_h_m': 'P6/m(2*a,2*b,2*c)'}, {'hall': '-P 6 (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P6/m', 'hermann_mauguin_u': 'P6/m', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z'], 'number': 175, 'point_group': '6/m', 'schoenflies': 'C6h^1', 'short_h_m': 'P6/m', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z'], 'universal_h_m': 'P6/m(2*a,2*b,c)'}, {'hall': '-P 6c (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P63/m', 'hermann_mauguin_u': 'P6_3/m', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2'], 'number': 176, 'point_group': '6/m', 'schoenflies': 'C6h^2', 'short_h_m': 'P6_3/m', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'x+1/2,y,z', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z+1/2', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z+1/2', 'x,y+1/2,z', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z+1/2', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z+1/2', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z+1/2'], 'universal_h_m': 'P63/m(2*a,2*b,c)'}, {'hall': '-P 6 2 (1/2*x,1/2*y,1/2*z)', 'hermann_mauguin': 'P6/mmm', 'hermann_mauguin_u': 'P6/mmm', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'number': 191, 'point_group': '6/mmm', 'schoenflies': 'D6h^1', 'short_h_m': 'P6/mmm', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-y+1/2,-x,-z', 'x-y+1/2,-y,-z', 'x+1/2,x-y,-z', 'y+1/2,x,-z', '-x+y+1/2,y,-z', '-x+1/2,-x+y,-z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'y+1/2,x,z', '-x+y+1/2,y,z', '-x+1/2,-x+y,z', '-y+1/2,-x,z', 'x-y+1/2,-y,z', 'x+1/2,x-y,z', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-y,-x+1/2,-z', 'x-y,-y+1/2,-z', 'x,x-y+1/2,-z', 'y,x+1/2,-z', '-x+y,y+1/2,-z', '-x,-x+y+1/2,-z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'y,x+1/2,z', '-x+y,y+1/2,z', '-x,-x+y+1/2,z', '-y,-x+1/2,z', 'x-y,-y+1/2,z', 'x,x-y+1/2,z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,-z', 'x-y+1/2,-y+1/2,-z', 'x+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+y+1/2,y+1/2,-z', '-x+1/2,-x+y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,z', '-x+y+1/2,y+1/2,z', '-x+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,z', 'x-y+1/2,-y+1/2,z', 'x+1/2,x-y+1/2,z', 'x,y,z+1/2', 'x-y,x,z+1/2', '-y,x-y,z+1/2', '-x,-y,z+1/2', '-x+y,-x,z+1/2', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z+1/2', '-x+y,-x,-z+1/2', 'y,-x+y,-z+1/2', 'x,y,-z+1/2', 'x-y,x,-z+1/2', '-y,x-y,-z+1/2', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2', 'x+1/2,y,z+1/2', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z+1/2', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z+1/2', 'y+1/2,-x+y,z+1/2', '-y+1/2,-x,-z+1/2', 'x-y+1/2,-y,-z+1/2', 'x+1/2,x-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+y+1/2,y,-z+1/2', '-x+1/2,-x+y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z+1/2', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z+1/2', '-y+1/2,x-y,-z+1/2', 'y+1/2,x,z+1/2', '-x+y+1/2,y,z+1/2', '-x+1/2,-x+y,z+1/2', '-y+1/2,-x,z+1/2', 'x-y+1/2,-y,z+1/2', 'x+1/2,x-y,z+1/2', 'x,y+1/2,z+1/2', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z+1/2', 'y,-x+y+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x-y,-y+1/2,-z+1/2', 'x,x-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x+y,y+1/2,-z+1/2', '-x,-x+y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z+1/2', '-y,x-y+1/2,-z+1/2', 'y,x+1/2,z+1/2', '-x+y,y+1/2,z+1/2', '-x,-x+y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x-y,-y+1/2,z+1/2', 'x,x-y+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z+1/2', 'y+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x-y+1/2,-y+1/2,-z+1/2', 'x+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+y+1/2,y+1/2,-z+1/2', '-x+1/2,-x+y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z+1/2', '-y+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+y+1/2,y+1/2,z+1/2', '-x+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x-y+1/2,-y+1/2,z+1/2', 'x+1/2,x-y+1/2,z+1/2'], 'universal_h_m': 'P6/mmm(2*a,2*b,2*c)'}, {'hall': '-P 6 2 (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P6/mmm', 'hermann_mauguin_u': 'P6/mmm', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'number': 191, 'point_group': '6/mmm', 'schoenflies': 'D6h^1', 'short_h_m': 'P6/mmm', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-y+1/2,-x,-z', 'x-y+1/2,-y,-z', 'x+1/2,x-y,-z', 'y+1/2,x,-z', '-x+y+1/2,y,-z', '-x+1/2,-x+y,-z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'y+1/2,x,z', '-x+y+1/2,y,z', '-x+1/2,-x+y,z', '-y+1/2,-x,z', 'x-y+1/2,-y,z', 'x+1/2,x-y,z', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-y,-x+1/2,-z', 'x-y,-y+1/2,-z', 'x,x-y+1/2,-z', 'y,x+1/2,-z', '-x+y,y+1/2,-z', '-x,-x+y+1/2,-z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'y,x+1/2,z', '-x+y,y+1/2,z', '-x,-x+y+1/2,z', '-y,-x+1/2,z', 'x-y,-y+1/2,z', 'x,x-y+1/2,z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,-z', 'x-y+1/2,-y+1/2,-z', 'x+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+y+1/2,y+1/2,-z', '-x+1/2,-x+y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,z', '-x+y+1/2,y+1/2,z', '-x+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,z', 'x-y+1/2,-y+1/2,z', 'x+1/2,x-y+1/2,z'], 'universal_h_m': 'P6/mmm(2*a,2*b,c)'}, {'hall': '-P 6 2c (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P6/mcc', 'hermann_mauguin_u': 'P6/mcc', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2'], 'number': 192, 'point_group': '6/mmm', 'schoenflies': 'D6h^2', 'short_h_m': 'P6/mcc', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-y+1/2,-x,-z+1/2', 'x-y+1/2,-y,-z+1/2', 'x+1/2,x-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+y+1/2,y,-z+1/2', '-x+1/2,-x+y,-z+1/2', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'y+1/2,x,z+1/2', '-x+y+1/2,y,z+1/2', '-x+1/2,-x+y,z+1/2', '-y+1/2,-x,z+1/2', 'x-y+1/2,-y,z+1/2', 'x+1/2,x-y,z+1/2', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-y,-x+1/2,-z+1/2', 'x-y,-y+1/2,-z+1/2', 'x,x-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x+y,y+1/2,-z+1/2', '-x,-x+y+1/2,-z+1/2', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'y,x+1/2,z+1/2', '-x+y,y+1/2,z+1/2', '-x,-x+y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x-y,-y+1/2,z+1/2', 'x,x-y+1/2,z+1/2', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x-y+1/2,-y+1/2,-z+1/2', 'x+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+y+1/2,y+1/2,-z+1/2', '-x+1/2,-x+y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+y+1/2,y+1/2,z+1/2', '-x+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x-y+1/2,-y+1/2,z+1/2', 'x+1/2,x-y+1/2,z+1/2'], 'universal_h_m': 'P6/mcc(2*a,2*b,c)'}, {'hall': '-P 6c 2 (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P63/mcm', 'hermann_mauguin_u': 'P6_3/mcm', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z', 'x-y,-y,-z+1/2', 'x,x-y,-z', 'y,x,-z+1/2', '-x+y,y,-z', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'y,x,z', '-x+y,y,z+1/2', '-x,-x+y,z', '-y,-x,z+1/2', 'x-y,-y,z', 'x,x-y,z+1/2'], 'number': 193, 'point_group': '6/mmm', 'schoenflies': 'D6h^3', 'short_h_m': 'P6_3/mcm', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z', 'x-y,-y,-z+1/2', 'x,x-y,-z', 'y,x,-z+1/2', '-x+y,y,-z', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'y,x,z', '-x+y,y,z+1/2', '-x,-x+y,z', '-y,-x,z+1/2', 'x-y,-y,z', 'x,x-y,z+1/2', 'x+1/2,y,z', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z+1/2', '-y+1/2,-x,-z', 'x-y+1/2,-y,-z+1/2', 'x+1/2,x-y,-z', 'y+1/2,x,-z+1/2', '-x+y+1/2,y,-z', '-x+1/2,-x+y,-z+1/2', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z+1/2', 'y+1/2,x,z', '-x+y+1/2,y,z+1/2', '-x+1/2,-x+y,z', '-y+1/2,-x,z+1/2', 'x-y+1/2,-y,z', 'x+1/2,x-y,z+1/2', 'x,y+1/2,z', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z+1/2', '-y,-x+1/2,-z', 'x-y,-y+1/2,-z+1/2', 'x,x-y+1/2,-z', 'y,x+1/2,-z+1/2', '-x+y,y+1/2,-z', '-x,-x+y+1/2,-z+1/2', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z+1/2', 'y,x+1/2,z', '-x+y,y+1/2,z+1/2', '-x,-x+y+1/2,z', '-y,-x+1/2,z+1/2', 'x-y,-y+1/2,z', 'x,x-y+1/2,z+1/2', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,-z', 'x-y+1/2,-y+1/2,-z+1/2', 'x+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+y+1/2,y+1/2,-z', '-x+1/2,-x+y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,z', '-x+y+1/2,y+1/2,z+1/2', '-x+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x-y+1/2,-y+1/2,z', 'x+1/2,x-y+1/2,z+1/2'], 'universal_h_m': 'P63/mcm(2*a,2*b,c)'}, {'hall': '-P 6c 2c (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P63/mmc', 'hermann_mauguin_u': 'P6_3/mmc', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'y,x,z+1/2', '-x+y,y,z', '-x,-x+y,z+1/2', '-y,-x,z', 'x-y,-y,z+1/2', 'x,x-y,z'], 'number': 194, 'point_group': '6/mmm', 'schoenflies': 'D6h^4', 'short_h_m': 'P6_3/mmc', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'y,x,z+1/2', '-x+y,y,z', '-x,-x+y,z+1/2', '-y,-x,z', 'x-y,-y,z+1/2', 'x,x-y,z', 'x+1/2,y,z', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z+1/2', '-y+1/2,-x,-z+1/2', 'x-y+1/2,-y,-z', 'x+1/2,x-y,-z+1/2', 'y+1/2,x,-z', '-x+y+1/2,y,-z+1/2', '-x+1/2,-x+y,-z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z+1/2', 'y+1/2,x,z+1/2', '-x+y+1/2,y,z', '-x+1/2,-x+y,z+1/2', '-y+1/2,-x,z', 'x-y+1/2,-y,z+1/2', 'x+1/2,x-y,z', 'x,y+1/2,z', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x-y,-y+1/2,-z', 'x,x-y+1/2,-z+1/2', 'y,x+1/2,-z', '-x+y,y+1/2,-z+1/2', '-x,-x+y+1/2,-z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z+1/2', 'y,x+1/2,z+1/2', '-x+y,y+1/2,z', '-x,-x+y+1/2,z+1/2', '-y,-x+1/2,z', 'x-y,-y+1/2,z+1/2', 'x,x-y+1/2,z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x-y+1/2,-y+1/2,-z', 'x+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+y+1/2,y+1/2,-z+1/2', '-x+1/2,-x+y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+y+1/2,y+1/2,z', '-x+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,z', 'x-y+1/2,-y+1/2,z+1/2', 'x+1/2,x-y+1/2,z'], 'universal_h_m': 'P63/mmc(2*a,2*b,c)'}, {'hall': '-F 2 2 3 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Fm-3', 'hermann_mauguin_u': 'Fm-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2'], 'number': 202, 'point_group': 'm-3', 'schoenflies': 'Th^3', 'short_h_m': 'Fm-3', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', '-z+1/2,-x+1/2,-y+1/2', 'z,x,-y+1/2', '-z+1/2,x,y', 'z,-x+1/2,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z,x', 'y,-z+1/2,x', 'y,z,-x+1/2', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z', 'z,x+1/2,y+1/2', '-z+1/2,-x,y+1/2', 'z,-x,-y', '-z+1/2,x+1/2,-y', 'y,z+1/2,x+1/2', 'y,-z,-x', '-y+1/2,z+1/2,-x', '-y+1/2,-z,x+1/2', '-x+1/2,-y,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', '-z+1/2,-x,-y', 'z,x+1/2,-y', '-z+1/2,x+1/2,y+1/2', 'z,-x,y+1/2', '-y+1/2,-z,-x', '-y+1/2,z+1/2,x+1/2', 'y,-z,x+1/2', 'y,z+1/2,-x', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y,-z', 'z+1/2,x,y+1/2', '-z,-x+1/2,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x,-y', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/2,-x', '-y,z,-x', '-y,-z+1/2,x+1/2', '-x,-y+1/2,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z,-x+1/2,-y', 'z+1/2,x,-y', '-z,x,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y,-z+1/2,-x', '-y,z,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z,-x', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z+1/2,x+1/2,y', '-z,-x,y', 'z+1/2,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y+1/2,z+1/2,x', 'y+1/2,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y,-z,x', '-x,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z', '-z,-x,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z,x+1/2,y', 'z+1/2,-x,y', '-y,-z,-x+1/2', '-y,z+1/2,x', 'y+1/2,-z,x', 'y+1/2,z+1/2,-x+1/2'], 'universal_h_m': 'Fm-3(a-1/4,b-1/4,c-1/4)'}, {'hall': '-I 2 2 3 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Im-3', 'hermann_mauguin_u': 'Im-3', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2', '-z,-x,-y', 'z+1/2,x+1/2,-y', '-z,x+1/2,y+1/2', 'z+1/2,-x,y+1/2', '-y,-z,-x', '-y,z+1/2,x+1/2', 'y+1/2,-z,x+1/2', 'y+1/2,z+1/2,-x'], 'number': 204, 'point_group': 'm-3', 'schoenflies': 'Th^5', 'short_h_m': 'Im-3', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', '-z+1/2,-x+1/2,-y+1/2', 'z,x,-y+1/2', '-z+1/2,x,y', 'z,-x+1/2,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z,x', 'y,-z+1/2,x', 'y,z,-x+1/2', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z', 'z+1/2,x+1/2,y+1/2', '-z,-x,y+1/2', 'z+1/2,-x,-y', '-z,x+1/2,-y', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z,-x', '-y,z+1/2,-x', '-y,-z,x+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2', '-z,-x,-y', 'z+1/2,x+1/2,-y', '-z,x+1/2,y+1/2', 'z+1/2,-x,y+1/2', '-y,-z,-x', '-y,z+1/2,x+1/2', 'y+1/2,-z,x+1/2', 'y+1/2,z+1/2,-x'], 'universal_h_m': 'Im-3(a-1/4,b-1/4,c-1/4)'}, {'hall': '-F 4a 2 3 (x-1/4,y-1/4,z-1/4)', 'hermann_mauguin': 'Fm-3c', 'hermann_mauguin_u': 'Fm-3c', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'number': 226, 'point_group': 'm-3m', 'schoenflies': 'Oh^6', 'short_h_m': 'Fm-3c', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y+1/2,-z+1/2', 'y+1/2,x,-z+1/2', '-x,y+1/2,-z+1/2', '-y+1/2,-x,-z+1/2', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x+1/2,-y+1/2', 'x+1/2,z,-y+1/2', '-z,x+1/2,-y+1/2', '-x+1/2,-z,-y+1/2', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x+1/2', '-z,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y,z', '-y,-x+1/2,z', 'x+1/2,-y,z', 'y,x+1/2,z', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x,y', '-x,-z+1/2,y', 'z+1/2,-x,y', 'x,z+1/2,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y,x', 'y,z,-x+1/2', '-z+1/2,y,-x', 'z+1/2,-y,-x', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z', '-x,y,-z', '-y+1/2,-x+1/2,-z', 'z,x+1/2,y+1/2', '-x,z+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'x,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y', '-z,x,-y', '-x+1/2,-z+1/2,-y', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', 'z,y+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-z,-y,-x', '-y+1/2,-z,x+1/2', 'z,-y,x', '-z,y,x', '-x+1/2,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y,-z', '-y+1/2,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y,x,z+1/2', '-z+1/2,-x,-y', 'x+1/2,-z,-y', 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'y+1/2,z,-x', '-z,y,-x+1/2', 'z,-y,-x+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y,-z+1/2', 'y,x+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-y,-x+1/2,-z+1/2', 'z+1/2,x+1/2,y', '-x+1/2,z+1/2,y', '-z+1/2,-x+1/2,y', 'x+1/2,-z+1/2,y', 'z+1/2,-x,-y+1/2', 'x,z+1/2,-y+1/2', '-z+1/2,x,-y+1/2', '-x,-z+1/2,-y+1/2', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', 'z+1/2,y+1/2,-x', '-y+1/2,z+1/2,-x', '-z+1/2,-y,-x+1/2', '-y,-z,x', 'z+1/2,-y,x+1/2', '-z+1/2,y,x+1/2', '-x,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y,-z+1/2', '-y,x,-z+1/2', '-x,y+1/2,z', '-y+1/2,-x,z', 'x,-y+1/2,z', 'y+1/2,x,z', '-z,-x,-y+1/2', 'x,-z,-y+1/2', 'z,x,-y+1/2', '-x,z,-y+1/2', '-z,x+1/2,y', '-x+1/2,-z,y', 'z,-x+1/2,y', 'x+1/2,z,y', '-y,-z,-x+1/2', '-y,z,x+1/2', '-z,-y,x+1/2', 'y,-z,x+1/2', 'z,y+1/2,x', 'y+1/2,z+1/2,-x+1/2', '-z,y+1/2,-x', 'z,-y+1/2,-x'], 'universal_h_m': 'Fm-3c(a+1/4,b+1/4,c+1/4)'}, {'hall': '-I 4 2 3 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Im-3m', 'hermann_mauguin_u': 'Im-3m', 'ncsym': ['x,y,z', 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'z+1/2,y+1/2,-x', '-y,z+1/2,-x', '-z,-y,-x', '-y,-z,x+1/2', 'z+1/2,-y,x+1/2', '-z,y+1/2,x+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z,-x,-y', 'x+1/2,-z,-y', 'z+1/2,x+1/2,-y', '-x,z+1/2,-y', '-z,x+1/2,y+1/2', '-x,-z,y+1/2', 'z+1/2,-x,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y,-z,-x', '-y,z+1/2,x+1/2', '-z,-y,x+1/2', 'y+1/2,-z,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x', '-z,y+1/2,-x', 'z+1/2,-y,-x'], 'universal_h_m': 'Im-3m(a-1/4,b-1/4,c-1/4)'}, {'hall': '-F 4 2 3 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Fm-3m', 'hermann_mauguin_u': 'Fm-3m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 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'-y+1/2,x,-z+1/2', '-x+1/2,y,z', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z', 'y,x,z', '-z+1/2,-x+1/2,-y+1/2', 'x,-z+1/2,-y+1/2', 'z,x,-y+1/2', '-x+1/2,z,-y+1/2', '-z+1/2,x,y', '-x+1/2,-z+1/2,y', 'z,-x+1/2,y', 'x,z,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z,x', '-z+1/2,-y+1/2,x', 'y,-z+1/2,x', 'z,y,x', 'y,z,-x+1/2', '-z+1/2,y,-x+1/2', 'z,-y+1/2,-x+1/2', 'x,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'y,-x,z+1/2', 'x,-y,-z', 'y,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x,-z', 'z,x+1/2,y+1/2', '-x+1/2,z+1/2,y+1/2', '-z+1/2,-x,y+1/2', 'x,-z,y+1/2', 'z,-x,-y', 'x,z+1/2,-y', '-z+1/2,x+1/2,-y', '-x+1/2,-z,-y', 'y,z+1/2,x+1/2', 'y,-z,-x', 'z,y+1/2,-x', '-y+1/2,z+1/2,-x', '-z+1/2,-y,-x', '-y+1/2,-z,x+1/2', 'z,-y,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y,-z', 'y,-x,-z', 'x,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x,z+1/2', 'x,-y,z+1/2', 'y,x+1/2,z+1/2', '-z+1/2,-x,-y', 'x,-z,-y', 'z,x+1/2,-y', '-x+1/2,z+1/2,-y', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z,y+1/2', 'z,-x,y+1/2', 'x,z+1/2,y+1/2', '-y+1/2,-z,-x', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y,x+1/2', 'y,-z,x+1/2', 'z,y+1/2,x+1/2', 'y,z+1/2,-x', '-z+1/2,y+1/2,-x', 'z,-y,-x', 'x+1/2,y,z+1/2', '-y,x,z+1/2', '-x,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x,-z', '-x,y,-z', '-y,-x+1/2,-z', 'z+1/2,x,y+1/2', '-x,z,y+1/2', '-z,-x+1/2,y+1/2', 'x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,-y', 'x+1/2,z,-y', '-z,x,-y', '-x,-z+1/2,-y', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/2,-x', 'z+1/2,y,-x', '-y,z,-x', '-z,-y+1/2,-x', '-y,-z+1/2,x+1/2', 'z+1/2,-y+1/2,x+1/2', '-z,y,x+1/2', '-x,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y,-z', '-y,x,-z', '-x,y,z+1/2', '-y,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x,z+1/2', '-z,-x+1/2,-y', 'x+1/2,-z+1/2,-y', 'z+1/2,x,-y', '-x,z,-y', '-z,x,y+1/2', '-x,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z,y+1/2', '-y,-z+1/2,-x', '-y,z,x+1/2', '-z,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y,x+1/2', 'y+1/2,z,-x', '-z,y,-x', 'z+1/2,-y+1/2,-x', 'x+1/2,y+1/2,z', '-y,x+1/2,z', '-x,-y,z', 'y+1/2,-x,z', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x,-z+1/2', 'z+1/2,x+1/2,y', '-x,z+1/2,y', '-z,-x,y', 'x+1/2,-z,y', 'z+1/2,-x,-y+1/2', 'x+1/2,z+1/2,-y+1/2', '-z,x+1/2,-y+1/2', '-x,-z,-y+1/2', 'y+1/2,z+1/2,x', 'y+1/2,-z,-x+1/2', 'z+1/2,y+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-z,-y,-x+1/2', '-y,-z,x', 'z+1/2,-y,x', '-z,y+1/2,x', '-x,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z', '-z,-x,-y+1/2', 'x+1/2,-z,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x,z+1/2,-y+1/2', '-z,x+1/2,y', '-x,-z,y', 'z+1/2,-x,y', 'x+1/2,z+1/2,y', '-y,-z,-x+1/2', '-y,z+1/2,x', '-z,-y,x', 'y+1/2,-z,x', 'z+1/2,y+1/2,x', 'y+1/2,z+1/2,-x+1/2', '-z,y+1/2,-x+1/2', 'z+1/2,-y,-x+1/2'], 'universal_h_m': 'Fm-3m(a-1/4,b-1/4,c-1/4)'}, {'hall': ' P 4 -2ab (x,y,1/2*z)', 'hermann_mauguin': 'P4bm', 'hermann_mauguin_u': 'P4bm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z', 'x,y,z+1/2', '-y,x,z+1/2', '-x,-y,z+1/2', 'y,-x,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 100, 'point_group': '4mm', 'schoenflies': 'C4v^2', 'short_h_m': 'P4bm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z', 'x,y,z+1/2', '-y,x,z+1/2', '-x,-y,z+1/2', 'y,-x,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P4bm(a,b,2*c)'}, {'hall': ' C -2yc (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'C1c1', 'hermann_mauguin_u': 'C1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cc', 'symops': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,z', 'x+1/4,y+1/2,z+3/4', 'x+1/4,-y+1/2,z+1/4', 'x+3/4,y+1/2,z+1/4', 'x+3/4,-y+1/2,z+3/4'], 'universal_h_m': 'C1c1(2*a+c,b,c)'}, {'hall': ' P 2c -2 (1/2*x,y,z)', 'hermann_mauguin': 'Pmc21', 'hermann_mauguin_u': 'Pmc2_1', 'ncsym': ['x,y,z', '-x,y,z', 'x,-y,z+1/2', '-x,-y,z+1/2'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pmc2_1', 'symops': ['x,y,z', '-x,y,z', 'x,-y,z+1/2', '-x,-y,z+1/2', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,-y,z+1/2', '-x+1/2,-y,z+1/2'], 'universal_h_m': 'Pmc21(2*a,b,c)'}, {'hall': ' C 2 -2 (1/2*z,x,y)', 'hermann_mauguin': 'Cmm2', 'hermann_mauguin_u': 'Cmm2', 'ncsym': ['x,y,z', 'x,-y,z', 'x,y,-z', 'x,-y,-z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Cmm2', 'symops': ['x,y,z', 'x,-y,z', 'x,y,-z', 'x,-y,-z', 'x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2'], 'universal_h_m': 'Cmm2(2*c,a,b)'}, {'hall': '-P 2ybc (-1/4*x+1/2*z,1/2*x,y)', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', '-x+1/4,-y,z+1/2', '-x,-y,-z', 'x-1/4,y,-z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', '-x+1/4,-y,z+1/2', '-x,-y,-z', 'x-1/4,y,-z-1/2', 'x+3/4,y+1/2,z', '-x+1,-y+1/2,z+1/2', '-x+3/4,-y+1/2,-z', 'x+1/2,y+1/2,-z-1/2', 'x+1/4,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/4,-y+1/2,-z', 'x,y+1/2,-z-1/2', 'x+1/2,y,z', '-x+3/4,-y,z+1/2', '-x+1/2,-y,-z', 'x+1/4,y,-z-1/2'], 'universal_h_m': 'P121/c1(2*c,2*a+c,b)'}, {'hall': '-P 2a 2a (1/2*y,z,x)', 'hermann_mauguin': 'Pmma', 'hermann_mauguin_u': 'Pmma', 'ncsym': ['x,y,z', '-x,y,z', 'x,y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,-z', '-x,-y,z-1/2', 'x,-y,z-1/2'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmma', 'symops': ['x,y,z', '-x,y,z', 'x,y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,-z', '-x,-y,z-1/2', 'x,-y,z-1/2', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z', 'x+1/2,-y,-z', '-x+1/2,-y,z-1/2', 'x+1/2,-y,z-1/2'], 'universal_h_m': 'Pmma(2*b,c,a)'}, {'hall': '-P 2a 2a (1/2*y,z+1/3,x-1/4)', 'hermann_mauguin': 'Pmma', 'hermann_mauguin_u': 'Pmma', 'ncsym': ['x,y,z', '-x,y,z', 'x,y,-z', '-x,y,-z', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,y,-z', '-x+1/2,y,-z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmma', 'symops': ['x,y,z', '-x,y,z', 'x,y,-z', '-x,y,-z', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,y,-z', '-x+1/2,y,-z', '-x,-y+2/3,-z+1/2', 'x,-y+2/3,-z+1/2', '-x,-y+2/3,z+1/2', 'x,-y+2/3,z+1/2', '-x+1/2,-y+2/3,-z+1/2', 'x+1/2,-y+2/3,-z+1/2', '-x+1/2,-y+2/3,z+1/2', 'x+1/2,-y+2/3,z+1/2'], 'universal_h_m': 'Pmma(2*b+1/4,c,a-1/3)'}, {'hall': '-P 2yc (x,1/2*y,z)', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', 'x,y+1/2,z', '-x,y+1/2,-z+1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', 'x,y+1/2,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y,z+1/2', '-x,-y+1/2,-z', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'P12/c1(a,2*b,c)'}, {'hall': '-P 2 2 (1/2*x,1/2*y,z)', 'hermann_mauguin': 'Pmmm', 'hermann_mauguin_u': 'Pmmm', 'ncsym': ['x,y,z', '-x,y,z', 'x,-y,z', '-x,-y,z', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,-y,z', '-x+1/2,-y,z'], 'number': 47, 'point_group': 'mmm', 'schoenflies': 'D2h^1', 'short_h_m': 'Pmmm', 'symops': ['x,y,z', '-x,y,z', 'x,-y,z', '-x,-y,z', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,-y,z', '-x+1/2,-y,z', 'x,y+1/2,z', '-x,y+1/2,z', 'x,-y+1/2,z', '-x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x,-y,-z', '-x,y,-z', 'x,y,-z', '-x+1/2,-y,-z', 'x+1/2,-y,-z', '-x+1/2,y,-z', 'x+1/2,y,-z', '-x,-y+1/2,-z', 'x,-y+1/2,-z', '-x,y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Pmmm(2*a,2*b,c)'}, {'hall': ' P 2yb (x+1/4,y,z)', 'hermann_mauguin': 'P1211', 'hermann_mauguin_u': 'P12_11', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'P1211(a-1/4,b,c)'}, {'hall': '-P 2ac 2n (z,x,y+1/4)', 'hermann_mauguin': 'Pnma', 'hermann_mauguin_u': 'Pnma', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y,-z', '-x+1/2,y+1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pnma', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'Pnma(c,a-1/4,b)'}][source]
                                                                                    -abbrev_sg_mapping = {'C2': 'C121', 'C2/c': 'C12/c1', 'C2/m': 'C12/m1', 'Cc': 'C1c1', 'Cm': 'C1m1', 'P2': 'P121', 'P2/c': 'P12/c1', 'P2/m': 'P12/m1', 'P2_1': 'P12_11', 'P2_1/c': 'P12_1/c1', 'P2_1/m': 'P12_1/m1', 'Pc': 'P1c1', 'Pm': 'P1m1'}[source]
                                                                                    +abbrev_sg_mapping = {'C2': 'C121', 'C2/c': 'C12/c1', 'C2/m': 'C12/m1', 'Cc': 'C1c1', 'Cm': 'C1m1', 'P2': 'P121', 'P2/c': 'P12/c1', 'P2/m': 'P12/m1', 'P2_1': 'P12_11', 'P2_1/c': 'P12_1/c1', 'P2_1/m': 'P12_1/m1', 'Pc': 'P1c1', 'Pm': 'P1m1'}[source]
                                                                                    -property crystal_system: CrystalSystem[source]
                                                                                    +property crystal_system: CrystalSystem[source]

                                                                                    Returns: str: Crystal system of the space group, e.g. cubic, hexagonal, etc.

                                                                                    -classmethod from_int_number(int_number: int, hexagonal: bool = True) → Self[source]
                                                                                    +classmethod from_int_number(int_number: int, hexagonal: bool = True) → Self[source]

                                                                                    Obtains a SpaceGroup from its international number.

                                                                                    Parameters:
                                                                                    @@ -1335,17 +1335,17 @@

                                                                                    Submodules
                                                                                    -full_sg_mapping: ClassVar[dict[str, str]] = {'Aea2': 'Aea2', 'Aem2': 'Aem2', 'Ama2': 'Ama2', 'Amm2': 'Amm2', 'C12/c1': 'C12/c1', 'C12/m1': 'C12/m1', 'C121': 'C121', 'C1c1': 'C1c1', 'C1m1': 'C1m1', 'C2/c2/c2/e': 'Ccce', 'C2/c2/c2/m': 'Cccm', 'C2/m2/c2_1/e': 'Cmce', 'C2/m2/c2_1/m': 'Cmcm', 'C2/m2/m2/e': 'Cmme', 'C2/m2/m2/m': 'Cmmm', 'C222': 'C222', 'C222_1': 'C222_1', 'Ccc2': 'Ccc2', 'Cmc2_1': 'Cmc2_1', 'Cmm2': 'Cmm2', 'F-43c': 'F-43c', 'F-43m': 'F-43m', 'F2/d-3': 'Fd-3', 'F2/d2/d2/d': 'Fddd', 'F2/m-3': 'Fm-3', 'F2/m2/m2/m': 'Fmmm', 'F222': 'F222', 'F23': 'F23', 'F4/m-32/c': 'Fm-3c', 'F4/m-32/m': 'Fm-3m', 'F432': 'F432', 'F4_1/d-32/c': 'Fd-3c', 'F4_1/d-32/m': 'Fd-3m', 'F4_132': 'F4_132', 'Fdd2': 'Fdd2', 'Fmm2': 'Fmm2', 'I-4': 'I-4', 'I-42d': 'I-42d', 'I-42m': 'I-42m', 'I-43d': 'I-43d', 'I-43m': 'I-43m', 'I-4c2': 'I-4c2', 'I-4m2': 'I-4m2', 'I2/b2/a2/m': 'Ibam', 'I2/m-3': 'Im-3', 'I2/m2/m2/m': 'Immm', 'I222': 'I222', 'I23': 'I23', 'I2_1/a-3': 'Ia-3', 'I2_1/b2_1/c2_1/a': 'Ibca', 'I2_1/m2_1/m2_1/a': 'Imma', 'I2_12_12_1': 'I2_12_12_1', 'I2_13': 'I2_13', 'I4': 'I4', 'I4/m': 'I4/m', 'I4/m-32/m': 'Im-3m', 'I4/m2/c2/m': 'I4/mcm', 'I4/m2/m2/m': 'I4/mmm', 'I422': 'I422', 'I432': 'I432', 'I4_1': 'I4_1', 'I4_1/a': 'I4_1/a', 'I4_1/a-32/d': 'Ia-3d', 'I4_1/a2/c2/d': 'I4_1/acd', 'I4_1/a2/m2/d': 'I4_1/amd', 'I4_122': 'I4_122', 'I4_132': 'I4_132', 'I4_1cd': 'I4_1cd', 'I4_1md': 'I4_1md', 'I4cm': 'I4cm', 'I4mm': 'I4mm', 'Iba2': 'Iba2', 'Ima2': 'Ima2', 'Imm2': 'Imm2', 'P-1': 'P-1', 'P-3': 'P-3', 'P-312/c': 'P-31c', 'P-312/m': 'P-31m', 'P-32/c1': 'P-3c1', 'P-32/m1': 'P-3m1', 'P-4': 'P-4', 'P-42_1c': 'P-42_1c', 'P-42_1m': 'P-42_1m', 'P-42c': 'P-42c', 'P-42m': 'P-42m', 'P-43m': 'P-43m', 'P-43n': 'P-43n', 'P-4b2': 'P-4b2', 'P-4c2': 'P-4c2', 'P-4m2': 'P-4m2', 'P-4n2': 'P-4n2', 'P-6': 'P-6', 'P-62c': 'P-62c', 'P-62m': 'P-62m', 'P-6c2': 'P-6c2', 'P-6m2': 'P-6m2', 'P1': 'P1', 'P12/c1': 'P12/c1', 'P12/m1': 'P12/m1', 'P121': 'P121', 'P12_1/c1': 'P12_1/c1', 'P12_1/m1': 'P12_1/m1', 'P12_11': 'P12_11', 'P1c1': 'P1c1', 'P1m1': 'P1m1', 'P2/b2/a2/n': 'Pban', 'P2/b2_1/c2_1/m': 'Pbcm', 'P2/c2/c2/m': 'Pccm', 'P2/m-3': 'Pm-3', 'P2/m2/m2/m': 'Pmmm', 'P2/m2/n2_1/a': 'Pmna', 'P2/n-3': 'Pn-3', 'P2/n2/n2/n': 'Pnnn', 'P2/n2_1/n2/a': 'Pnna', 'P222': 'P222', 'P222_1': 'P222_1', 'P23': 'P23', 'P2_1/a-3': 'Pa-3', 'P2_1/b2/c2_1/n': 'Pbcn', 'P2_1/b2_1/a2/m': 'Pbam', 'P2_1/b2_1/c2_1/a': 'Pbca', 'P2_1/c2/c2/a': 'Pcca', 'P2_1/c2_1/c2/n': 'Pccn', 'P2_1/m2/m2/a': 'Pmma', 'P2_1/m2_1/m2/n': 'Pmmn', 'P2_1/n2_1/m2_1/a': 'Pnma', 'P2_1/n2_1/n2/m': 'Pnnm', 'P2_12_12': 'P2_12_12', 'P2_12_12_1': 'P2_12_12_1', 'P2_13': 'P2_13', 'P3': 'P3', 'P312': 'P312', 'P31c': 'P31c', 'P31m': 'P31m', 'P321': 'P321', 'P3_1': 'P3_1', 'P3_112': 'P3_112', 'P3_121': 'P3_121', 'P3_2': 'P3_2', 'P3_212': 'P3_212', 'P3_221': 'P3_221', 'P3c1': 'P3c1', 'P3m1': 'P3m1', 'P4': 'P4', 'P4/m': 'P4/m', 'P4/m-32/m': 'Pm-3m', 'P4/m2/c2/c': 'P4/mcc', 'P4/m2/m2/m': 'P4/mmm', 'P4/m2_1/b2/m': 'P4/mbm', 'P4/m2_1/n2/c': 'P4/mnc', 'P4/n': 'P4/n', 'P4/n-32/n': 'Pn-3n', 'P4/n2/b2/m': 'P4/nbm', 'P4/n2/n2/c': 'P4/nnc', 'P4/n2_1/c2/c': 'P4/ncc', 'P4/n2_1/m2/m': 'P4/nmm', 'P422': 'P422', 'P42_12': 'P42_12', 'P432': 'P432', 'P4_1': 'P4_1', 'P4_122': 'P4_122', 'P4_12_12': 'P4_12_12', 'P4_132': 'P4_132', 'P4_2': 'P4_2', 'P4_2/m': 'P4_2/m', 'P4_2/m-32/n': 'Pm-3n', 'P4_2/m2/c2/m': 'P4_2/mcm', 'P4_2/m2/m2/c': 'P4_2/mmc', 'P4_2/m2_1/b2/c': 'P4_2/mbc', 'P4_2/m2_1/n2/m': 'P4_2/mnm', 'P4_2/n': 'P4_2/n', 'P4_2/n-32/m': 'Pn-3m', 'P4_2/n2/b2/c': 'P4_2/nbc', 'P4_2/n2/n2/m': 'P4_2/nnm', 'P4_2/n2_1/c2/m': 'P4_2/ncm', 'P4_2/n2_1/m2/c': 'P4_2/nmc', 'P4_222': 'P4_222', 'P4_22_12': 'P4_22_12', 'P4_232': 'P4_232', 'P4_2bc': 'P4_2bc', 'P4_2cm': 'P4_2cm', 'P4_2mc': 'P4_2mc', 'P4_2nm': 'P4_2nm', 'P4_3': 'P4_3', 'P4_322': 'P4_322', 'P4_32_12': 'P4_32_12', 'P4_332': 'P4_332', 'P4bm': 'P4bm', 'P4cc': 'P4cc', 'P4mm': 'P4mm', 'P4nc': 'P4nc', 'P6': 'P6', 'P6/m': 'P6/m', 'P6/m2/c2/c': 'P6/mcc', 'P6/m2/m2/m': 'P6/mmm', 'P622': 'P622', 'P6_1': 'P6_1', 'P6_122': 'P6_122', 'P6_2': 'P6_2', 'P6_222': 'P6_222', 'P6_3': 'P6_3', 'P6_3/m': 'P6_3/m', 'P6_3/m2/c2/m': 'P6_3/mcm', 'P6_3/m2/m2/c': 'P6_3/mmc', 'P6_322': 'P6_322', 'P6_3cm': 'P6_3cm', 'P6_3mc': 'P6_3mc', 'P6_4': 'P6_4', 'P6_422': 'P6_422', 'P6_5': 'P6_5', 'P6_522': 'P6_522', 'P6cc': 'P6cc', 'P6mm': 'P6mm', 'Pba2': 'Pba2', 'Pca2_1': 'Pca2_1', 'Pcc2': 'Pcc2', 'Pma2': 'Pma2', 'Pmc2_1': 'Pmc2_1', 'Pmm2': 'Pmm2', 'Pmn2_1': 'Pmn2_1', 'Pna2_1': 'Pna2_1', 'Pnc2': 'Pnc2', 'Pnn2': 'Pnn2', 'R-3': 'R-3', 'R-32/c': 'R-3c', 'R-32/m': 'R-3m', 'R3': 'R3', 'R32': 'R32', 'R3c': 'R3c', 'R3m': 'R3m'}[source]
                                                                                    +full_sg_mapping: ClassVar[dict[str, str]] = {'Aea2': 'Aea2', 'Aem2': 'Aem2', 'Ama2': 'Ama2', 'Amm2': 'Amm2', 'C12/c1': 'C12/c1', 'C12/m1': 'C12/m1', 'C121': 'C121', 'C1c1': 'C1c1', 'C1m1': 'C1m1', 'C2/c2/c2/e': 'Ccce', 'C2/c2/c2/m': 'Cccm', 'C2/m2/c2_1/e': 'Cmce', 'C2/m2/c2_1/m': 'Cmcm', 'C2/m2/m2/e': 'Cmme', 'C2/m2/m2/m': 'Cmmm', 'C222': 'C222', 'C222_1': 'C222_1', 'Ccc2': 'Ccc2', 'Cmc2_1': 'Cmc2_1', 'Cmm2': 'Cmm2', 'F-43c': 'F-43c', 'F-43m': 'F-43m', 'F2/d-3': 'Fd-3', 'F2/d2/d2/d': 'Fddd', 'F2/m-3': 'Fm-3', 'F2/m2/m2/m': 'Fmmm', 'F222': 'F222', 'F23': 'F23', 'F4/m-32/c': 'Fm-3c', 'F4/m-32/m': 'Fm-3m', 'F432': 'F432', 'F4_1/d-32/c': 'Fd-3c', 'F4_1/d-32/m': 'Fd-3m', 'F4_132': 'F4_132', 'Fdd2': 'Fdd2', 'Fmm2': 'Fmm2', 'I-4': 'I-4', 'I-42d': 'I-42d', 'I-42m': 'I-42m', 'I-43d': 'I-43d', 'I-43m': 'I-43m', 'I-4c2': 'I-4c2', 'I-4m2': 'I-4m2', 'I2/b2/a2/m': 'Ibam', 'I2/m-3': 'Im-3', 'I2/m2/m2/m': 'Immm', 'I222': 'I222', 'I23': 'I23', 'I2_1/a-3': 'Ia-3', 'I2_1/b2_1/c2_1/a': 'Ibca', 'I2_1/m2_1/m2_1/a': 'Imma', 'I2_12_12_1': 'I2_12_12_1', 'I2_13': 'I2_13', 'I4': 'I4', 'I4/m': 'I4/m', 'I4/m-32/m': 'Im-3m', 'I4/m2/c2/m': 'I4/mcm', 'I4/m2/m2/m': 'I4/mmm', 'I422': 'I422', 'I432': 'I432', 'I4_1': 'I4_1', 'I4_1/a': 'I4_1/a', 'I4_1/a-32/d': 'Ia-3d', 'I4_1/a2/c2/d': 'I4_1/acd', 'I4_1/a2/m2/d': 'I4_1/amd', 'I4_122': 'I4_122', 'I4_132': 'I4_132', 'I4_1cd': 'I4_1cd', 'I4_1md': 'I4_1md', 'I4cm': 'I4cm', 'I4mm': 'I4mm', 'Iba2': 'Iba2', 'Ima2': 'Ima2', 'Imm2': 'Imm2', 'P-1': 'P-1', 'P-3': 'P-3', 'P-312/c': 'P-31c', 'P-312/m': 'P-31m', 'P-32/c1': 'P-3c1', 'P-32/m1': 'P-3m1', 'P-4': 'P-4', 'P-42_1c': 'P-42_1c', 'P-42_1m': 'P-42_1m', 'P-42c': 'P-42c', 'P-42m': 'P-42m', 'P-43m': 'P-43m', 'P-43n': 'P-43n', 'P-4b2': 'P-4b2', 'P-4c2': 'P-4c2', 'P-4m2': 'P-4m2', 'P-4n2': 'P-4n2', 'P-6': 'P-6', 'P-62c': 'P-62c', 'P-62m': 'P-62m', 'P-6c2': 'P-6c2', 'P-6m2': 'P-6m2', 'P1': 'P1', 'P12/c1': 'P12/c1', 'P12/m1': 'P12/m1', 'P121': 'P121', 'P12_1/c1': 'P12_1/c1', 'P12_1/m1': 'P12_1/m1', 'P12_11': 'P12_11', 'P1c1': 'P1c1', 'P1m1': 'P1m1', 'P2/b2/a2/n': 'Pban', 'P2/b2_1/c2_1/m': 'Pbcm', 'P2/c2/c2/m': 'Pccm', 'P2/m-3': 'Pm-3', 'P2/m2/m2/m': 'Pmmm', 'P2/m2/n2_1/a': 'Pmna', 'P2/n-3': 'Pn-3', 'P2/n2/n2/n': 'Pnnn', 'P2/n2_1/n2/a': 'Pnna', 'P222': 'P222', 'P222_1': 'P222_1', 'P23': 'P23', 'P2_1/a-3': 'Pa-3', 'P2_1/b2/c2_1/n': 'Pbcn', 'P2_1/b2_1/a2/m': 'Pbam', 'P2_1/b2_1/c2_1/a': 'Pbca', 'P2_1/c2/c2/a': 'Pcca', 'P2_1/c2_1/c2/n': 'Pccn', 'P2_1/m2/m2/a': 'Pmma', 'P2_1/m2_1/m2/n': 'Pmmn', 'P2_1/n2_1/m2_1/a': 'Pnma', 'P2_1/n2_1/n2/m': 'Pnnm', 'P2_12_12': 'P2_12_12', 'P2_12_12_1': 'P2_12_12_1', 'P2_13': 'P2_13', 'P3': 'P3', 'P312': 'P312', 'P31c': 'P31c', 'P31m': 'P31m', 'P321': 'P321', 'P3_1': 'P3_1', 'P3_112': 'P3_112', 'P3_121': 'P3_121', 'P3_2': 'P3_2', 'P3_212': 'P3_212', 'P3_221': 'P3_221', 'P3c1': 'P3c1', 'P3m1': 'P3m1', 'P4': 'P4', 'P4/m': 'P4/m', 'P4/m-32/m': 'Pm-3m', 'P4/m2/c2/c': 'P4/mcc', 'P4/m2/m2/m': 'P4/mmm', 'P4/m2_1/b2/m': 'P4/mbm', 'P4/m2_1/n2/c': 'P4/mnc', 'P4/n': 'P4/n', 'P4/n-32/n': 'Pn-3n', 'P4/n2/b2/m': 'P4/nbm', 'P4/n2/n2/c': 'P4/nnc', 'P4/n2_1/c2/c': 'P4/ncc', 'P4/n2_1/m2/m': 'P4/nmm', 'P422': 'P422', 'P42_12': 'P42_12', 'P432': 'P432', 'P4_1': 'P4_1', 'P4_122': 'P4_122', 'P4_12_12': 'P4_12_12', 'P4_132': 'P4_132', 'P4_2': 'P4_2', 'P4_2/m': 'P4_2/m', 'P4_2/m-32/n': 'Pm-3n', 'P4_2/m2/c2/m': 'P4_2/mcm', 'P4_2/m2/m2/c': 'P4_2/mmc', 'P4_2/m2_1/b2/c': 'P4_2/mbc', 'P4_2/m2_1/n2/m': 'P4_2/mnm', 'P4_2/n': 'P4_2/n', 'P4_2/n-32/m': 'Pn-3m', 'P4_2/n2/b2/c': 'P4_2/nbc', 'P4_2/n2/n2/m': 'P4_2/nnm', 'P4_2/n2_1/c2/m': 'P4_2/ncm', 'P4_2/n2_1/m2/c': 'P4_2/nmc', 'P4_222': 'P4_222', 'P4_22_12': 'P4_22_12', 'P4_232': 'P4_232', 'P4_2bc': 'P4_2bc', 'P4_2cm': 'P4_2cm', 'P4_2mc': 'P4_2mc', 'P4_2nm': 'P4_2nm', 'P4_3': 'P4_3', 'P4_322': 'P4_322', 'P4_32_12': 'P4_32_12', 'P4_332': 'P4_332', 'P4bm': 'P4bm', 'P4cc': 'P4cc', 'P4mm': 'P4mm', 'P4nc': 'P4nc', 'P6': 'P6', 'P6/m': 'P6/m', 'P6/m2/c2/c': 'P6/mcc', 'P6/m2/m2/m': 'P6/mmm', 'P622': 'P622', 'P6_1': 'P6_1', 'P6_122': 'P6_122', 'P6_2': 'P6_2', 'P6_222': 'P6_222', 'P6_3': 'P6_3', 'P6_3/m': 'P6_3/m', 'P6_3/m2/c2/m': 'P6_3/mcm', 'P6_3/m2/m2/c': 'P6_3/mmc', 'P6_322': 'P6_322', 'P6_3cm': 'P6_3cm', 'P6_3mc': 'P6_3mc', 'P6_4': 'P6_4', 'P6_422': 'P6_422', 'P6_5': 'P6_5', 'P6_522': 'P6_522', 'P6cc': 'P6cc', 'P6mm': 'P6mm', 'Pba2': 'Pba2', 'Pca2_1': 'Pca2_1', 'Pcc2': 'Pcc2', 'Pma2': 'Pma2', 'Pmc2_1': 'Pmc2_1', 'Pmm2': 'Pmm2', 'Pmn2_1': 'Pmn2_1', 'Pna2_1': 'Pna2_1', 'Pnc2': 'Pnc2', 'Pnn2': 'Pnn2', 'R-3': 'R-3', 'R-32/c': 'R-3c', 'R-32/m': 'R-3m', 'R3': 'R3', 'R32': 'R32', 'R3c': 'R3c', 'R3m': 'R3m'}[source]

                                                                                    -gen_matrices = {'a': [[1, 0, 0], [0, 1, 0], [0, 0, 1]], 'b': [[-1, 0, 0], [0, -1, 0], [0, 0, 1]], 'c': [[-1, 0, 0], [0, 1, 0], [0, 0, -1]], 'd': [[0, 0, 1], [1, 0, 0], [0, 1, 0]], 'e': [[0, 1, 0], [1, 0, 0], [0, 0, -1]], 'f': [[0, -1, 0], [-1, 0, 0], [0, 0, -1]], 'g': [[0, -1, 0], [1, 0, 0], [0, 0, 1]], 'h': [[-1, 0, 0], [0, -1, 0], [0, 0, -1]], 'i': [[1, 0, 0], [0, 1, 0], [0, 0, -1]], 'j': [[1, 0, 0], [0, -1, 0], [0, 0, 1]], 'k': [[0, -1, 0], [-1, 0, 0], [0, 0, 1]], 'l': [[0, 1, 0], [1, 0, 0], [0, 0, 1]], 'm': [[0, 1, 0], [-1, 0, 0], [0, 0, -1]], 'n': [[0, -1, 0], [1, -1, 0], [0, 0, 1]]}[source]
                                                                                    +gen_matrices = {'a': [[1, 0, 0], [0, 1, 0], [0, 0, 1]], 'b': [[-1, 0, 0], [0, -1, 0], [0, 0, 1]], 'c': [[-1, 0, 0], [0, 1, 0], [0, 0, -1]], 'd': [[0, 0, 1], [1, 0, 0], [0, 1, 0]], 'e': [[0, 1, 0], [1, 0, 0], [0, 0, -1]], 'f': [[0, -1, 0], [-1, 0, 0], [0, 0, -1]], 'g': [[0, -1, 0], [1, 0, 0], [0, 0, 1]], 'h': [[-1, 0, 0], [0, -1, 0], [0, 0, -1]], 'i': [[1, 0, 0], [0, 1, 0], [0, 0, -1]], 'j': [[1, 0, 0], [0, -1, 0], [0, 0, 1]], 'k': [[0, -1, 0], [-1, 0, 0], [0, 0, 1]], 'l': [[0, 1, 0], [1, 0, 0], [0, 0, 1]], 'm': [[0, 1, 0], [-1, 0, 0], [0, 0, -1]], 'n': [[0, -1, 0], [1, -1, 0], [0, 0, 1]]}[source]
                                                                                    -get_orbit(p: ArrayLike, tol: float = 1e-05) → list[np.ndarray][source]
                                                                                    +get_orbit(p: ArrayLike, tol: float = 1e-05) → list[np.ndarray][source]

                                                                                    Get the orbit for a point.

                                                                                    Parameters:
                                                                                    @@ -1367,7 +1367,7 @@

                                                                                    Submodules
                                                                                    -get_orbit_and_generators(p: ArrayLike, tol: float = 1e-05) → tuple[list[np.ndarray], list[SymmOp]][source]
                                                                                    +get_orbit_and_generators(p: ArrayLike, tol: float = 1e-05) → tuple[list[np.ndarray], list[SymmOp]][source]

                                                                                    Get the orbit and its generators for a point.

                                                                                    Parameters:
                                                                                    @@ -1389,7 +1389,7 @@

                                                                                    Submodules
                                                                                    -classmethod get_settings(int_symbol: str) → set[str][source]
                                                                                    +classmethod get_settings(int_symbol: str) → set[str][source]

                                                                                    Get all the settings for a particular international symbol.

                                                                                    Parameters:
                                                                                    @@ -1409,7 +1409,7 @@

                                                                                    Submodules
                                                                                    -is_compatible(lattice: Lattice, tol: float = 1e-05, angle_tol: float = 5) → bool[source]
                                                                                    +is_compatible(lattice: Lattice, tol: float = 1e-05, angle_tol: float = 5) → bool[source]

                                                                                    Check whether a particular lattice is compatible with the conventional unit cell.

                                                                                    @@ -1426,7 +1426,7 @@

                                                                                    Submodules
                                                                                    -is_subgroup(supergroup: SymmetryGroup) → bool[source]
                                                                                    +is_subgroup(supergroup: SymmetryGroup) → bool[source]

                                                                                    Check if space group is a subgroup of the supplied symmetry group.

                                                                                    Parameters:
                                                                                    @@ -1443,7 +1443,7 @@

                                                                                    Submodules
                                                                                    -is_supergroup(subgroup: SymmetryGroup) → bool[source]
                                                                                    +is_supergroup(subgroup: SymmetryGroup) → bool[source]

                                                                                    True if this space group is a supergroup of the supplied group.

                                                                                    Parameters:
                                                                                    @@ -1460,24 +1460,24 @@

                                                                                    Submodules
                                                                                    -op = {'hall': '-P 2ac 2n (z,x,y+1/4)', 'hermann_mauguin': 'Pnma', 'hermann_mauguin_u': 'Pnma', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y,-z', '-x+1/2,y+1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pnma', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'Pnma(c,a-1/4,b)'}[source]
                                                                                    +op = {'hall': '-P 2ac 2n (z,x,y+1/4)', 'hermann_mauguin': 'Pnma', 'hermann_mauguin_u': 'Pnma', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y,-z', '-x+1/2,y+1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pnma', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'Pnma(c,a-1/4,b)'}[source]

                                                                                    -sg_encoding = {'Aba2': {'enc': '03aODDbOOOjDDO0', 'full_symbol': 'Aea2', 'int_number': 41, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Abm2': {'enc': '03aODDbOOOjODO0', 'full_symbol': 'Aem2', 'int_number': 39, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Aea2': {'enc': '03aODDbOOOjDDO0', 'full_symbol': 'Aea2', 'int_number': 41, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Aem2': {'enc': '03aODDbOOOjODO0', 'full_symbol': 'Aem2', 'int_number': 39, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Ama2': {'enc': '03aODDbOOOjDOO0', 'full_symbol': 'Ama2', 'int_number': 40, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Amm2': {'enc': '03aODDbOOOjOOO0', 'full_symbol': 'Amm2', 'int_number': 38, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'C12/c1': {'enc': '12aDDOcOOD0', 'full_symbol': 'C12/c1', 'int_number': 15, 'order': 8, 'patterson_symmetry': 'C12/m1', 'point_group': '2/m'}, 'C12/m1': {'enc': '12aDDOcOOO0', 'full_symbol': 'C12/m1', 'int_number': 12, 'order': 8, 'patterson_symmetry': 'C12/m1', 'point_group': '2/m'}, 'C121': {'enc': '02aDDOcOOO0', 'full_symbol': 'C121', 'int_number': 5, 'order': 4, 'patterson_symmetry': 'C12/m1', 'point_group': '2'}, 'C1c1': {'enc': '02aDDOjOOD0', 'full_symbol': 'C1c1', 'int_number': 9, 'order': 4, 'patterson_symmetry': 'C12/m1', 'point_group': 'm'}, 'C1m1': {'enc': '02aDDOjOOO0', 'full_symbol': 'C1m1', 'int_number': 8, 'order': 4, 'patterson_symmetry': 'C12/m1', 'point_group': 'm'}, 'C222': {'enc': '03aDDObOOOcOOO0', 'full_symbol': 'C222', 'int_number': 21, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': '222'}, 'C222_1': {'enc': '03aDDObOODcOOD0', 'full_symbol': 'C222_1', 'int_number': 20, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': '222'}, 'Ccc2': {'enc': '03aDDObOOOjOOD0', 'full_symbol': 'Ccc2', 'int_number': 37, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': 'mm2'}, 'Ccca': {'enc': '04aDDObDDOcOOOhODD1OBB', 'full_symbol': 'C2/c2/c2/e', 'int_number': 68, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Ccce': {'enc': '04aDDObDDOcOOOhODD1OBB', 'full_symbol': 'C2/c2/c2/e', 'int_number': 68, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cccm': {'enc': '13aDDObOOOcOOD0', 'full_symbol': 'C2/c2/c2/m', 'int_number': 66, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmc2_1': {'enc': '03aDDObOODjOOD0', 'full_symbol': 'Cmc2_1', 'int_number': 36, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': 'mm2'}, 'Cmce': {'enc': '13aDDObODDcODD0', 'full_symbol': 'C2/m2/c2_1/e', 'int_number': 64, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmcm': {'enc': '13aDDObOODcOOD0', 'full_symbol': 'C2/m2/c2_1/m', 'int_number': 63, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmm2': {'enc': '03aDDObOOOjOOO0', 'full_symbol': 'Cmm2', 'int_number': 35, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': 'mm2'}, 'Cmma': {'enc': '13aDDObODOcODO0', 'full_symbol': 'C2/m2/m2/e', 'int_number': 67, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmme': {'enc': '13aDDObODOcODO0', 'full_symbol': 'C2/m2/m2/e', 'int_number': 67, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmmm': {'enc': '13aDDObOOOcOOO0', 'full_symbol': 'C2/m2/m2/m', 'int_number': 65, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'F-43c': {'enc': '06aODDaDODbOOOcOOOdOOOlDDD0', 'full_symbol': 'F-43c', 'int_number': 219, 'order': 96, 'patterson_symmetry': 'Fm-3m', 'point_group': '-43m'}, 'F-43m': {'enc': '06aODDaDODbOOOcOOOdOOOlOOO0', 'full_symbol': 'F-43m', 'int_number': 216, 'order': 96, 'patterson_symmetry': 'Fm-3m', 'point_group': '-43m'}, 'F222': {'enc': '04aODDaDODbOOOcOOO0', 'full_symbol': 'F222', 'int_number': 22, 'order': 16, 'patterson_symmetry': 'Fmmm', 'point_group': '222'}, 'F23': {'enc': '05aODDaDODbOOOcOOOdOOO0', 'full_symbol': 'F23', 'int_number': 196, 'order': 48, 'patterson_symmetry': 'Fm-3', 'point_group': '23'}, 'F432': {'enc': '06aODDaDODbOOOcOOOdOOOeOOO0', 'full_symbol': 'F432', 'int_number': 209, 'order': 96, 'patterson_symmetry': 'Fm-3m', 'point_group': '432'}, 'F4_132': {'enc': '06aODDaDODbODDcDDOdOOOeFBF0', 'full_symbol': 'F4_132', 'int_number': 210, 'order': 96, 'patterson_symmetry': 'Fm-3m', 'point_group': '432'}, 'Fd-3': {'enc': '06aODDaDODbOOOcOOOdOOOhBBB1ZZZ', 'full_symbol': 'F2/d-3', 'int_number': 203, 'order': 96, 'patterson_symmetry': 'Fm-3', 'point_group': 'm-3'}, 'Fd-3c': {'enc': '07aODDaDODbODDcDDOdOOOeFBFhFFF1XXX', 'full_symbol': 'F4_1/d-32/c', 'int_number': 228, 'order': 192, 'patterson_symmetry': 'Fm-3m', 'point_group': 'm-3m'}, 'Fd-3m': {'enc': '07aODDaDODbODDcDDOdOOOeFBFhBBB1ZZZ', 'full_symbol': 'F4_1/d-32/m', 'int_number': 227, 'order': 192, 'patterson_symmetry': 'Fm-3m', 'point_group': 'm-3m'}, 'Fdd2': {'enc': '04aODDaDODbOOOjBBB0', 'full_symbol': 'Fdd2', 'int_number': 43, 'order': 16, 'patterson_symmetry': 'Fmmm', 'point_group': 'mm2'}, 'Fddd': {'enc': '05aODDaDODbOOOcOOOhBBB1ZZZ', 'full_symbol': 'F2/d2/d2/d', 'int_number': 70, 'order': 32, 'patterson_symmetry': 'Fmmm', 'point_group': 'mmm'}, 'Fm-3': {'enc': '15aODDaDODbOOOcOOOdOOO0', 'full_symbol': 'F2/m-3', 'int_number': 202, 'order': 96, 'patterson_symmetry': 'Fm-3', 'point_group': 'm-3'}, 'Fm-3c': {'enc': '16aODDaDODbOOOcOOOdOOOeDDD0', 'full_symbol': 'F4/m-32/c', 'int_number': 226, 'order': 192, 'patterson_symmetry': 'Fm-3m', 'point_group': 'm-3m'}, 'Fm-3m': {'enc': '16aODDaDODbOOOcOOOdOOOeOOO0', 'full_symbol': 'F4/m-32/m', 'int_number': 225, 'order': 192, 'patterson_symmetry': 'Fm-3m', 'point_group': 'm-3m'}, 'Fmm2': {'enc': '04aODDaDODbOOOjOOO0', 'full_symbol': 'Fmm2', 'int_number': 42, 'order': 16, 'patterson_symmetry': 'Fmmm', 'point_group': 'mm2'}, 'Fmmm': {'enc': '14aODDaDODbOOOcOOO0', 'full_symbol': 'F2/m2/m2/m', 'int_number': 69, 'order': 32, 'patterson_symmetry': 'Fmmm', 'point_group': 'mmm'}, 'I-4': {'enc': '03aDDDbOOOmOOO0', 'full_symbol': 'I-4', 'int_number': 82, 'order': 8, 'patterson_symmetry': 'I4/m', 'point_group': '-4'}, 'I-42d': {'enc': '04aDDDbOOOmOOOcDOF0', 'full_symbol': 'I-42d', 'int_number': 122, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '-42m'}, 'I-42m': {'enc': '04aDDDbOOOmOOOcOOO0', 'full_symbol': 'I-42m', 'int_number': 121, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '-42m'}, 'I-43d': {'enc': '05aDDDbDODcODDdOOOlBBB0', 'full_symbol': 'I-43d', 'int_number': 220, 'order': 48, 'patterson_symmetry': 'Im-3m', 'point_group': '-43m'}, 'I-43m': {'enc': '05aDDDbOOOcOOOdOOOlOOO0', 'full_symbol': 'I-43m', 'int_number': 217, 'order': 48, 'patterson_symmetry': 'Im-3m', 'point_group': '-43m'}, 'I-4c2': {'enc': '04aDDDbOOOmOOOjOOD0', 'full_symbol': 'I-4c2', 'int_number': 120, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '-4m2'}, 'I-4m2': {'enc': '04aDDDbOOOmOOOjOOO0', 'full_symbol': 'I-4m2', 'int_number': 119, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '-4m2'}, 'I222': {'enc': '03aDDDbOOOcOOO0', 'full_symbol': 'I222', 'int_number': 23, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': '222'}, 'I23': {'enc': '04aDDDbOOOcOOOdOOO0', 'full_symbol': 'I23', 'int_number': 197, 'order': 24, 'patterson_symmetry': 'Im-3', 'point_group': '23'}, 'I2_12_12_1': {'enc': '03aDDDbDODcODD0', 'full_symbol': 'I2_12_12_1', 'int_number': 24, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': '222'}, 'I2_13': {'enc': '04aDDDbDODcODDdOOO0', 'full_symbol': 'I2_13', 'int_number': 199, 'order': 24, 'patterson_symmetry': 'Im-3', 'point_group': '23'}, 'I4': {'enc': '03aDDDbOOOgOOO0', 'full_symbol': 'I4', 'int_number': 79, 'order': 8, 'patterson_symmetry': 'I4/m', 'point_group': '4'}, 'I4/m': {'enc': '13aDDDbOOOgOOO0', 'full_symbol': 'I4/m', 'int_number': 87, 'order': 16, 'patterson_symmetry': 'I4/m', 'point_group': '4/m'}, 'I4/mcm': {'enc': '14aDDDbOOOgOOOcOOD0', 'full_symbol': 'I4/m2/c2/m', 'int_number': 140, 'order': 32, 'patterson_symmetry': 'I4/mmm', 'point_group': '4/mmm'}, 'I4/mmm': {'enc': '14aDDDbOOOgOOOcOOO0', 'full_symbol': 'I4/m2/m2/m', 'int_number': 139, 'order': 32, 'patterson_symmetry': 'I4/mmm', 'point_group': '4/mmm'}, 'I422': {'enc': '04aDDDbOOOgOOOcOOO0', 'full_symbol': 'I422', 'int_number': 97, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '422'}, 'I432': {'enc': '05aDDDbOOOcOOOdOOOeOOO0', 'full_symbol': 'I432', 'int_number': 211, 'order': 48, 'patterson_symmetry': 'Im-3m', 'point_group': '432'}, 'I4_1': {'enc': '03aDDDbDDDgODB0', 'full_symbol': 'I4_1', 'int_number': 80, 'order': 8, 'patterson_symmetry': 'I4/m', 'point_group': '4'}, 'I4_1/a': {'enc': '04aDDDbDDDgODBhODB1OYZ', 'full_symbol': 'I4_1/a', 'int_number': 88, 'order': 16, 'patterson_symmetry': 'I4/m', 'point_group': '4/m'}, 'I4_1/acd': {'enc': '05aDDDbDDDgODBcDOBhODB1OBZ', 'full_symbol': 'I4_1/a2/c2/d', 'int_number': 142, 'order': 32, 'patterson_symmetry': 'I4/mmm', 'point_group': '4/mmm'}, 'I4_1/amd': {'enc': '05aDDDbDDDgODBcDOFhODB1OBZ', 'full_symbol': 'I4_1/a2/m2/d', 'int_number': 141, 'order': 32, 'patterson_symmetry': 'I4/mmm', 'point_group': '4/mmm'}, 'I4_122': {'enc': '04aDDDbDDDgODBcDOF0', 'full_symbol': 'I4_122', 'int_number': 98, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '422'}, 'I4_132': {'enc': '05aDDDbDODcODDdOOOeFBB0', 'full_symbol': 'I4_132', 'int_number': 214, 'order': 48, 'patterson_symmetry': 'Im-3m', 'point_group': '432'}, 'I4_1cd': {'enc': '04aDDDbDDDgODBjOOD0', 'full_symbol': 'I4_1cd', 'int_number': 110, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '4mm'}, 'I4_1md': {'enc': '04aDDDbDDDgODBjOOO0', 'full_symbol': 'I4_1md', 'int_number': 109, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '4mm'}, 'I4cm': {'enc': '04aDDDbOOOgOOOjOOD0', 'full_symbol': 'I4cm', 'int_number': 108, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '4mm'}, 'I4mm': {'enc': '04aDDDbOOOgOOOjOOO0', 'full_symbol': 'I4mm', 'int_number': 107, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '4mm'}, 'Ia-3': {'enc': '14aDDDbDODcODDdOOO0', 'full_symbol': 'I2_1/a-3', 'int_number': 206, 'order': 48, 'patterson_symmetry': 'Im-3', 'point_group': 'm-3'}, 'Ia-3d': {'enc': '15aDDDbDODcODDdOOOeFBB0', 'full_symbol': 'I4_1/a-32/d', 'int_number': 230, 'order': 96, 'patterson_symmetry': 'Im-3m', 'point_group': 'm-3m'}, 'Iba2': {'enc': '03aDDDbOOOjDDO0', 'full_symbol': 'Iba2', 'int_number': 45, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': 'mm2'}, 'Ibam': {'enc': '13aDDDbOOOcDDO0', 'full_symbol': 'I2/b2/a2/m', 'int_number': 72, 'order': 16, 'patterson_symmetry': 'Immm', 'point_group': 'mmm'}, 'Ibca': {'enc': '13aDDDbDODcODD0', 'full_symbol': 'I2_1/b2_1/c2_1/a', 'int_number': 73, 'order': 16, 'patterson_symmetry': 'Immm', 'point_group': 'mmm'}, 'Im-3': {'enc': '14aDDDbOOOcOOOdOOO0', 'full_symbol': 'I2/m-3', 'int_number': 204, 'order': 48, 'patterson_symmetry': 'Im-3', 'point_group': 'm-3'}, 'Im-3m': {'enc': '15aDDDbOOOcOOOdOOOeOOO0', 'full_symbol': 'I4/m-32/m', 'int_number': 229, 'order': 96, 'patterson_symmetry': 'Im-3m', 'point_group': 'm-3m'}, 'Ima2': {'enc': '03aDDDbOOOjDOO0', 'full_symbol': 'Ima2', 'int_number': 46, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': 'mm2'}, 'Imm2': {'enc': '03aDDDbOOOjOOO0', 'full_symbol': 'Imm2', 'int_number': 44, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': 'mm2'}, 'Imma': {'enc': '13aDDDbODOcODO0', 'full_symbol': 'I2_1/m2_1/m2_1/a', 'int_number': 74, 'order': 16, 'patterson_symmetry': 'Immm', 'point_group': 'mmm'}, 'Immm': {'enc': '13aDDDbOOOcOOO0', 'full_symbol': 'I2/m2/m2/m', 'int_number': 71, 'order': 16, 'patterson_symmetry': 'Immm', 'point_group': 'mmm'}, 'P-1': {'enc': '100', 'full_symbol': 'P-1', 'int_number': 2, 'order': 2, 'patterson_symmetry': 'P-1', 'point_group': '-1'}, 'P-3': {'enc': '11nOOO0', 'full_symbol': 'P-3', 'int_number': 147, 'order': 6, 'patterson_symmetry': 'P-3', 'point_group': '-3'}, 'P-31c': {'enc': '12nOOOfOOD0', 'full_symbol': 'P-312/c', 'int_number': 163, 'order': 12, 'patterson_symmetry': 'P-31m', 'point_group': '-31m'}, 'P-31m': {'enc': '12nOOOfOOO0', 'full_symbol': 'P-312/m', 'int_number': 162, 'order': 12, 'patterson_symmetry': 'P-31m', 'point_group': '-31m'}, 'P-3c1': {'enc': '12nOOOeOOD0', 'full_symbol': 'P-32/c1', 'int_number': 165, 'order': 12, 'patterson_symmetry': 'P-3m1', 'point_group': '-3m1'}, 'P-3m1': {'enc': '12nOOOeOOO0', 'full_symbol': 'P-32/m1', 'int_number': 164, 'order': 12, 'patterson_symmetry': 'P-3m1', 'point_group': '-3m1'}, 'P-4': {'enc': '02bOOOmOOO0', 'full_symbol': 'P-4', 'int_number': 81, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '-4'}, 'P-42_1c': {'enc': '03bOOOmOOOcDDD0', 'full_symbol': 'P-42_1c', 'int_number': 114, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-42_1m': {'enc': '03bOOOmOOOcDDO0', 'full_symbol': 'P-42_1m', 'int_number': 113, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-42c': {'enc': '03bOOOmOOOcOOD0', 'full_symbol': 'P-42c', 'int_number': 112, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-42m': {'enc': '03bOOOmOOOcOOO0', 'full_symbol': 'P-42m', 'int_number': 111, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-43m': {'enc': '04bOOOcOOOdOOOlOOO0', 'full_symbol': 'P-43m', 'int_number': 215, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '-43m'}, 'P-43n': {'enc': '04bOOOcOOOdOOOlDDD0', 'full_symbol': 'P-43n', 'int_number': 218, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '-43m'}, 'P-4b2': {'enc': '03bOOOmOOOjDDO0', 'full_symbol': 'P-4b2', 'int_number': 117, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-4m2'}, 'P-4c2': {'enc': '03bOOOmOOOjOOD0', 'full_symbol': 'P-4c2', 'int_number': 116, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-4m2'}, 'P-4m2': {'enc': '03bOOOmOOOjOOO0', 'full_symbol': 'P-4m2', 'int_number': 115, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-4m2'}, 'P-4n2': {'enc': '03bOOOmOOOjDDD0', 'full_symbol': 'P-4n2', 'int_number': 118, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-4m2'}, 'P-6': {'enc': '02nOOOiOOO0', 'full_symbol': 'P-6', 'int_number': 174, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '-6'}, 'P-62c': {'enc': '03nOOOiOODeOOO0', 'full_symbol': 'P-62c', 'int_number': 190, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '-62m'}, 'P-62m': {'enc': '03nOOOiOOOeOOO0', 'full_symbol': 'P-62m', 'int_number': 189, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '-62m'}, 'P-6c2': {'enc': '03nOOOiOODkOOD0', 'full_symbol': 'P-6c2', 'int_number': 188, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '-6m2'}, 'P-6m2': {'enc': '03nOOOiOOOkOOO0', 'full_symbol': 'P-6m2', 'int_number': 187, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '-6m2'}, 'P1': {'enc': '000', 'full_symbol': 'P1', 'int_number': 1, 'order': 1, 'patterson_symmetry': 'P-1', 'point_group': '1'}, 'P12/c1': {'enc': '11cOOD0', 'full_symbol': 'P12/c1', 'int_number': 13, 'order': 4, 'patterson_symmetry': 'P12/m1', 'point_group': '2/m'}, 'P12/m1': {'enc': '11cOOO0', 'full_symbol': 'P12/m1', 'int_number': 10, 'order': 4, 'patterson_symmetry': 'P12/m1', 'point_group': '2/m'}, 'P121': {'enc': '01cOOO0', 'full_symbol': 'P121', 'int_number': 3, 'order': 2, 'patterson_symmetry': 'P12/m1', 'point_group': '2'}, 'P12_1/c1': {'enc': '11cODD0', 'full_symbol': 'P12_1/c1', 'int_number': 14, 'order': 4, 'patterson_symmetry': 'P12/m1', 'point_group': '2/m'}, 'P12_1/m1': {'enc': '11cODO0', 'full_symbol': 'P12_1/m1', 'int_number': 11, 'order': 4, 'patterson_symmetry': 'P12/m1', 'point_group': '2/m'}, 'P12_11': {'enc': '01cODO0', 'full_symbol': 'P12_11', 'int_number': 4, 'order': 2, 'patterson_symmetry': 'P12/m1', 'point_group': '2'}, 'P1c1': {'enc': '01jOOD0', 'full_symbol': 'P1c1', 'int_number': 7, 'order': 2, 'patterson_symmetry': 'P12/m1', 'point_group': 'm'}, 'P1m1': {'enc': '01jOOO0', 'full_symbol': 'P1m1', 'int_number': 6, 'order': 2, 'patterson_symmetry': 'P12/m1', 'point_group': 'm'}, 'P222': {'enc': '02bOOOcOOO0', 'full_symbol': 'P222', 'int_number': 16, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': '222'}, 'P222_1': {'enc': '02bOODcOOD0', 'full_symbol': 'P222_1', 'int_number': 17, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': '222'}, 'P23': {'enc': '03bOOOcOOOdOOO0', 'full_symbol': 'P23', 'int_number': 195, 'order': 12, 'patterson_symmetry': 'Pm-3', 'point_group': '23'}, 'P2_12_12': {'enc': '02bOOOcDDO0', 'full_symbol': 'P2_12_12', 'int_number': 18, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': '222'}, 'P2_12_12_1': {'enc': '02bDODcODD0', 'full_symbol': 'P2_12_12_1', 'int_number': 19, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': '222'}, 'P2_13': {'enc': '03bDODcODDdOOO0', 'full_symbol': 'P2_13', 'int_number': 198, 'order': 12, 'patterson_symmetry': 'Pm-3', 'point_group': '23'}, 'P3': {'enc': '01nOOO0', 'full_symbol': 'P3', 'int_number': 143, 'order': 3, 'patterson_symmetry': 'P-3', 'point_group': '3'}, 'P312': {'enc': '02nOOOfOOO0', 'full_symbol': 'P312', 'int_number': 149, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '312'}, 'P31c': {'enc': '02nOOOlOOD0', 'full_symbol': 'P31c', 'int_number': 159, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '31m'}, 'P31m': {'enc': '02nOOOlOOO0', 'full_symbol': 'P31m', 'int_number': 157, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '31m'}, 'P321': {'enc': '02nOOOeOOO0', 'full_symbol': 'P321', 'int_number': 150, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '321'}, 'P3_1': {'enc': '01nOOC0', 'full_symbol': 'P3_1', 'int_number': 144, 'order': 3, 'patterson_symmetry': 'P-3', 'point_group': '3'}, 'P3_112': {'enc': '02nOOCfOOE0', 'full_symbol': 'P3_112', 'int_number': 151, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '312'}, 'P3_121': {'enc': '02nOOCeOOO0', 'full_symbol': 'P3_121', 'int_number': 152, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '321'}, 'P3_2': {'enc': '01nOOE0', 'full_symbol': 'P3_2', 'int_number': 145, 'order': 3, 'patterson_symmetry': 'P-3', 'point_group': '3'}, 'P3_212': {'enc': '02nOOEfOOC0', 'full_symbol': 'P3_212', 'int_number': 153, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '312'}, 'P3_221': {'enc': '02nOOEeOOO0', 'full_symbol': 'P3_221', 'int_number': 154, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '321'}, 'P3c1': {'enc': '02nOOOkOOD0', 'full_symbol': 'P3c1', 'int_number': 158, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '3m1'}, 'P3m1': {'enc': '02nOOOkOOO0', 'full_symbol': 'P3m1', 'int_number': 156, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '3m1'}, 'P4': {'enc': '02bOOOgOOO0', 'full_symbol': 'P4', 'int_number': 75, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '4'}, 'P4/m': {'enc': '12bOOOgOOO0', 'full_symbol': 'P4/m', 'int_number': 83, 'order': 8, 'patterson_symmetry': 'P4/m', 'point_group': '4/m'}, 'P4/mbm': {'enc': '13bOOOgOOOcDDO0', 'full_symbol': 'P4/m2_1/b2/m', 'int_number': 127, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/mcc': {'enc': '13bOOOgOOOcOOD0', 'full_symbol': 'P4/m2/c2/c', 'int_number': 124, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/mmm': {'enc': '13bOOOgOOOcOOO0', 'full_symbol': 'P4/m2/m2/m', 'int_number': 123, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/mnc': {'enc': '13bOOOgOOOcDDD0', 'full_symbol': 'P4/m2_1/n2/c', 'int_number': 128, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/n': {'enc': '03bOOOgDDOhDDO1YBO', 'full_symbol': 'P4/n', 'int_number': 85, 'order': 8, 'patterson_symmetry': 'P4/m', 'point_group': '4/m'}, 'P4/nbm': {'enc': '04bOOOgOOOcOOOhDDO1YYO', 'full_symbol': 'P4/n2/b2/m', 'int_number': 125, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/ncc': {'enc': '04bOOOgDDOcDDDhDDO1YBO', 'full_symbol': 'P4/n2_1/c2/c', 'int_number': 130, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/nmm': {'enc': '04bOOOgDDOcDDOhDDO1YBO', 'full_symbol': 'P4/n2_1/m2/m', 'int_number': 129, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/nnc': {'enc': '04bOOOgOOOcOOOhDDD1YYY', 'full_symbol': 'P4/n2/n2/c', 'int_number': 126, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P422': {'enc': '03bOOOgOOOcOOO0', 'full_symbol': 'P422', 'int_number': 89, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P42_12': {'enc': '03bOOOgDDOcDDO0', 'full_symbol': 'P42_12', 'int_number': 90, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P432': {'enc': '04bOOOcOOOdOOOeOOO0', 'full_symbol': 'P432', 'int_number': 207, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '432'}, 'P4_1': {'enc': '02bOODgOOB0', 'full_symbol': 'P4_1', 'int_number': 76, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '4'}, 'P4_122': {'enc': '03bOODgOOBcOOO0', 'full_symbol': 'P4_122', 'int_number': 91, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_12_12': {'enc': '03bOODgDDBcDDB0', 'full_symbol': 'P4_12_12', 'int_number': 92, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_132': {'enc': '04bDODcODDdOOOeFBB0', 'full_symbol': 'P4_132', 'int_number': 213, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '432'}, 'P4_2': {'enc': '02bOOOgOOD0', 'full_symbol': 'P4_2', 'int_number': 77, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '4'}, 'P4_2/m': {'enc': '12bOOOgOOD0', 'full_symbol': 'P4_2/m', 'int_number': 84, 'order': 8, 'patterson_symmetry': 'P4/m', 'point_group': '4/m'}, 'P4_2/mbc': {'enc': '13bOOOgOODcDDO0', 'full_symbol': 'P4_2/m2_1/b2/c', 'int_number': 135, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/mcm': {'enc': '13bOOOgOODcOOD0', 'full_symbol': 'P4_2/m2/c2/m', 'int_number': 132, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/mmc': {'enc': '13bOOOgOODcOOO0', 'full_symbol': 'P4_2/m2/m2/c', 'int_number': 131, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/mnm': {'enc': '13bOOOgDDDcDDD0', 'full_symbol': 'P4_2/m2_1/n2/m', 'int_number': 136, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/n': {'enc': '03bOOOgDDDhDDD1YYY', 'full_symbol': 'P4_2/n', 'int_number': 86, 'order': 8, 'patterson_symmetry': 'P4/m', 'point_group': '4/m'}, 'P4_2/nbc': {'enc': '04bOOOgDDDcOODhDDD1YBY', 'full_symbol': 'P4_2/n2/b2/c', 'int_number': 133, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/ncm': {'enc': '04bOOOgDDDcDDOhDDD1YBY', 'full_symbol': 'P4_2/n2_1/c2/m', 'int_number': 138, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/nmc': {'enc': '04bOOOgDDDcDDDhDDD1YBY', 'full_symbol': 'P4_2/n2_1/m2/c', 'int_number': 137, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/nnm': {'enc': '04bOOOgDDDcOOOhDDD1YBY', 'full_symbol': 'P4_2/n2/n2/m', 'int_number': 134, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_222': {'enc': '03bOOOgOODcOOO0', 'full_symbol': 'P4_222', 'int_number': 93, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_22_12': {'enc': '03bOOOgDDDcDDD0', 'full_symbol': 'P4_22_12', 'int_number': 94, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_232': {'enc': '04bOOOcOOOdOOOeDDD0', 'full_symbol': 'P4_232', 'int_number': 208, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '432'}, 'P4_2bc': {'enc': '03bOOOgOODjDDO0', 'full_symbol': 'P4_2bc', 'int_number': 106, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4_2cm': {'enc': '03bOOOgOODjOOD0', 'full_symbol': 'P4_2cm', 'int_number': 101, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4_2mc': {'enc': '03bOOOgOODjOOO0', 'full_symbol': 'P4_2mc', 'int_number': 105, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4_2nm': {'enc': '03bOOOgDDDjDDD0', 'full_symbol': 'P4_2nm', 'int_number': 102, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4_3': {'enc': '02bOODgOOF0', 'full_symbol': 'P4_3', 'int_number': 78, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '4'}, 'P4_322': {'enc': '03bOODgOOFcOOO0', 'full_symbol': 'P4_322', 'int_number': 95, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_32_12': {'enc': '03bOODgDDFcDDF0', 'full_symbol': 'P4_32_12', 'int_number': 96, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_332': {'enc': '04bDODcODDdOOOeBFF0', 'full_symbol': 'P4_332', 'int_number': 212, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '432'}, 'P4bm': {'enc': '03bOOOgOOOjDDO0', 'full_symbol': 'P4bm', 'int_number': 100, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4cc': {'enc': '03bOOOgOOOjOOD0', 'full_symbol': 'P4cc', 'int_number': 103, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4mm': {'enc': '03bOOOgOOOjOOO0', 'full_symbol': 'P4mm', 'int_number': 99, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4nc': {'enc': '03bOOOgOOOjDDD0', 'full_symbol': 'P4nc', 'int_number': 104, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P6': {'enc': '02nOOObOOO0', 'full_symbol': 'P6', 'int_number': 168, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6/m': {'enc': '12nOOObOOO0', 'full_symbol': 'P6/m', 'int_number': 175, 'order': 12, 'patterson_symmetry': 'P6/m', 'point_group': '6/m'}, 'P6/mcc': {'enc': '13nOOObOOOeOOD0', 'full_symbol': 'P6/m2/c2/c', 'int_number': 192, 'order': 24, 'patterson_symmetry': 'P6/mmm', 'point_group': '6/mmm'}, 'P6/mmm': {'enc': '13nOOObOOOeOOO0', 'full_symbol': 'P6/m2/m2/m', 'int_number': 191, 'order': 24, 'patterson_symmetry': 'P6/mmm', 'point_group': '6/mmm'}, 'P622': {'enc': '03nOOObOOOeOOO0', 'full_symbol': 'P622', 'int_number': 177, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_1': {'enc': '02nOOCbOOD0', 'full_symbol': 'P6_1', 'int_number': 169, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_122': {'enc': '03nOOCbOODeOOC0', 'full_symbol': 'P6_122', 'int_number': 178, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_2': {'enc': '02nOOEbOOO0', 'full_symbol': 'P6_2', 'int_number': 171, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_222': {'enc': '03nOOEbOOOeOOE0', 'full_symbol': 'P6_222', 'int_number': 180, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_3': {'enc': '02nOOObOOD0', 'full_symbol': 'P6_3', 'int_number': 173, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_3/m': {'enc': '12nOOObOOD0', 'full_symbol': 'P6_3/m', 'int_number': 176, 'order': 12, 'patterson_symmetry': 'P6/m', 'point_group': '6/m'}, 'P6_3/mcm': {'enc': '13nOOObOODeOOD0', 'full_symbol': 'P6_3/m2/c2/m', 'int_number': 193, 'order': 24, 'patterson_symmetry': 'P6/mmm', 'point_group': '6/mmm'}, 'P6_3/mmc': {'enc': '13nOOObOODeOOO0', 'full_symbol': 'P6_3/m2/m2/c', 'int_number': 194, 'order': 24, 'patterson_symmetry': 'P6/mmm', 'point_group': '6/mmm'}, 'P6_322': {'enc': '03nOOObOODeOOO0', 'full_symbol': 'P6_322', 'int_number': 182, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_3cm': {'enc': '03nOOObOODkOOD0', 'full_symbol': 'P6_3cm', 'int_number': 185, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '6mm'}, 'P6_3mc': {'enc': '03nOOObOODkOOO0', 'full_symbol': 'P6_3mc', 'int_number': 186, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '6mm'}, 'P6_4': {'enc': '02nOOCbOOO0', 'full_symbol': 'P6_4', 'int_number': 172, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_422': {'enc': '03nOOCbOOOeOOC0', 'full_symbol': 'P6_422', 'int_number': 181, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_5': {'enc': '02nOOEbOOD0', 'full_symbol': 'P6_5', 'int_number': 170, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_522': {'enc': '03nOOEbOODeOOE0', 'full_symbol': 'P6_522', 'int_number': 179, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6cc': {'enc': '03nOOObOOOkOOD0', 'full_symbol': 'P6cc', 'int_number': 184, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '6mm'}, 'P6mm': {'enc': '03nOOObOOOkOOO0', 'full_symbol': 'P6mm', 'int_number': 183, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '6mm'}, 'Pa-3': {'enc': '13bDODcODDdOOO0', 'full_symbol': 'P2_1/a-3', 'int_number': 205, 'order': 24, 'patterson_symmetry': 'Pm-3', 'point_group': 'm-3'}, 'Pba2': {'enc': '02bOOOjDDO0', 'full_symbol': 'Pba2', 'int_number': 32, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pbam': {'enc': '12bOOOcDDO0', 'full_symbol': 'P2_1/b2_1/a2/m', 'int_number': 55, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pban': {'enc': '03bOOOcOOOhDDO1BBO', 'full_symbol': 'P2/b2/a2/n', 'int_number': 50, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pbca': {'enc': '12bDODcODD0', 'full_symbol': 'P2_1/b2_1/c2_1/a', 'int_number': 61, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pbcm': {'enc': '12bOODcODD0', 'full_symbol': 'P2/b2_1/c2_1/m', 'int_number': 57, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pbcn': {'enc': '12bDDDcOOD0', 'full_symbol': 'P2_1/b2/c2_1/n', 'int_number': 60, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pca2_1': {'enc': '02bOODjDOO0', 'full_symbol': 'Pca2_1', 'int_number': 29, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pcc2': {'enc': '02bOOOjOOD0', 'full_symbol': 'Pcc2', 'int_number': 27, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pcca': {'enc': '12bDOOcOOD0', 'full_symbol': 'P2_1/c2/c2/a', 'int_number': 54, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pccm': {'enc': '12bOOOcOOD0', 'full_symbol': 'P2/c2/c2/m', 'int_number': 49, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pccn': {'enc': '12bDDOcODD0', 'full_symbol': 'P2_1/c2_1/c2/n', 'int_number': 56, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pm-3': {'enc': '13bOOOcOOOdOOO0', 'full_symbol': 'P2/m-3', 'int_number': 200, 'order': 24, 'patterson_symmetry': 'Pm-3', 'point_group': 'm-3'}, 'Pm-3m': {'enc': '14bOOOcOOOdOOOeOOO0', 'full_symbol': 'P4/m-32/m', 'int_number': 221, 'order': 48, 'patterson_symmetry': 'Pm-3m', 'point_group': 'm-3m'}, 'Pm-3n': {'enc': '14bOOOcOOOdOOOeDDD0', 'full_symbol': 'P4_2/m-32/n', 'int_number': 223, 'order': 48, 'patterson_symmetry': 'Pm-3m', 'point_group': 'm-3m'}, 'Pma2': {'enc': '02bOOOjDOO0', 'full_symbol': 'Pma2', 'int_number': 28, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pmc2_1': {'enc': '02bOODjOOD0', 'full_symbol': 'Pmc2_1', 'int_number': 26, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pmm2': {'enc': '02bOOOjOOO0', 'full_symbol': 'Pmm2', 'int_number': 25, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pmma': {'enc': '12bDOOcOOO0', 'full_symbol': 'P2_1/m2/m2/a', 'int_number': 51, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pmmm': {'enc': '12bOOOcOOO0', 'full_symbol': 'P2/m2/m2/m', 'int_number': 47, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pmmn': {'enc': '03bOOOcDDOhDDO1BBO', 'full_symbol': 'P2_1/m2_1/m2/n', 'int_number': 59, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pmn2_1': {'enc': '02bDODjDOD0', 'full_symbol': 'Pmn2_1', 'int_number': 31, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pmna': {'enc': '12bDODcDOD0', 'full_symbol': 'P2/m2/n2_1/a', 'int_number': 53, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pn-3': {'enc': '04bOOOcOOOdOOOhDDD1YYY', 'full_symbol': 'P2/n-3', 'int_number': 201, 'order': 24, 'patterson_symmetry': 'Pm-3', 'point_group': 'm-3'}, 'Pn-3m': {'enc': '05bOOOcOOOdOOOeDDDhDDD1YYY', 'full_symbol': 'P4_2/n-32/m', 'int_number': 224, 'order': 48, 'patterson_symmetry': 'Pm-3m', 'point_group': 'm-3m'}, 'Pn-3n': {'enc': '05bOOOcOOOdOOOeOOOhDDD1YYY', 'full_symbol': 'P4/n-32/n', 'int_number': 222, 'order': 48, 'patterson_symmetry': 'Pm-3m', 'point_group': 'm-3m'}, 'Pna2_1': {'enc': '02bOODjDDO0', 'full_symbol': 'Pna2_1', 'int_number': 33, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pnc2': {'enc': '02bOOOjODD0', 'full_symbol': 'Pnc2', 'int_number': 30, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pnma': {'enc': '12bDODcODO0', 'full_symbol': 'P2_1/n2_1/m2_1/a', 'int_number': 62, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pnn2': {'enc': '02bOOOjDDD0', 'full_symbol': 'Pnn2', 'int_number': 34, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pnna': {'enc': '12bDOOcDDD0', 'full_symbol': 'P2/n2_1/n2/a', 'int_number': 52, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pnnm': {'enc': '12bOOOcDDD0', 'full_symbol': 'P2_1/n2_1/n2/m', 'int_number': 58, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pnnn': {'enc': '03bOOOcOOOhDDD1BBB', 'full_symbol': 'P2/n2/n2/n', 'int_number': 48, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'R-3': {'enc': '12aECCnOOO0', 'full_symbol': 'R-3', 'int_number': 148, 'order': 18, 'patterson_symmetry': 'R-3', 'point_group': '-3'}, 'R-3c': {'enc': '13aECCnOOOeOOD0', 'full_symbol': 'R-32/c', 'int_number': 167, 'order': 36, 'patterson_symmetry': 'R-3m', 'point_group': '-3m'}, 'R-3m': {'enc': '13aECCnOOOeOOO0', 'full_symbol': 'R-32/m', 'int_number': 166, 'order': 36, 'patterson_symmetry': 'R-3m', 'point_group': '-3m'}, 'R3': {'enc': '02aECCnOOO0', 'full_symbol': 'R3', 'int_number': 146, 'order': 9, 'patterson_symmetry': 'R-3', 'point_group': '3'}, 'R32': {'enc': '03aECCnOOOeOOO0', 'full_symbol': 'R32', 'int_number': 155, 'order': 18, 'patterson_symmetry': 'R-3m', 'point_group': '32'}, 'R3c': {'enc': '03aECCnOOOkOOD0', 'full_symbol': 'R3c', 'int_number': 161, 'order': 18, 'patterson_symmetry': 'R-3m', 'point_group': '3m'}, 'R3m': {'enc': '03aECCnOOOkOOO0', 'full_symbol': 'R3m', 'int_number': 160, 'order': 18, 'patterson_symmetry': 'R-3m', 'point_group': '3m'}}[source]
                                                                                    +sg_encoding = {'Aba2': {'enc': '03aODDbOOOjDDO0', 'full_symbol': 'Aea2', 'int_number': 41, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Abm2': {'enc': '03aODDbOOOjODO0', 'full_symbol': 'Aem2', 'int_number': 39, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Aea2': {'enc': '03aODDbOOOjDDO0', 'full_symbol': 'Aea2', 'int_number': 41, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Aem2': {'enc': '03aODDbOOOjODO0', 'full_symbol': 'Aem2', 'int_number': 39, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Ama2': {'enc': '03aODDbOOOjDOO0', 'full_symbol': 'Ama2', 'int_number': 40, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Amm2': {'enc': '03aODDbOOOjOOO0', 'full_symbol': 'Amm2', 'int_number': 38, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'C12/c1': {'enc': '12aDDOcOOD0', 'full_symbol': 'C12/c1', 'int_number': 15, 'order': 8, 'patterson_symmetry': 'C12/m1', 'point_group': '2/m'}, 'C12/m1': {'enc': '12aDDOcOOO0', 'full_symbol': 'C12/m1', 'int_number': 12, 'order': 8, 'patterson_symmetry': 'C12/m1', 'point_group': '2/m'}, 'C121': {'enc': '02aDDOcOOO0', 'full_symbol': 'C121', 'int_number': 5, 'order': 4, 'patterson_symmetry': 'C12/m1', 'point_group': '2'}, 'C1c1': {'enc': '02aDDOjOOD0', 'full_symbol': 'C1c1', 'int_number': 9, 'order': 4, 'patterson_symmetry': 'C12/m1', 'point_group': 'm'}, 'C1m1': {'enc': '02aDDOjOOO0', 'full_symbol': 'C1m1', 'int_number': 8, 'order': 4, 'patterson_symmetry': 'C12/m1', 'point_group': 'm'}, 'C222': {'enc': '03aDDObOOOcOOO0', 'full_symbol': 'C222', 'int_number': 21, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': '222'}, 'C222_1': {'enc': '03aDDObOODcOOD0', 'full_symbol': 'C222_1', 'int_number': 20, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': '222'}, 'Ccc2': {'enc': '03aDDObOOOjOOD0', 'full_symbol': 'Ccc2', 'int_number': 37, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': 'mm2'}, 'Ccca': {'enc': '04aDDObDDOcOOOhODD1OBB', 'full_symbol': 'C2/c2/c2/e', 'int_number': 68, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Ccce': {'enc': '04aDDObDDOcOOOhODD1OBB', 'full_symbol': 'C2/c2/c2/e', 'int_number': 68, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cccm': {'enc': '13aDDObOOOcOOD0', 'full_symbol': 'C2/c2/c2/m', 'int_number': 66, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmc2_1': {'enc': '03aDDObOODjOOD0', 'full_symbol': 'Cmc2_1', 'int_number': 36, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': 'mm2'}, 'Cmce': {'enc': '13aDDObODDcODD0', 'full_symbol': 'C2/m2/c2_1/e', 'int_number': 64, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmcm': {'enc': '13aDDObOODcOOD0', 'full_symbol': 'C2/m2/c2_1/m', 'int_number': 63, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmm2': {'enc': '03aDDObOOOjOOO0', 'full_symbol': 'Cmm2', 'int_number': 35, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': 'mm2'}, 'Cmma': {'enc': '13aDDObODOcODO0', 'full_symbol': 'C2/m2/m2/e', 'int_number': 67, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmme': {'enc': '13aDDObODOcODO0', 'full_symbol': 'C2/m2/m2/e', 'int_number': 67, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmmm': {'enc': '13aDDObOOOcOOO0', 'full_symbol': 'C2/m2/m2/m', 'int_number': 65, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'F-43c': {'enc': '06aODDaDODbOOOcOOOdOOOlDDD0', 'full_symbol': 'F-43c', 'int_number': 219, 'order': 96, 'patterson_symmetry': 'Fm-3m', 'point_group': '-43m'}, 'F-43m': {'enc': '06aODDaDODbOOOcOOOdOOOlOOO0', 'full_symbol': 'F-43m', 'int_number': 216, 'order': 96, 'patterson_symmetry': 'Fm-3m', 'point_group': '-43m'}, 'F222': {'enc': '04aODDaDODbOOOcOOO0', 'full_symbol': 'F222', 'int_number': 22, 'order': 16, 'patterson_symmetry': 'Fmmm', 'point_group': '222'}, 'F23': {'enc': '05aODDaDODbOOOcOOOdOOO0', 'full_symbol': 'F23', 'int_number': 196, 'order': 48, 'patterson_symmetry': 'Fm-3', 'point_group': '23'}, 'F432': {'enc': '06aODDaDODbOOOcOOOdOOOeOOO0', 'full_symbol': 'F432', 'int_number': 209, 'order': 96, 'patterson_symmetry': 'Fm-3m', 'point_group': '432'}, 'F4_132': {'enc': '06aODDaDODbODDcDDOdOOOeFBF0', 'full_symbol': 'F4_132', 'int_number': 210, 'order': 96, 'patterson_symmetry': 'Fm-3m', 'point_group': '432'}, 'Fd-3': {'enc': '06aODDaDODbOOOcOOOdOOOhBBB1ZZZ', 'full_symbol': 'F2/d-3', 'int_number': 203, 'order': 96, 'patterson_symmetry': 'Fm-3', 'point_group': 'm-3'}, 'Fd-3c': {'enc': '07aODDaDODbODDcDDOdOOOeFBFhFFF1XXX', 'full_symbol': 'F4_1/d-32/c', 'int_number': 228, 'order': 192, 'patterson_symmetry': 'Fm-3m', 'point_group': 'm-3m'}, 'Fd-3m': {'enc': '07aODDaDODbODDcDDOdOOOeFBFhBBB1ZZZ', 'full_symbol': 'F4_1/d-32/m', 'int_number': 227, 'order': 192, 'patterson_symmetry': 'Fm-3m', 'point_group': 'm-3m'}, 'Fdd2': {'enc': '04aODDaDODbOOOjBBB0', 'full_symbol': 'Fdd2', 'int_number': 43, 'order': 16, 'patterson_symmetry': 'Fmmm', 'point_group': 'mm2'}, 'Fddd': {'enc': '05aODDaDODbOOOcOOOhBBB1ZZZ', 'full_symbol': 'F2/d2/d2/d', 'int_number': 70, 'order': 32, 'patterson_symmetry': 'Fmmm', 'point_group': 'mmm'}, 'Fm-3': {'enc': '15aODDaDODbOOOcOOOdOOO0', 'full_symbol': 'F2/m-3', 'int_number': 202, 'order': 96, 'patterson_symmetry': 'Fm-3', 'point_group': 'm-3'}, 'Fm-3c': {'enc': '16aODDaDODbOOOcOOOdOOOeDDD0', 'full_symbol': 'F4/m-32/c', 'int_number': 226, 'order': 192, 'patterson_symmetry': 'Fm-3m', 'point_group': 'm-3m'}, 'Fm-3m': {'enc': '16aODDaDODbOOOcOOOdOOOeOOO0', 'full_symbol': 'F4/m-32/m', 'int_number': 225, 'order': 192, 'patterson_symmetry': 'Fm-3m', 'point_group': 'm-3m'}, 'Fmm2': {'enc': '04aODDaDODbOOOjOOO0', 'full_symbol': 'Fmm2', 'int_number': 42, 'order': 16, 'patterson_symmetry': 'Fmmm', 'point_group': 'mm2'}, 'Fmmm': {'enc': '14aODDaDODbOOOcOOO0', 'full_symbol': 'F2/m2/m2/m', 'int_number': 69, 'order': 32, 'patterson_symmetry': 'Fmmm', 'point_group': 'mmm'}, 'I-4': {'enc': '03aDDDbOOOmOOO0', 'full_symbol': 'I-4', 'int_number': 82, 'order': 8, 'patterson_symmetry': 'I4/m', 'point_group': '-4'}, 'I-42d': {'enc': '04aDDDbOOOmOOOcDOF0', 'full_symbol': 'I-42d', 'int_number': 122, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '-42m'}, 'I-42m': {'enc': '04aDDDbOOOmOOOcOOO0', 'full_symbol': 'I-42m', 'int_number': 121, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '-42m'}, 'I-43d': {'enc': '05aDDDbDODcODDdOOOlBBB0', 'full_symbol': 'I-43d', 'int_number': 220, 'order': 48, 'patterson_symmetry': 'Im-3m', 'point_group': '-43m'}, 'I-43m': {'enc': '05aDDDbOOOcOOOdOOOlOOO0', 'full_symbol': 'I-43m', 'int_number': 217, 'order': 48, 'patterson_symmetry': 'Im-3m', 'point_group': '-43m'}, 'I-4c2': {'enc': '04aDDDbOOOmOOOjOOD0', 'full_symbol': 'I-4c2', 'int_number': 120, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '-4m2'}, 'I-4m2': {'enc': '04aDDDbOOOmOOOjOOO0', 'full_symbol': 'I-4m2', 'int_number': 119, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '-4m2'}, 'I222': {'enc': '03aDDDbOOOcOOO0', 'full_symbol': 'I222', 'int_number': 23, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': '222'}, 'I23': {'enc': '04aDDDbOOOcOOOdOOO0', 'full_symbol': 'I23', 'int_number': 197, 'order': 24, 'patterson_symmetry': 'Im-3', 'point_group': '23'}, 'I2_12_12_1': {'enc': '03aDDDbDODcODD0', 'full_symbol': 'I2_12_12_1', 'int_number': 24, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': '222'}, 'I2_13': {'enc': '04aDDDbDODcODDdOOO0', 'full_symbol': 'I2_13', 'int_number': 199, 'order': 24, 'patterson_symmetry': 'Im-3', 'point_group': '23'}, 'I4': {'enc': '03aDDDbOOOgOOO0', 'full_symbol': 'I4', 'int_number': 79, 'order': 8, 'patterson_symmetry': 'I4/m', 'point_group': '4'}, 'I4/m': {'enc': '13aDDDbOOOgOOO0', 'full_symbol': 'I4/m', 'int_number': 87, 'order': 16, 'patterson_symmetry': 'I4/m', 'point_group': '4/m'}, 'I4/mcm': {'enc': '14aDDDbOOOgOOOcOOD0', 'full_symbol': 'I4/m2/c2/m', 'int_number': 140, 'order': 32, 'patterson_symmetry': 'I4/mmm', 'point_group': '4/mmm'}, 'I4/mmm': {'enc': '14aDDDbOOOgOOOcOOO0', 'full_symbol': 'I4/m2/m2/m', 'int_number': 139, 'order': 32, 'patterson_symmetry': 'I4/mmm', 'point_group': '4/mmm'}, 'I422': {'enc': '04aDDDbOOOgOOOcOOO0', 'full_symbol': 'I422', 'int_number': 97, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '422'}, 'I432': {'enc': '05aDDDbOOOcOOOdOOOeOOO0', 'full_symbol': 'I432', 'int_number': 211, 'order': 48, 'patterson_symmetry': 'Im-3m', 'point_group': '432'}, 'I4_1': {'enc': '03aDDDbDDDgODB0', 'full_symbol': 'I4_1', 'int_number': 80, 'order': 8, 'patterson_symmetry': 'I4/m', 'point_group': '4'}, 'I4_1/a': {'enc': '04aDDDbDDDgODBhODB1OYZ', 'full_symbol': 'I4_1/a', 'int_number': 88, 'order': 16, 'patterson_symmetry': 'I4/m', 'point_group': '4/m'}, 'I4_1/acd': {'enc': '05aDDDbDDDgODBcDOBhODB1OBZ', 'full_symbol': 'I4_1/a2/c2/d', 'int_number': 142, 'order': 32, 'patterson_symmetry': 'I4/mmm', 'point_group': '4/mmm'}, 'I4_1/amd': {'enc': '05aDDDbDDDgODBcDOFhODB1OBZ', 'full_symbol': 'I4_1/a2/m2/d', 'int_number': 141, 'order': 32, 'patterson_symmetry': 'I4/mmm', 'point_group': '4/mmm'}, 'I4_122': {'enc': '04aDDDbDDDgODBcDOF0', 'full_symbol': 'I4_122', 'int_number': 98, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '422'}, 'I4_132': {'enc': '05aDDDbDODcODDdOOOeFBB0', 'full_symbol': 'I4_132', 'int_number': 214, 'order': 48, 'patterson_symmetry': 'Im-3m', 'point_group': '432'}, 'I4_1cd': {'enc': '04aDDDbDDDgODBjOOD0', 'full_symbol': 'I4_1cd', 'int_number': 110, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '4mm'}, 'I4_1md': {'enc': '04aDDDbDDDgODBjOOO0', 'full_symbol': 'I4_1md', 'int_number': 109, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '4mm'}, 'I4cm': {'enc': '04aDDDbOOOgOOOjOOD0', 'full_symbol': 'I4cm', 'int_number': 108, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '4mm'}, 'I4mm': {'enc': '04aDDDbOOOgOOOjOOO0', 'full_symbol': 'I4mm', 'int_number': 107, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '4mm'}, 'Ia-3': {'enc': '14aDDDbDODcODDdOOO0', 'full_symbol': 'I2_1/a-3', 'int_number': 206, 'order': 48, 'patterson_symmetry': 'Im-3', 'point_group': 'm-3'}, 'Ia-3d': {'enc': '15aDDDbDODcODDdOOOeFBB0', 'full_symbol': 'I4_1/a-32/d', 'int_number': 230, 'order': 96, 'patterson_symmetry': 'Im-3m', 'point_group': 'm-3m'}, 'Iba2': {'enc': '03aDDDbOOOjDDO0', 'full_symbol': 'Iba2', 'int_number': 45, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': 'mm2'}, 'Ibam': {'enc': '13aDDDbOOOcDDO0', 'full_symbol': 'I2/b2/a2/m', 'int_number': 72, 'order': 16, 'patterson_symmetry': 'Immm', 'point_group': 'mmm'}, 'Ibca': {'enc': '13aDDDbDODcODD0', 'full_symbol': 'I2_1/b2_1/c2_1/a', 'int_number': 73, 'order': 16, 'patterson_symmetry': 'Immm', 'point_group': 'mmm'}, 'Im-3': {'enc': '14aDDDbOOOcOOOdOOO0', 'full_symbol': 'I2/m-3', 'int_number': 204, 'order': 48, 'patterson_symmetry': 'Im-3', 'point_group': 'm-3'}, 'Im-3m': {'enc': '15aDDDbOOOcOOOdOOOeOOO0', 'full_symbol': 'I4/m-32/m', 'int_number': 229, 'order': 96, 'patterson_symmetry': 'Im-3m', 'point_group': 'm-3m'}, 'Ima2': {'enc': '03aDDDbOOOjDOO0', 'full_symbol': 'Ima2', 'int_number': 46, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': 'mm2'}, 'Imm2': {'enc': '03aDDDbOOOjOOO0', 'full_symbol': 'Imm2', 'int_number': 44, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': 'mm2'}, 'Imma': {'enc': '13aDDDbODOcODO0', 'full_symbol': 'I2_1/m2_1/m2_1/a', 'int_number': 74, 'order': 16, 'patterson_symmetry': 'Immm', 'point_group': 'mmm'}, 'Immm': {'enc': '13aDDDbOOOcOOO0', 'full_symbol': 'I2/m2/m2/m', 'int_number': 71, 'order': 16, 'patterson_symmetry': 'Immm', 'point_group': 'mmm'}, 'P-1': {'enc': '100', 'full_symbol': 'P-1', 'int_number': 2, 'order': 2, 'patterson_symmetry': 'P-1', 'point_group': '-1'}, 'P-3': {'enc': '11nOOO0', 'full_symbol': 'P-3', 'int_number': 147, 'order': 6, 'patterson_symmetry': 'P-3', 'point_group': '-3'}, 'P-31c': {'enc': '12nOOOfOOD0', 'full_symbol': 'P-312/c', 'int_number': 163, 'order': 12, 'patterson_symmetry': 'P-31m', 'point_group': '-31m'}, 'P-31m': {'enc': '12nOOOfOOO0', 'full_symbol': 'P-312/m', 'int_number': 162, 'order': 12, 'patterson_symmetry': 'P-31m', 'point_group': '-31m'}, 'P-3c1': {'enc': '12nOOOeOOD0', 'full_symbol': 'P-32/c1', 'int_number': 165, 'order': 12, 'patterson_symmetry': 'P-3m1', 'point_group': '-3m1'}, 'P-3m1': {'enc': '12nOOOeOOO0', 'full_symbol': 'P-32/m1', 'int_number': 164, 'order': 12, 'patterson_symmetry': 'P-3m1', 'point_group': '-3m1'}, 'P-4': {'enc': '02bOOOmOOO0', 'full_symbol': 'P-4', 'int_number': 81, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '-4'}, 'P-42_1c': {'enc': '03bOOOmOOOcDDD0', 'full_symbol': 'P-42_1c', 'int_number': 114, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-42_1m': {'enc': '03bOOOmOOOcDDO0', 'full_symbol': 'P-42_1m', 'int_number': 113, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-42c': {'enc': '03bOOOmOOOcOOD0', 'full_symbol': 'P-42c', 'int_number': 112, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-42m': {'enc': '03bOOOmOOOcOOO0', 'full_symbol': 'P-42m', 'int_number': 111, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-43m': {'enc': '04bOOOcOOOdOOOlOOO0', 'full_symbol': 'P-43m', 'int_number': 215, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '-43m'}, 'P-43n': {'enc': '04bOOOcOOOdOOOlDDD0', 'full_symbol': 'P-43n', 'int_number': 218, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '-43m'}, 'P-4b2': {'enc': '03bOOOmOOOjDDO0', 'full_symbol': 'P-4b2', 'int_number': 117, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-4m2'}, 'P-4c2': {'enc': '03bOOOmOOOjOOD0', 'full_symbol': 'P-4c2', 'int_number': 116, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-4m2'}, 'P-4m2': {'enc': '03bOOOmOOOjOOO0', 'full_symbol': 'P-4m2', 'int_number': 115, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-4m2'}, 'P-4n2': {'enc': '03bOOOmOOOjDDD0', 'full_symbol': 'P-4n2', 'int_number': 118, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-4m2'}, 'P-6': {'enc': '02nOOOiOOO0', 'full_symbol': 'P-6', 'int_number': 174, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '-6'}, 'P-62c': {'enc': '03nOOOiOODeOOO0', 'full_symbol': 'P-62c', 'int_number': 190, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '-62m'}, 'P-62m': {'enc': '03nOOOiOOOeOOO0', 'full_symbol': 'P-62m', 'int_number': 189, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '-62m'}, 'P-6c2': {'enc': '03nOOOiOODkOOD0', 'full_symbol': 'P-6c2', 'int_number': 188, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '-6m2'}, 'P-6m2': {'enc': '03nOOOiOOOkOOO0', 'full_symbol': 'P-6m2', 'int_number': 187, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '-6m2'}, 'P1': {'enc': '000', 'full_symbol': 'P1', 'int_number': 1, 'order': 1, 'patterson_symmetry': 'P-1', 'point_group': '1'}, 'P12/c1': {'enc': '11cOOD0', 'full_symbol': 'P12/c1', 'int_number': 13, 'order': 4, 'patterson_symmetry': 'P12/m1', 'point_group': '2/m'}, 'P12/m1': {'enc': '11cOOO0', 'full_symbol': 'P12/m1', 'int_number': 10, 'order': 4, 'patterson_symmetry': 'P12/m1', 'point_group': '2/m'}, 'P121': {'enc': '01cOOO0', 'full_symbol': 'P121', 'int_number': 3, 'order': 2, 'patterson_symmetry': 'P12/m1', 'point_group': '2'}, 'P12_1/c1': {'enc': '11cODD0', 'full_symbol': 'P12_1/c1', 'int_number': 14, 'order': 4, 'patterson_symmetry': 'P12/m1', 'point_group': '2/m'}, 'P12_1/m1': {'enc': '11cODO0', 'full_symbol': 'P12_1/m1', 'int_number': 11, 'order': 4, 'patterson_symmetry': 'P12/m1', 'point_group': '2/m'}, 'P12_11': {'enc': '01cODO0', 'full_symbol': 'P12_11', 'int_number': 4, 'order': 2, 'patterson_symmetry': 'P12/m1', 'point_group': '2'}, 'P1c1': {'enc': '01jOOD0', 'full_symbol': 'P1c1', 'int_number': 7, 'order': 2, 'patterson_symmetry': 'P12/m1', 'point_group': 'm'}, 'P1m1': {'enc': '01jOOO0', 'full_symbol': 'P1m1', 'int_number': 6, 'order': 2, 'patterson_symmetry': 'P12/m1', 'point_group': 'm'}, 'P222': {'enc': '02bOOOcOOO0', 'full_symbol': 'P222', 'int_number': 16, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': '222'}, 'P222_1': {'enc': '02bOODcOOD0', 'full_symbol': 'P222_1', 'int_number': 17, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': '222'}, 'P23': {'enc': '03bOOOcOOOdOOO0', 'full_symbol': 'P23', 'int_number': 195, 'order': 12, 'patterson_symmetry': 'Pm-3', 'point_group': '23'}, 'P2_12_12': {'enc': '02bOOOcDDO0', 'full_symbol': 'P2_12_12', 'int_number': 18, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': '222'}, 'P2_12_12_1': {'enc': '02bDODcODD0', 'full_symbol': 'P2_12_12_1', 'int_number': 19, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': '222'}, 'P2_13': {'enc': '03bDODcODDdOOO0', 'full_symbol': 'P2_13', 'int_number': 198, 'order': 12, 'patterson_symmetry': 'Pm-3', 'point_group': '23'}, 'P3': {'enc': '01nOOO0', 'full_symbol': 'P3', 'int_number': 143, 'order': 3, 'patterson_symmetry': 'P-3', 'point_group': '3'}, 'P312': {'enc': '02nOOOfOOO0', 'full_symbol': 'P312', 'int_number': 149, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '312'}, 'P31c': {'enc': '02nOOOlOOD0', 'full_symbol': 'P31c', 'int_number': 159, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '31m'}, 'P31m': {'enc': '02nOOOlOOO0', 'full_symbol': 'P31m', 'int_number': 157, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '31m'}, 'P321': {'enc': '02nOOOeOOO0', 'full_symbol': 'P321', 'int_number': 150, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '321'}, 'P3_1': {'enc': '01nOOC0', 'full_symbol': 'P3_1', 'int_number': 144, 'order': 3, 'patterson_symmetry': 'P-3', 'point_group': '3'}, 'P3_112': {'enc': '02nOOCfOOE0', 'full_symbol': 'P3_112', 'int_number': 151, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '312'}, 'P3_121': {'enc': '02nOOCeOOO0', 'full_symbol': 'P3_121', 'int_number': 152, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '321'}, 'P3_2': {'enc': '01nOOE0', 'full_symbol': 'P3_2', 'int_number': 145, 'order': 3, 'patterson_symmetry': 'P-3', 'point_group': '3'}, 'P3_212': {'enc': '02nOOEfOOC0', 'full_symbol': 'P3_212', 'int_number': 153, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '312'}, 'P3_221': {'enc': '02nOOEeOOO0', 'full_symbol': 'P3_221', 'int_number': 154, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '321'}, 'P3c1': {'enc': '02nOOOkOOD0', 'full_symbol': 'P3c1', 'int_number': 158, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '3m1'}, 'P3m1': {'enc': '02nOOOkOOO0', 'full_symbol': 'P3m1', 'int_number': 156, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '3m1'}, 'P4': {'enc': '02bOOOgOOO0', 'full_symbol': 'P4', 'int_number': 75, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '4'}, 'P4/m': {'enc': '12bOOOgOOO0', 'full_symbol': 'P4/m', 'int_number': 83, 'order': 8, 'patterson_symmetry': 'P4/m', 'point_group': '4/m'}, 'P4/mbm': {'enc': '13bOOOgOOOcDDO0', 'full_symbol': 'P4/m2_1/b2/m', 'int_number': 127, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/mcc': {'enc': '13bOOOgOOOcOOD0', 'full_symbol': 'P4/m2/c2/c', 'int_number': 124, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/mmm': {'enc': '13bOOOgOOOcOOO0', 'full_symbol': 'P4/m2/m2/m', 'int_number': 123, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/mnc': {'enc': '13bOOOgOOOcDDD0', 'full_symbol': 'P4/m2_1/n2/c', 'int_number': 128, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/n': {'enc': '03bOOOgDDOhDDO1YBO', 'full_symbol': 'P4/n', 'int_number': 85, 'order': 8, 'patterson_symmetry': 'P4/m', 'point_group': '4/m'}, 'P4/nbm': {'enc': '04bOOOgOOOcOOOhDDO1YYO', 'full_symbol': 'P4/n2/b2/m', 'int_number': 125, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/ncc': {'enc': '04bOOOgDDOcDDDhDDO1YBO', 'full_symbol': 'P4/n2_1/c2/c', 'int_number': 130, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/nmm': {'enc': '04bOOOgDDOcDDOhDDO1YBO', 'full_symbol': 'P4/n2_1/m2/m', 'int_number': 129, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/nnc': {'enc': '04bOOOgOOOcOOOhDDD1YYY', 'full_symbol': 'P4/n2/n2/c', 'int_number': 126, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P422': {'enc': '03bOOOgOOOcOOO0', 'full_symbol': 'P422', 'int_number': 89, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P42_12': {'enc': '03bOOOgDDOcDDO0', 'full_symbol': 'P42_12', 'int_number': 90, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P432': {'enc': '04bOOOcOOOdOOOeOOO0', 'full_symbol': 'P432', 'int_number': 207, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '432'}, 'P4_1': {'enc': '02bOODgOOB0', 'full_symbol': 'P4_1', 'int_number': 76, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '4'}, 'P4_122': {'enc': '03bOODgOOBcOOO0', 'full_symbol': 'P4_122', 'int_number': 91, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_12_12': {'enc': '03bOODgDDBcDDB0', 'full_symbol': 'P4_12_12', 'int_number': 92, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_132': {'enc': '04bDODcODDdOOOeFBB0', 'full_symbol': 'P4_132', 'int_number': 213, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '432'}, 'P4_2': {'enc': '02bOOOgOOD0', 'full_symbol': 'P4_2', 'int_number': 77, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '4'}, 'P4_2/m': {'enc': '12bOOOgOOD0', 'full_symbol': 'P4_2/m', 'int_number': 84, 'order': 8, 'patterson_symmetry': 'P4/m', 'point_group': '4/m'}, 'P4_2/mbc': {'enc': '13bOOOgOODcDDO0', 'full_symbol': 'P4_2/m2_1/b2/c', 'int_number': 135, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/mcm': {'enc': '13bOOOgOODcOOD0', 'full_symbol': 'P4_2/m2/c2/m', 'int_number': 132, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/mmc': {'enc': '13bOOOgOODcOOO0', 'full_symbol': 'P4_2/m2/m2/c', 'int_number': 131, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/mnm': {'enc': '13bOOOgDDDcDDD0', 'full_symbol': 'P4_2/m2_1/n2/m', 'int_number': 136, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/n': {'enc': '03bOOOgDDDhDDD1YYY', 'full_symbol': 'P4_2/n', 'int_number': 86, 'order': 8, 'patterson_symmetry': 'P4/m', 'point_group': '4/m'}, 'P4_2/nbc': {'enc': '04bOOOgDDDcOODhDDD1YBY', 'full_symbol': 'P4_2/n2/b2/c', 'int_number': 133, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/ncm': {'enc': '04bOOOgDDDcDDOhDDD1YBY', 'full_symbol': 'P4_2/n2_1/c2/m', 'int_number': 138, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/nmc': {'enc': '04bOOOgDDDcDDDhDDD1YBY', 'full_symbol': 'P4_2/n2_1/m2/c', 'int_number': 137, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/nnm': {'enc': '04bOOOgDDDcOOOhDDD1YBY', 'full_symbol': 'P4_2/n2/n2/m', 'int_number': 134, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_222': {'enc': '03bOOOgOODcOOO0', 'full_symbol': 'P4_222', 'int_number': 93, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_22_12': {'enc': '03bOOOgDDDcDDD0', 'full_symbol': 'P4_22_12', 'int_number': 94, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_232': {'enc': '04bOOOcOOOdOOOeDDD0', 'full_symbol': 'P4_232', 'int_number': 208, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '432'}, 'P4_2bc': {'enc': '03bOOOgOODjDDO0', 'full_symbol': 'P4_2bc', 'int_number': 106, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4_2cm': {'enc': '03bOOOgOODjOOD0', 'full_symbol': 'P4_2cm', 'int_number': 101, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4_2mc': {'enc': '03bOOOgOODjOOO0', 'full_symbol': 'P4_2mc', 'int_number': 105, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4_2nm': {'enc': '03bOOOgDDDjDDD0', 'full_symbol': 'P4_2nm', 'int_number': 102, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4_3': {'enc': '02bOODgOOF0', 'full_symbol': 'P4_3', 'int_number': 78, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '4'}, 'P4_322': {'enc': '03bOODgOOFcOOO0', 'full_symbol': 'P4_322', 'int_number': 95, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_32_12': {'enc': '03bOODgDDFcDDF0', 'full_symbol': 'P4_32_12', 'int_number': 96, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_332': {'enc': '04bDODcODDdOOOeBFF0', 'full_symbol': 'P4_332', 'int_number': 212, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '432'}, 'P4bm': {'enc': '03bOOOgOOOjDDO0', 'full_symbol': 'P4bm', 'int_number': 100, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4cc': {'enc': '03bOOOgOOOjOOD0', 'full_symbol': 'P4cc', 'int_number': 103, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4mm': {'enc': '03bOOOgOOOjOOO0', 'full_symbol': 'P4mm', 'int_number': 99, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4nc': {'enc': '03bOOOgOOOjDDD0', 'full_symbol': 'P4nc', 'int_number': 104, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P6': {'enc': '02nOOObOOO0', 'full_symbol': 'P6', 'int_number': 168, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6/m': {'enc': '12nOOObOOO0', 'full_symbol': 'P6/m', 'int_number': 175, 'order': 12, 'patterson_symmetry': 'P6/m', 'point_group': '6/m'}, 'P6/mcc': {'enc': '13nOOObOOOeOOD0', 'full_symbol': 'P6/m2/c2/c', 'int_number': 192, 'order': 24, 'patterson_symmetry': 'P6/mmm', 'point_group': '6/mmm'}, 'P6/mmm': {'enc': '13nOOObOOOeOOO0', 'full_symbol': 'P6/m2/m2/m', 'int_number': 191, 'order': 24, 'patterson_symmetry': 'P6/mmm', 'point_group': '6/mmm'}, 'P622': {'enc': '03nOOObOOOeOOO0', 'full_symbol': 'P622', 'int_number': 177, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_1': {'enc': '02nOOCbOOD0', 'full_symbol': 'P6_1', 'int_number': 169, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_122': {'enc': '03nOOCbOODeOOC0', 'full_symbol': 'P6_122', 'int_number': 178, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_2': {'enc': '02nOOEbOOO0', 'full_symbol': 'P6_2', 'int_number': 171, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_222': {'enc': '03nOOEbOOOeOOE0', 'full_symbol': 'P6_222', 'int_number': 180, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_3': {'enc': '02nOOObOOD0', 'full_symbol': 'P6_3', 'int_number': 173, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_3/m': {'enc': '12nOOObOOD0', 'full_symbol': 'P6_3/m', 'int_number': 176, 'order': 12, 'patterson_symmetry': 'P6/m', 'point_group': '6/m'}, 'P6_3/mcm': {'enc': '13nOOObOODeOOD0', 'full_symbol': 'P6_3/m2/c2/m', 'int_number': 193, 'order': 24, 'patterson_symmetry': 'P6/mmm', 'point_group': '6/mmm'}, 'P6_3/mmc': {'enc': '13nOOObOODeOOO0', 'full_symbol': 'P6_3/m2/m2/c', 'int_number': 194, 'order': 24, 'patterson_symmetry': 'P6/mmm', 'point_group': '6/mmm'}, 'P6_322': {'enc': '03nOOObOODeOOO0', 'full_symbol': 'P6_322', 'int_number': 182, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_3cm': {'enc': '03nOOObOODkOOD0', 'full_symbol': 'P6_3cm', 'int_number': 185, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '6mm'}, 'P6_3mc': {'enc': '03nOOObOODkOOO0', 'full_symbol': 'P6_3mc', 'int_number': 186, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '6mm'}, 'P6_4': {'enc': '02nOOCbOOO0', 'full_symbol': 'P6_4', 'int_number': 172, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_422': {'enc': '03nOOCbOOOeOOC0', 'full_symbol': 'P6_422', 'int_number': 181, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_5': {'enc': '02nOOEbOOD0', 'full_symbol': 'P6_5', 'int_number': 170, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_522': {'enc': '03nOOEbOODeOOE0', 'full_symbol': 'P6_522', 'int_number': 179, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6cc': {'enc': '03nOOObOOOkOOD0', 'full_symbol': 'P6cc', 'int_number': 184, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '6mm'}, 'P6mm': {'enc': '03nOOObOOOkOOO0', 'full_symbol': 'P6mm', 'int_number': 183, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '6mm'}, 'Pa-3': {'enc': '13bDODcODDdOOO0', 'full_symbol': 'P2_1/a-3', 'int_number': 205, 'order': 24, 'patterson_symmetry': 'Pm-3', 'point_group': 'm-3'}, 'Pba2': {'enc': '02bOOOjDDO0', 'full_symbol': 'Pba2', 'int_number': 32, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pbam': {'enc': '12bOOOcDDO0', 'full_symbol': 'P2_1/b2_1/a2/m', 'int_number': 55, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pban': {'enc': '03bOOOcOOOhDDO1BBO', 'full_symbol': 'P2/b2/a2/n', 'int_number': 50, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pbca': {'enc': '12bDODcODD0', 'full_symbol': 'P2_1/b2_1/c2_1/a', 'int_number': 61, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pbcm': {'enc': '12bOODcODD0', 'full_symbol': 'P2/b2_1/c2_1/m', 'int_number': 57, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pbcn': {'enc': '12bDDDcOOD0', 'full_symbol': 'P2_1/b2/c2_1/n', 'int_number': 60, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pca2_1': {'enc': '02bOODjDOO0', 'full_symbol': 'Pca2_1', 'int_number': 29, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pcc2': {'enc': '02bOOOjOOD0', 'full_symbol': 'Pcc2', 'int_number': 27, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pcca': {'enc': '12bDOOcOOD0', 'full_symbol': 'P2_1/c2/c2/a', 'int_number': 54, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pccm': {'enc': '12bOOOcOOD0', 'full_symbol': 'P2/c2/c2/m', 'int_number': 49, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pccn': {'enc': '12bDDOcODD0', 'full_symbol': 'P2_1/c2_1/c2/n', 'int_number': 56, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pm-3': {'enc': '13bOOOcOOOdOOO0', 'full_symbol': 'P2/m-3', 'int_number': 200, 'order': 24, 'patterson_symmetry': 'Pm-3', 'point_group': 'm-3'}, 'Pm-3m': {'enc': '14bOOOcOOOdOOOeOOO0', 'full_symbol': 'P4/m-32/m', 'int_number': 221, 'order': 48, 'patterson_symmetry': 'Pm-3m', 'point_group': 'm-3m'}, 'Pm-3n': {'enc': '14bOOOcOOOdOOOeDDD0', 'full_symbol': 'P4_2/m-32/n', 'int_number': 223, 'order': 48, 'patterson_symmetry': 'Pm-3m', 'point_group': 'm-3m'}, 'Pma2': {'enc': '02bOOOjDOO0', 'full_symbol': 'Pma2', 'int_number': 28, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pmc2_1': {'enc': '02bOODjOOD0', 'full_symbol': 'Pmc2_1', 'int_number': 26, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pmm2': {'enc': '02bOOOjOOO0', 'full_symbol': 'Pmm2', 'int_number': 25, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pmma': {'enc': '12bDOOcOOO0', 'full_symbol': 'P2_1/m2/m2/a', 'int_number': 51, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pmmm': {'enc': '12bOOOcOOO0', 'full_symbol': 'P2/m2/m2/m', 'int_number': 47, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pmmn': {'enc': '03bOOOcDDOhDDO1BBO', 'full_symbol': 'P2_1/m2_1/m2/n', 'int_number': 59, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pmn2_1': {'enc': '02bDODjDOD0', 'full_symbol': 'Pmn2_1', 'int_number': 31, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pmna': {'enc': '12bDODcDOD0', 'full_symbol': 'P2/m2/n2_1/a', 'int_number': 53, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pn-3': {'enc': '04bOOOcOOOdOOOhDDD1YYY', 'full_symbol': 'P2/n-3', 'int_number': 201, 'order': 24, 'patterson_symmetry': 'Pm-3', 'point_group': 'm-3'}, 'Pn-3m': {'enc': '05bOOOcOOOdOOOeDDDhDDD1YYY', 'full_symbol': 'P4_2/n-32/m', 'int_number': 224, 'order': 48, 'patterson_symmetry': 'Pm-3m', 'point_group': 'm-3m'}, 'Pn-3n': {'enc': '05bOOOcOOOdOOOeOOOhDDD1YYY', 'full_symbol': 'P4/n-32/n', 'int_number': 222, 'order': 48, 'patterson_symmetry': 'Pm-3m', 'point_group': 'm-3m'}, 'Pna2_1': {'enc': '02bOODjDDO0', 'full_symbol': 'Pna2_1', 'int_number': 33, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pnc2': {'enc': '02bOOOjODD0', 'full_symbol': 'Pnc2', 'int_number': 30, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pnma': {'enc': '12bDODcODO0', 'full_symbol': 'P2_1/n2_1/m2_1/a', 'int_number': 62, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pnn2': {'enc': '02bOOOjDDD0', 'full_symbol': 'Pnn2', 'int_number': 34, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pnna': {'enc': '12bDOOcDDD0', 'full_symbol': 'P2/n2_1/n2/a', 'int_number': 52, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pnnm': {'enc': '12bOOOcDDD0', 'full_symbol': 'P2_1/n2_1/n2/m', 'int_number': 58, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pnnn': {'enc': '03bOOOcOOOhDDD1BBB', 'full_symbol': 'P2/n2/n2/n', 'int_number': 48, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'R-3': {'enc': '12aECCnOOO0', 'full_symbol': 'R-3', 'int_number': 148, 'order': 18, 'patterson_symmetry': 'R-3', 'point_group': '-3'}, 'R-3c': {'enc': '13aECCnOOOeOOD0', 'full_symbol': 'R-32/c', 'int_number': 167, 'order': 36, 'patterson_symmetry': 'R-3m', 'point_group': '-3m'}, 'R-3m': {'enc': '13aECCnOOOeOOO0', 'full_symbol': 'R-32/m', 'int_number': 166, 'order': 36, 'patterson_symmetry': 'R-3m', 'point_group': '-3m'}, 'R3': {'enc': '02aECCnOOO0', 'full_symbol': 'R3', 'int_number': 146, 'order': 9, 'patterson_symmetry': 'R-3', 'point_group': '3'}, 'R32': {'enc': '03aECCnOOOeOOO0', 'full_symbol': 'R32', 'int_number': 155, 'order': 18, 'patterson_symmetry': 'R-3m', 'point_group': '32'}, 'R3c': {'enc': '03aECCnOOOkOOD0', 'full_symbol': 'R3c', 'int_number': 161, 'order': 18, 'patterson_symmetry': 'R-3m', 'point_group': '3m'}, 'R3m': {'enc': '03aECCnOOOkOOO0', 'full_symbol': 'R3m', 'int_number': 160, 'order': 18, 'patterson_symmetry': 'R-3m', 'point_group': '3m'}}[source]
                                                                                    -property symmetry_ops: set[SymmOp][source]
                                                                                    +property symmetry_ops: set[SymmOp][source]

                                                                                    Full set of symmetry operations as matrices. Lazily initialized as generation sometimes takes a bit of time.

                                                                                    -to_pretty_string() → str[source]
                                                                                    +to_pretty_string() → str[source]
                                                                                    Returns:

                                                                                    A pretty string representation of the space group.

                                                                                    @@ -1490,19 +1490,19 @@

                                                                                    Submodules
                                                                                    -translations: ClassVar[dict[str, Fraction]] = {'A': Fraction(1, 6), 'B': Fraction(1, 4), 'C': Fraction(1, 3), 'D': Fraction(1, 2), 'E': Fraction(2, 3), 'F': Fraction(3, 4), 'G': Fraction(5, 6), 'O': Fraction(0, 1), 'X': Fraction(-3, 8), 'Y': Fraction(-1, 4), 'Z': Fraction(-1, 8)}[source]
                                                                                    +translations: ClassVar[dict[str, Fraction]] = {'A': Fraction(1, 6), 'B': Fraction(1, 4), 'C': Fraction(1, 3), 'D': Fraction(1, 2), 'E': Fraction(2, 3), 'F': Fraction(3, 4), 'G': Fraction(5, 6), 'O': Fraction(0, 1), 'X': Fraction(-3, 8), 'Y': Fraction(-1, 4), 'Z': Fraction(-1, 8)}[source]

                                                                                    -class SymmetryGroup[source]
                                                                                    +class SymmetryGroup[source]

                                                                                    Bases: Sequence, Stringify, ABC

                                                                                    Abstract class representing a symmetry group.

                                                                                    -is_subgroup(supergroup: SymmetryGroup) → bool[source]
                                                                                    +is_subgroup(supergroup: SymmetryGroup) → bool[source]

                                                                                    True if this group is a subgroup of the supplied group.

                                                                                    Parameters:
                                                                                    @@ -1519,7 +1519,7 @@

                                                                                    Submodules
                                                                                    -is_supergroup(subgroup: SymmetryGroup) → bool[source]
                                                                                    +is_supergroup(subgroup: SymmetryGroup) → bool[source]

                                                                                    True if this group is a supergroup of the supplied group.

                                                                                    Parameters:
                                                                                    @@ -1536,14 +1536,14 @@

                                                                                    Submodules
                                                                                    -abstract property symmetry_ops: set[SymmOp][source]
                                                                                    +abstract property symmetry_ops: set[SymmOp][source]

                                                                                    Returns: List of symmetry operations associated with the group.

                                                                                    -to_latex_string() → str[source]
                                                                                    +to_latex_string() → str[source]
                                                                                    Returns:

                                                                                    A latex formatted group symbol with proper subscripts and overlines.

                                                                                    @@ -1555,7 +1555,7 @@

                                                                                    Submodules
                                                                                    -in_array_list(array_list: list[ndarray] | ndarray, arr: ndarray, tol: float = 1e-05) → bool[source]
                                                                                    +in_array_list(array_list: list[ndarray] | ndarray, arr: ndarray, tol: float = 1e-05) → bool[source]

                                                                                    Extremely efficient nd-array comparison using numpy’s broadcasting. This function checks if a particular array a, is present in a list of arrays. It works for arrays of any size, e.g. even matrix searches.

                                                                                    @@ -1578,7 +1578,7 @@

                                                                                    Submodules
                                                                                    -sg_symbol_from_int_number(int_number: int, hexagonal: bool = True) → str[source]
                                                                                    +sg_symbol_from_int_number(int_number: int, hexagonal: bool = True) → str[source]

                                                                                    Obtains a SpaceGroup name from its international number.

                                                                                    Parameters:
                                                                                    @@ -1607,7 +1607,7 @@

                                                                                    Submodules
                                                                                    -class KPathBase(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05, *args, **kwargs)[source]
                                                                                    +class KPathBase(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05, *args, **kwargs)[source]

                                                                                    Bases: ABC

                                                                                    This is the base class for classes used to generate high-symmetry paths in reciprocal space (k-paths) for band structure calculations.

                                                                                    @@ -1626,31 +1626,31 @@

                                                                                    Submodules
                                                                                    -get_kpoints(line_density=20, coords_are_cartesian=True)[source]
                                                                                    +get_kpoints(line_density=20, coords_are_cartesian=True)[source]

                                                                                    Get kpoints along the path in Cartesian coordinates together with the critical-point labels.

                                                                                    -property kpath[source]
                                                                                    +property kpath[source]

                                                                                    The symmetry line path in reciprocal space.

                                                                                    -property lattice[source]
                                                                                    +property lattice[source]

                                                                                    The real space lattice.

                                                                                    -property rec_lattice[source]
                                                                                    +property rec_lattice[source]

                                                                                    The reciprocal space lattice.

                                                                                    -property structure[source]
                                                                                    +property structure[source]

                                                                                    The input structure.

                                                                                    @@ -1658,7 +1658,7 @@

                                                                                    Submodules
                                                                                    -class KPathLatimerMunro(structure, has_magmoms=False, magmom_axis=None, symprec=0.01, angle_tolerance=5, atol=1e-05)[source]
                                                                                    +class KPathLatimerMunro(structure, has_magmoms=False, magmom_axis=None, symprec=0.01, angle_tolerance=5, atol=1e-05)[source]

                                                                                    Bases: KPathBase

                                                                                    This class looks for a path along high-symmetry lines in the Brillouin zone. It is based on the method outlined in: @@ -1702,19 +1702,19 @@

                                                                                    Submodules
                                                                                    -static label_points(index)[source]
                                                                                    +static label_points(index)[source]

                                                                                    Axes used in generating labels for Latimer-Munro convention.

                                                                                    -static label_symbol(index)[source]
                                                                                    +static label_symbol(index)[source]

                                                                                    Letters used in generating labels for the Latimer-Munro convention.

                                                                                    -property mag_type[source]
                                                                                    +property mag_type[source]

                                                                                    The type of magnetic space group as a string. Current implementation does not distinguish between types 3 and 4, so return value is ‘3/4’. If has_magmoms is False, returns ‘0’.

                                                                                    @@ -1724,7 +1724,7 @@

                                                                                    Submodules
                                                                                    -class KPathSeek(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05, system_is_tri=True)[source]
                                                                                    +class KPathSeek(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05, system_is_tri=True)[source]

                                                                                    Bases: KPathBase

                                                                                    This class looks for a path along high-symmetry lines in the Brillouin zone. It is based on Hinuma, Y., Pizzi, G., Kumagai, Y., Oba, F., & Tanaka, I. (2017). Band structure diagram paths @@ -1750,7 +1750,7 @@

                                                                                    Submodules
                                                                                    -class KPathSetyawanCurtarolo(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05)[source]
                                                                                    +class KPathSetyawanCurtarolo(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05)[source]

                                                                                    Bases: KPathBase

                                                                                    This class looks for a path along high-symmetry lines in the Brillouin zone. @@ -1781,157 +1781,157 @@

                                                                                    Submodules
                                                                                    -bcc()[source]
                                                                                    +bcc()[source]

                                                                                    BCC Path.

                                                                                    -bctet1(c, a)[source]
                                                                                    +bctet1(c, a)[source]

                                                                                    BCT1 Path.

                                                                                    -bctet2(c, a)[source]
                                                                                    +bctet2(c, a)[source]

                                                                                    BCT2 Path.

                                                                                    -property conventional[source]
                                                                                    +property conventional[source]

                                                                                    The conventional cell structure.

                                                                                    -cubic()[source]
                                                                                    +cubic()[source]

                                                                                    CUB Path.

                                                                                    -fcc()[source]
                                                                                    +fcc()[source]

                                                                                    FCC Path.

                                                                                    -hex()[source]
                                                                                    +hex()[source]

                                                                                    HEX Path.

                                                                                    -mcl(b, c, beta)[source]
                                                                                    +mcl(b, c, beta)[source]

                                                                                    MCL Path.

                                                                                    -mclc1(a, b, c, alpha)[source]
                                                                                    +mclc1(a, b, c, alpha)[source]

                                                                                    MCLC1 Path.

                                                                                    -mclc2(a, b, c, alpha)[source]
                                                                                    +mclc2(a, b, c, alpha)[source]

                                                                                    MCLC2 Path.

                                                                                    -mclc3(a, b, c, alpha)[source]
                                                                                    +mclc3(a, b, c, alpha)[source]

                                                                                    MCLC3 Path.

                                                                                    -mclc4(a, b, c, alpha)[source]
                                                                                    +mclc4(a, b, c, alpha)[source]

                                                                                    MCLC4 Path.

                                                                                    -mclc5(a, b, c, alpha)[source]
                                                                                    +mclc5(a, b, c, alpha)[source]

                                                                                    MCLC5 Path.

                                                                                    -orc()[source]
                                                                                    +orc()[source]

                                                                                    ORC Path.

                                                                                    -orcc(a, b, c)[source]
                                                                                    +orcc(a, b, c)[source]

                                                                                    ORCC Path.

                                                                                    -orcf1(a, b, c)[source]
                                                                                    +orcf1(a, b, c)[source]

                                                                                    ORFC1 Path.

                                                                                    -orcf2(a, b, c)[source]
                                                                                    +orcf2(a, b, c)[source]

                                                                                    ORFC2 Path.

                                                                                    -orcf3(a, b, c)[source]
                                                                                    +orcf3(a, b, c)[source]

                                                                                    ORFC3 Path.

                                                                                    -orci(a, b, c)[source]
                                                                                    +orci(a, b, c)[source]

                                                                                    ORCI Path.

                                                                                    -property prim[source]
                                                                                    +property prim[source]

                                                                                    The primitive cell structure.

                                                                                    -property prim_rec[source]
                                                                                    +property prim_rec[source]

                                                                                    The primitive reciprocal cell structure.

                                                                                    -rhl1(alpha)[source]
                                                                                    +rhl1(alpha)[source]

                                                                                    RHL1 Path.

                                                                                    -rhl2(alpha)[source]
                                                                                    +rhl2(alpha)[source]

                                                                                    RHL2 Path.

                                                                                    -tet()[source]
                                                                                    +tet()[source]

                                                                                    TET Path.

                                                                                    -tria()[source]
                                                                                    +tria()[source]

                                                                                    TRI1a Path.

                                                                                    -trib()[source]
                                                                                    +trib()[source]

                                                                                    TRI1b Path.

                                                                                    @@ -1943,7 +1943,7 @@

                                                                                    Submodules
                                                                                    -class MagneticSpaceGroup(**kwargs)[source]
                                                                                    +class MagneticSpaceGroup(**kwargs)[source]

                                                                                    Bases: SymmetryGroup

                                                                                    Representation of a magnetic space group.

                                                                                    Initialize a MagneticSpaceGroup from its Belov, Neronova and @@ -2022,13 +2022,13 @@

                                                                                    Submodules
                                                                                    -property crystal_system[source]
                                                                                    +property crystal_system[source]

                                                                                    Crystal system, e.g. cubic, hexagonal, etc.

                                                                                    -data_str(include_og=True)[source]
                                                                                    +data_str(include_og=True)[source]

                                                                                    Get description of all data, including information for OG setting.

                                                                                    Returns:
                                                                                    @@ -2039,7 +2039,7 @@

                                                                                    Submodules
                                                                                    -classmethod from_og(label: Sequence[int] | str) → Self[source]
                                                                                    +classmethod from_og(label: Sequence[int] | str) → Self[source]

                                                                                    Initialize from Opechowski and Guccione (OG) label or number.

                                                                                    Parameters:
                                                                                    @@ -2050,7 +2050,7 @@

                                                                                    Submodules
                                                                                    -get_orbit(p, magmom, tol: float = 1e-05)[source]
                                                                                    +get_orbit(p, magmom, tol: float = 1e-05)[source]

                                                                                    Get the orbit for a point and its associated magnetic moment.

                                                                                    Parameters:
                                                                                    @@ -2073,7 +2073,7 @@

                                                                                    Submodules
                                                                                    -is_compatible(lattice: Lattice, tol: float = 1e-05, angle_tol: float = 5) → bool[source]
                                                                                    +is_compatible(lattice: Lattice, tol: float = 1e-05, angle_tol: float = 5) → bool[source]

                                                                                    Check whether a particular lattice is compatible with the conventional unit cell.

                                                                                    @@ -2081,8 +2081,7 @@

                                                                                    Submodules

                                                                                    • lattice (Lattice) – A Lattice.

                                                                                    • tol (float) – The tolerance to check for equality of lengths.

                                                                                      • -

                                                                                    • angle_tol (float) – The tolerance to check for equality of angles -in degrees.

                                                                                      • +

                                                                                    • angle_tol (float) – The tolerance to check for equality of angles in degrees.

                                                                                    Returns:
                                                                                    @@ -2096,13 +2095,13 @@

                                                                                    Submodules
                                                                                    -property sg_symbol[source]
                                                                                    +property sg_symbol[source]

                                                                                    Space group symbol.

                                                                                    -property symmetry_ops[source]
                                                                                    +property symmetry_ops[source]

                                                                                    Retrieve magnetic symmetry operations of the space group.

                                                                                    Returns:
                                                                                    @@ -2119,7 +2118,7 @@

                                                                                    Submodules
                                                                                    -class JonesFaithfulTransformation(P, p)[source]
                                                                                    +class JonesFaithfulTransformation(P, p)[source]

                                                                                    Bases: object

                                                                                    Transformation for space-groups defined in a non-standard setting.

                                                                                    Transform between settings using matrix P and origin shift vector p, @@ -2145,13 +2144,13 @@

                                                                                    Submodules
                                                                                    -property P: list[list[float]][source]
                                                                                    +property P: list[list[float]][source]

                                                                                    Transformation matrix.

                                                                                    -classmethod from_origin_shift(origin_shift: str = '0,0,0') → Self[source]
                                                                                    +classmethod from_origin_shift(origin_shift: str = '0,0,0') → Self[source]

                                                                                    Construct SpaceGroupTransformation from its origin shift string.

                                                                                    Parameters:
                                                                                    @@ -2165,7 +2164,7 @@

                                                                                    Submodules
                                                                                    -classmethod from_transformation_str(transformation_string: str = 'a,b,c;0,0,0') → Self[source]
                                                                                    +classmethod from_transformation_str(transformation_string: str = 'a,b,c;0,0,0') → Self[source]

                                                                                    Construct SpaceGroupTransformation from its transformation string.

                                                                                    Parameters:
                                                                                    @@ -2179,19 +2178,19 @@

                                                                                    Submodules
                                                                                    -property inverse: Self[source]
                                                                                    +property inverse: Self[source]

                                                                                    JonesFaithfulTransformation.

                                                                                    -property p: list[float][source]
                                                                                    +property p: list[float][source]

                                                                                    Translation vector.

                                                                                    -static parse_transformation_string(transformation_string: str = 'a,b,c;0,0,0') → tuple[list[list[float]] | ndarray, list[float]][source]
                                                                                    +static parse_transformation_string(transformation_string: str = 'a,b,c;0,0,0') → tuple[list[list[float]] | ndarray, list[float]][source]
                                                                                    Parameters:

                                                                                    transformation_string (str, optional) – Defaults to “a,b,c;0,0,0”.

                                                                                    @@ -2210,25 +2209,25 @@

                                                                                    Submodules
                                                                                    -transform_coords(coords: list[list[float]] | ndarray) → list[list[float]][source]
                                                                                    +transform_coords(coords: list[list[float]] | ndarray) → list[list[float]][source]

                                                                                    Takes a list of coordinates and transforms them.

                                                                                    -transform_lattice(lattice: Lattice) → Lattice[source]
                                                                                    +transform_lattice(lattice: Lattice) → Lattice[source]

                                                                                    Transforms a lattice.

                                                                                    -transform_symmop(symm_op: SymmOp | MagSymmOp) → SymmOp | MagSymmOp[source]
                                                                                    +transform_symmop(symm_op: SymmOp | MagSymmOp) → SymmOp | MagSymmOp[source]

                                                                                    Takes a symmetry operation and transforms it.

                                                                                    -property transformation_string: str[source]
                                                                                    +property transformation_string: str[source]

                                                                                    Transformation string.

                                                                                    @@ -2240,7 +2239,7 @@

                                                                                    Submodules
                                                                                    -get_shared_symmetry_operations(struct: Structure, pointops: list[list[SymmOp]], tol: float = 0.1)[source]
                                                                                    +get_shared_symmetry_operations(struct: Structure, pointops: list[list[SymmOp]], tol: float = 0.1)[source]

                                                                                    Get all the point group operations shared by a pair of atomic sites in the form [[point operations of site index 1],[],…,[]].

                                                                                    @@ -2259,7 +2258,7 @@

                                                                                    Submodules
                                                                                    -get_site_symmetries(struct: Structure, precision: float = 0.1) → list[list[SymmOp]][source]
                                                                                    +get_site_symmetries(struct: Structure, precision: float = 0.1) → list[list[SymmOp]][source]

                                                                                    Get all the point group operations centered on each atomic site in the form [[point operations of site index 1]…[[point operations of site index N]]].

                                                                                    @@ -2281,7 +2280,7 @@

                                                                                    Submodules
                                                                                    -class SymmetrizedStructure(structure: Structure, spacegroup: SpacegroupOperations, equivalent_positions: Sequence[int], wyckoff_letters: Sequence[str])[source]
                                                                                    +class SymmetrizedStructure(structure: Structure, spacegroup: SpacegroupOperations, equivalent_positions: Sequence[int], wyckoff_letters: Sequence[str])[source]

                                                                                    Bases: Structure

                                                                                    This class represents a symmetrized structure, i.e. a structure where the spacegroup and symmetry operations are defined. This class is @@ -2289,7 +2288,7 @@

                                                                                    Submodules
                                                                                    -equivalent_indices[source]
                                                                                    +equivalent_indices[source]

                                                                                    A list of lists of indices of the sites in the structure that are considered equivalent based on the symmetry operations of the space group.

                                                                                    @@ -2311,19 +2310,19 @@

                                                                                    Submodules
                                                                                    -as_dict()[source]
                                                                                    +as_dict()[source]

                                                                                    MSONable dict.

                                                                                    -copy() → Self[source]
                                                                                    +copy() → Self[source]

                                                                                    Make a copy of the SymmetrizedStructure.

                                                                                    -find_equivalent_sites(site: PeriodicSite) → list[PeriodicSite][source]
                                                                                    +find_equivalent_sites(site: PeriodicSite) → list[PeriodicSite][source]

                                                                                    Find all symmetrically equivalent sites for a particular site.

                                                                                    Parameters:
                                                                                    @@ -2343,7 +2342,7 @@

                                                                                    Submodules
                                                                                    -classmethod from_dict(dct: dict) → Self[source]
                                                                                    +classmethod from_dict(dct: dict) → Self[source]
                                                                                    Parameters:

                                                                                    dct (dict) – Dict representation.

                                                                                    diff --git a/docs/pymatgen.transformations.html b/docs/pymatgen.transformations.html index 60282b142a2..96c4c2e2027 100644 --- a/docs/pymatgen.transformations.html +++ b/docs/pymatgen.transformations.html @@ -4,7 +4,7 @@ - pymatgen.transformations package — pymatgen 2024.8.9 documentation + pymatgen.transformations package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -38,7 +38,7 @@
                                                                                    - 2024.8.9 + 2024.7.18
                                                                                    @@ -308,7 +308,7 @@

                                                                                    Submodules
                                                                                    -class AddAdsorbateTransformation(adsorbate, selective_dynamics=False, height=0.9, mi_vec=None, repeat=None, min_lw=5.0, translate=True, reorient=True, find_args=None)[source]
                                                                                    +class AddAdsorbateTransformation(adsorbate, selective_dynamics=False, height=0.9, mi_vec=None, repeat=None, min_lw=5.0, translate=True, reorient=True, find_args=None)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    Create adsorbate structures.

                                                                                    Use AdsorbateSiteFinder to add an adsorbate to a slab.

                                                                                    @@ -337,7 +337,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                    +apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                    Parameters:
                                                                                    @@ -366,7 +366,7 @@

                                                                                    Submodules
                                                                                    -class ChargeBalanceTransformation(charge_balance_sp)[source]
                                                                                    +class ChargeBalanceTransformation(charge_balance_sp)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    This is a transformation that disorders a structure to make it charge balanced, given an oxidation state-decorated structure.

                                                                                    @@ -378,7 +378,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure)[source]
                                                                                    +apply_transformation(structure: Structure)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -394,7 +394,7 @@

                                                                                    Submodules
                                                                                    -class CubicSupercellTransformation(min_atoms: int | None = None, max_atoms: int | None = None, min_length: float = 15.0, max_length: float | None = None, force_diagonal: bool = False, force_90_degrees: bool = False, allow_orthorhombic: bool = False, angle_tolerance: float = 0.001, step_size: float = 0.1)[source]
                                                                                    +class CubicSupercellTransformation(min_atoms: int | None = None, max_atoms: int | None = None, min_length: float = 15.0, max_length: float | None = None, force_diagonal: bool = False, force_90_degrees: bool = False, allow_orthorhombic: bool = False, angle_tolerance: float = 0.001, step_size: float = 0.1)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    A transformation that aims to generate a nearly cubic supercell structure from a structure.

                                                                                    @@ -431,7 +431,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure) → Structure[source]
                                                                                    +apply_transformation(structure: Structure) → Structure[source]

                                                                                    The algorithm solves for a transformation matrix that makes the supercell cubic. The matrix must have integer entries, so entries are rounded (in such a way that forces the matrix to be non-singular). From @@ -454,7 +454,7 @@

                                                                                    Submodules
                                                                                    -check_constraints(length_vecs, n_atoms, superstructure)[source]
                                                                                    +check_constraints(length_vecs, n_atoms, superstructure)[source]

                                                                                    Check if the supercell constraints are met.

                                                                                    Returns:
                                                                                    @@ -465,13 +465,13 @@

                                                                                    Submodules
                                                                                    -check_exceptions(length_vecs, n_atoms)[source]
                                                                                    +check_exceptions(length_vecs, n_atoms)[source]

                                                                                    Check supercell exceptions.

                                                                                    -static get_possible_supercell(lat_vecs, structure, target_sc_lat_vecs)[source]
                                                                                    +static get_possible_supercell(lat_vecs, structure, target_sc_lat_vecs)[source]

                                                                                    Get the supercell possible with the set conditions.

                                                                                    Returns:
                                                                                    @@ -484,7 +484,7 @@

                                                                                    Submodules
                                                                                    -class DisorderOrderedTransformation(max_sites_to_merge=2)[source]
                                                                                    +class DisorderOrderedTransformation(max_sites_to_merge=2)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    Not to be confused with OrderDisorderedTransformation, this transformation attempts to obtain a @@ -502,7 +502,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                    +apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                    Parameters:
                                                                                    @@ -528,7 +528,7 @@

                                                                                    Submodules
                                                                                    -class DopingTransformation(dopant, ionic_radius_tol=inf, min_length=10, alio_tol=0, codopant=False, max_structures_per_enum=100, allowed_doping_species=None, **kwargs)[source]
                                                                                    +class DopingTransformation(dopant, ionic_radius_tol=inf, min_length=10, alio_tol=0, codopant=False, max_structures_per_enum=100, allowed_doping_species=None, **kwargs)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    A transformation that performs doping of a structure.

                                                                                    @@ -561,7 +561,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                    +apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                    Parameters:
                                                                                    @@ -589,7 +589,7 @@

                                                                                    Submodules
                                                                                    -class EnumerateStructureTransformation(min_cell_size: int = 1, max_cell_size: int = 1, symm_prec: float = 0.1, refine_structure: bool = False, enum_precision_parameter: float = 0.001, check_ordered_symmetry: bool = True, max_disordered_sites: int | None = None, sort_criteria: str | Callable = 'ewald', timeout: float | None = None, n_jobs: int = -1)[source]
                                                                                    +class EnumerateStructureTransformation(min_cell_size: int = 1, max_cell_size: int = 1, symm_prec: float = 0.1, refine_structure: bool = False, enum_precision_parameter: float = 0.001, check_ordered_symmetry: bool = True, max_disordered_sites: int | None = None, sort_criteria: str | Callable = 'ewald', timeout: float | None = None, n_jobs: int = -1)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    Order a disordered structure using enumlib. For complete orderings, this generally produces fewer structures that the OrderDisorderedStructure @@ -641,7 +641,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → Structure | list[dict][source]
                                                                                    +apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → Structure | list[dict][source]

                                                                                    Get either a single ordered structure or a sequence of all ordered structures.

                                                                                    @@ -668,7 +668,7 @@

                                                                                    Submodules
                                                                                    -property is_one_to_many: bool[source]
                                                                                    +property is_one_to_many: bool[source]

                                                                                    Transform one structure to many.

                                                                                    @@ -676,7 +676,7 @@

                                                                                    Submodules
                                                                                    -class GrainBoundaryTransformation(rotation_axis, rotation_angle, expand_times=4, vacuum_thickness=0.0, ab_shift: tuple[float, float] | None = None, normal=False, ratio=True, plane=None, max_search=20, tol_coi=1e-08, rm_ratio=0.7, quick_gen=False)[source]
                                                                                    +class GrainBoundaryTransformation(rotation_axis, rotation_angle, expand_times=4, vacuum_thickness=0.0, ab_shift: tuple[float, float] | None = None, normal=False, ratio=True, plane=None, max_search=20, tol_coi=1e-08, rm_ratio=0.7, quick_gen=False)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    A transformation that creates a gb from a bulk structure.

                                                                                    @@ -736,13 +736,10 @@

                                                                                    SubmodulesReturns: -

                                                                                    Grain boundary structure (gb (Structure) object).

                                                                                    -

                                                                                    -apply_transformation(structure: Structure)[source]
                                                                                    +apply_transformation(structure: Structure)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -762,7 +759,7 @@

                                                                                    Submodules
                                                                                    -class MagOrderParameterConstraint(order_parameter, species_constraints=None, site_constraint_name=None, site_constraints=None)[source]
                                                                                    +class MagOrderParameterConstraint(order_parameter, species_constraints=None, site_constraint_name=None, site_constraints=None)[source]

                                                                                    Bases: MSONable

                                                                                    This class can be used to supply MagOrderingTransformation to just a specific subset of species or sites that satisfy the @@ -786,7 +783,7 @@

                                                                                    Submodules
                                                                                    -satisfies_constraint(site)[source]
                                                                                    +satisfies_constraint(site)[source]

                                                                                    Check if a periodic site satisfies the constraint.

                                                                                    @@ -794,7 +791,7 @@

                                                                                    Submodules
                                                                                    -class MagOrderingTransformation(mag_species_spin, order_parameter=0.5, energy_model=None, **kwargs)[source]
                                                                                    +class MagOrderingTransformation(mag_species_spin, order_parameter=0.5, energy_model=None, **kwargs)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    This transformation takes a structure and returns a list of collinear magnetic orderings. For disordered structures, make an ordered @@ -823,7 +820,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → Structure | list[Structure][source]
                                                                                    +apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → Structure | list[Structure][source]

                                                                                    Apply MagOrderTransformation to an input structure.

                                                                                    Parameters:
                                                                                    @@ -847,14 +844,14 @@

                                                                                    Submodules
                                                                                    -static determine_min_cell(disordered_structure)[source]
                                                                                    +static determine_min_cell(disordered_structure)[source]

                                                                                    Determine the smallest supercell that is able to enumerate the provided structure with the given order parameter.

                                                                                    -property is_one_to_many: bool[source]
                                                                                    +property is_one_to_many: bool[source]

                                                                                    Transform one structure to many.

                                                                                    @@ -862,7 +859,7 @@

                                                                                    Submodules
                                                                                    -class MonteCarloRattleTransformation(rattle_std: float, min_distance: float, seed: int | None = None, **kwargs)[source]
                                                                                    +class MonteCarloRattleTransformation(rattle_std: float, min_distance: float, seed: int | None = None, **kwargs)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    Uses a Monte Carlo rattle procedure to randomly perturb the sites in a structure.

                                                                                    @@ -893,7 +890,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure) → Structure[source]
                                                                                    +apply_transformation(structure: Structure) → Structure[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -909,7 +906,7 @@

                                                                                    Submodules
                                                                                    -class MultipleSubstitutionTransformation(sp_to_replace, r_fraction, substitution_dict, charge_balance_species=None, order=True)[source]
                                                                                    +class MultipleSubstitutionTransformation(sp_to_replace, r_fraction, substitution_dict, charge_balance_species=None, order=True)[source]

                                                                                    Bases: object

                                                                                    Perform multiple substitutions on a structure. For example, can do a fractional replacement of Ge in LiGePS with a list of species, creating one @@ -943,7 +940,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                    +apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -962,7 +959,7 @@

                                                                                    Submodules
                                                                                    -property is_one_to_many: bool[source]
                                                                                    +property is_one_to_many: bool[source]

                                                                                    Transform one structure to many.

                                                                                    @@ -970,7 +967,7 @@

                                                                                    Submodules
                                                                                    -class SQSTransformation(scaling: int | list[int], cluster_size_and_shell: dict[int, int] | None = None, search_time: float = 60, directory: str | None = None, instances: int | None = None, temperature: float = 1, wr: float = 1, wn: float = 1, wd: float = 0.5, tol: float = 0.001, icet_sqs_kwargs: dict[str, Any] | None = None, best_only: bool = True, remove_duplicate_structures: bool = True, reduction_algo: Literal['niggli', 'LLL'] = 'LLL', sqs_method: Literal['mcsqs', 'icet-enumeration', 'icet-monte_carlo'] = 'mcsqs')[source]
                                                                                    +class SQSTransformation(scaling: int | list[int], cluster_size_and_shell: dict[int, int] | None = None, search_time: float = 60, directory: str | None = None, instances: int | None = None, temperature: float = 1, wr: float = 1, wn: float = 1, wd: float = 0.5, tol: float = 0.001, icet_sqs_kwargs: dict[str, Any] | None = None, best_only: bool = True, remove_duplicate_structures: bool = True, reduction_algo: Literal['niggli', 'LLL'] = 'LLL', sqs_method: Literal['mcsqs', 'icet-enumeration', 'icet-monte_carlo'] = 'mcsqs')[source]

                                                                                    Bases: AbstractTransformation

                                                                                    A transformation that creates a special quasi-random structure (SQS) from a structure with partial occupancies.

                                                                                    @@ -1018,7 +1015,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                    +apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]

                                                                                    Apply SQS transformation.

                                                                                    Parameters:
                                                                                    @@ -1037,7 +1034,7 @@

                                                                                    Submodules
                                                                                    -property is_one_to_many: bool[source]
                                                                                    +property is_one_to_many: bool[source]

                                                                                    Transform one structure to many.

                                                                                    @@ -1045,7 +1042,7 @@

                                                                                    Submodules
                                                                                    -class SlabTransformation(miller_index, min_slab_size, min_vacuum_size, lll_reduce=False, center_slab=False, in_unit_planes=False, primitive=True, max_normal_search=None, shift=0, tol=0.1)[source]
                                                                                    +class SlabTransformation(miller_index, min_slab_size, min_vacuum_size, lll_reduce=False, center_slab=False, in_unit_planes=False, primitive=True, max_normal_search=None, shift=0, tol=0.1)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    A transformation that creates a slab from a structure.

                                                                                    @@ -1075,7 +1072,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure)[source]
                                                                                    +apply_transformation(structure: Structure)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -1091,7 +1088,7 @@

                                                                                    Submodules
                                                                                    -class SubstituteSurfaceSiteTransformation(atom, selective_dynamics=False, height=0.9, mi_vec=None, target_species=None, sub_both_sides=False, range_tol=0.01, dist_from_surf=0)[source]
                                                                                    +class SubstituteSurfaceSiteTransformation(atom, selective_dynamics=False, height=0.9, mi_vec=None, target_species=None, sub_both_sides=False, range_tol=0.01, dist_from_surf=0)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    Use AdsorptionSiteFinder to perform substitution-type doping on the surface and returns all possible configurations where one dopant is substituted @@ -1119,7 +1116,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → list[dict] | Structure[source]
                                                                                    +apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → list[dict] | Structure[source]
                                                                                    Parameters:
                                                                                    @@ -1148,7 +1145,7 @@

                                                                                    Submodules
                                                                                    -class SubstitutionPredictorTransformation(threshold=0.01, scale_volumes=True, **kwargs)[source]
                                                                                    +class SubstitutionPredictorTransformation(threshold=0.01, scale_volumes=True, **kwargs)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    This transformation takes a structure and uses the structure prediction module to find likely site substitutions.

                                                                                    @@ -1163,7 +1160,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                    +apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -1182,7 +1179,7 @@

                                                                                    Submodules
                                                                                    -property is_one_to_many: bool[source]
                                                                                    +property is_one_to_many: bool[source]

                                                                                    Transform one structure to many.

                                                                                    @@ -1190,7 +1187,7 @@

                                                                                    Submodules
                                                                                    -class SuperTransformation(transformations, nstructures_per_trans=1)[source]
                                                                                    +class SuperTransformation(transformations, nstructures_per_trans=1)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    This is a transformation that is inherently one-to-many. It is constructed from a list of transformations and returns one structure for each @@ -1210,7 +1207,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                    +apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -1229,7 +1226,7 @@

                                                                                    Submodules
                                                                                    -property is_one_to_many: bool[source]
                                                                                    +property is_one_to_many: bool[source]

                                                                                    Transform one structure to many.

                                                                                    @@ -1237,7 +1234,7 @@

                                                                                    Submodules
                                                                                    -find_codopant(target: Species, oxidation_state: float, allowed_elements: Sequence[str] | None = None) → Species[source]
                                                                                    +find_codopant(target: Species, oxidation_state: float, allowed_elements: Sequence[str] | None = None) → Species[source]

                                                                                    Find the element from “allowed elements” that (i) possesses the desired “oxidation state” and (ii) is closest in ionic radius to the target specie.

                                                                                    @@ -1267,7 +1264,7 @@

                                                                                    Submodules
                                                                                    -class AddSitePropertyTransformation(site_properties)[source]
                                                                                    +class AddSitePropertyTransformation(site_properties)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    Simple transformation to add site properties to a given structure.

                                                                                    @@ -1277,7 +1274,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure)[source]
                                                                                    +apply_transformation(structure: Structure)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -1294,7 +1291,7 @@

                                                                                    Submodules
                                                                                    -class InsertSitesTransformation(species, coords, coords_are_cartesian=False, validate_proximity=True)[source]
                                                                                    +class InsertSitesTransformation(species, coords, coords_are_cartesian=False, validate_proximity=True)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    This transformation substitutes certain sites with certain species.

                                                                                    @@ -1312,7 +1309,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure)[source]
                                                                                    +apply_transformation(structure: Structure)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -1329,7 +1326,7 @@

                                                                                    Submodules
                                                                                    -class PartialRemoveSitesTransformation(indices, fractions, algo=1)[source]
                                                                                    +class PartialRemoveSitesTransformation(indices, fractions, algo=1)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    Remove fraction of specie from a structure. Requires an oxidation state decorated structure for Ewald sum to be @@ -1377,27 +1374,27 @@

                                                                                    Submodules
                                                                                    -ALGO_BEST_FIRST = 2[source]
                                                                                    +ALGO_BEST_FIRST = 2[source]

                                                                                    -ALGO_COMPLETE = 1[source]
                                                                                    +ALGO_COMPLETE = 1[source]
                                                                                    -ALGO_ENUMERATE = 3[source]
                                                                                    +ALGO_ENUMERATE = 3[source]
                                                                                    -ALGO_FAST = 0[source]
                                                                                    +ALGO_FAST = 0[source]
                                                                                    -apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                    +apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -1423,7 +1420,7 @@

                                                                                    Submodules
                                                                                    -property is_one_to_many: bool[source]
                                                                                    +property is_one_to_many: bool[source]

                                                                                    Transform one structure to many.

                                                                                    @@ -1431,7 +1428,7 @@

                                                                                    Submodules
                                                                                    -class RadialSiteDistortionTransformation(site_index: int, displacement: float = 0.1, nn_only: bool = False)[source]
                                                                                    +class RadialSiteDistortionTransformation(site_index: int, displacement: float = 0.1, nn_only: bool = False)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    Radially perturbs atoms around a site. Can be used to create spherical distortion due to a point defect.

                                                                                    @@ -1453,7 +1450,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure)[source]
                                                                                    +apply_transformation(structure: Structure)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -1467,7 +1464,7 @@

                                                                                    Submodules
                                                                                    -property is_one_to_many: bool[source]
                                                                                    +property is_one_to_many: bool[source]

                                                                                    Determine if a Transformation is a one-to-many transformation. If a Transformation is a one-to-many transformation, the apply_transformation method should have a keyword arg @@ -1477,7 +1474,7 @@

                                                                                    Submodules
                                                                                    -property use_multiprocessing[source]
                                                                                    +property use_multiprocessing[source]

                                                                                    Indicates whether the transformation can be applied by a subprocessing pool. This should be overridden to return True for transformations that the transmuter can parallelize.

                                                                                    @@ -1487,7 +1484,7 @@

                                                                                    Submodules
                                                                                    -class RemoveSitesTransformation(indices_to_remove)[source]
                                                                                    +class RemoveSitesTransformation(indices_to_remove)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    Remove certain sites in a structure.

                                                                                    @@ -1497,7 +1494,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure)[source]
                                                                                    +apply_transformation(structure: Structure)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -1514,7 +1511,7 @@

                                                                                    Submodules
                                                                                    -class ReplaceSiteSpeciesTransformation(indices_species_map)[source]
                                                                                    +class ReplaceSiteSpeciesTransformation(indices_species_map)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    This transformation substitutes certain sites with certain species.

                                                                                    @@ -1529,7 +1526,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure)[source]
                                                                                    +apply_transformation(structure: Structure)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -1546,7 +1543,7 @@

                                                                                    Submodules
                                                                                    -class TranslateSitesTransformation(indices_to_move, translation_vector, vector_in_frac_coords=True)[source]
                                                                                    +class TranslateSitesTransformation(indices_to_move, translation_vector, vector_in_frac_coords=True)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    This class translates a set of sites by a certain vector.

                                                                                    @@ -1565,7 +1562,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure)[source]
                                                                                    +apply_transformation(structure: Structure)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -1580,13 +1577,13 @@

                                                                                    Submodules
                                                                                    -as_dict()[source]
                                                                                    +as_dict()[source]

                                                                                    JSON-serializable dict representation.

                                                                                    -property inverse: TranslateSitesTransformation[source]
                                                                                    +property inverse: TranslateSitesTransformation[source]

                                                                                    TranslateSitesTransformation with the reverse translation.

                                                                                    @@ -1601,7 +1598,7 @@

                                                                                    Submodules
                                                                                    -class AutoOxiStateDecorationTransformation(symm_tol=0.1, max_radius=4, max_permutations=100000, distance_scale_factor=1.015)[source]
                                                                                    +class AutoOxiStateDecorationTransformation(symm_tol=0.1, max_radius=4, max_permutations=100000, distance_scale_factor=1.015)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    This transformation automatically decorates a structure with oxidation states using a bond valence approach.

                                                                                    @@ -1624,7 +1621,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure)[source]
                                                                                    +apply_transformation(structure)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -1640,7 +1637,7 @@

                                                                                    Submodules
                                                                                    -class ChargedCellTransformation(charge=0)[source]
                                                                                    +class ChargedCellTransformation(charge=0)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    The ChargedCellTransformation applies a charge to a structure (or defect object).

                                                                                    @@ -1652,7 +1649,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure)[source]
                                                                                    +apply_transformation(structure)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -1666,7 +1663,7 @@

                                                                                    Submodules
                                                                                    -property inverse[source]
                                                                                    +property inverse[source]

                                                                                    NotImplementedError.

                                                                                    Type:
                                                                                    @@ -1679,7 +1676,7 @@

                                                                                    Submodules
                                                                                    -class ConventionalCellTransformation(symprec: float = 0.01, angle_tolerance=5, international_monoclinic=True)[source]
                                                                                    +class ConventionalCellTransformation(symprec: float = 0.01, angle_tolerance=5, international_monoclinic=True)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    This class finds the conventional cell of the input structure.

                                                                                    @@ -1694,7 +1691,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure)[source]
                                                                                    +apply_transformation(structure)[source]

                                                                                    Get most primitive cell for structure.

                                                                                    Parameters:
                                                                                    @@ -1710,7 +1707,7 @@

                                                                                    Submodules
                                                                                    -class DeformStructureTransformation(deformation=((1, 0, 0), (0, 1, 0), (0, 0, 1)))[source]
                                                                                    +class DeformStructureTransformation(deformation=((1, 0, 0), (0, 1, 0), (0, 0, 1)))[source]

                                                                                    Bases: AbstractTransformation

                                                                                    This transformation deforms a structure by a deformation gradient matrix.

                                                                                    @@ -1720,7 +1717,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure)[source]
                                                                                    +apply_transformation(structure)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -1734,7 +1731,7 @@

                                                                                    Submodules
                                                                                    -property inverse[source]
                                                                                    +property inverse[source]

                                                                                    Inverse Transformation.

                                                                                    @@ -1742,7 +1739,7 @@

                                                                                    Submodules
                                                                                    -class DiscretizeOccupanciesTransformation(max_denominator=5, tol: float | None = None, fix_denominator=False)[source]
                                                                                    +class DiscretizeOccupanciesTransformation(max_denominator=5, tol: float | None = None, fix_denominator=False)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    Discretize the site occupancies in a disordered structure; useful for grouping similar structures or as a pre-processing step for order-disorder @@ -1764,7 +1761,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure) → Structure[source]
                                                                                    +apply_transformation(structure) → Structure[source]

                                                                                    Discretize the site occupancies in the structure.

                                                                                    Parameters:
                                                                                    @@ -1783,7 +1780,7 @@

                                                                                    Submodules
                                                                                    -class OrderDisorderedStructureTransformation(algo=0, symmetrized_structures=False, no_oxi_states=False)[source]
                                                                                    +class OrderDisorderedStructureTransformation(algo=0, symmetrized_structures=False, no_oxi_states=False)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    Order a disordered structure. The disordered structure must be oxidation state decorated for Ewald sum to be computed. No attempt is made to perform @@ -1819,22 +1816,22 @@

                                                                                    Submodules
                                                                                    -ALGO_BEST_FIRST = 2[source]
                                                                                    +ALGO_BEST_FIRST = 2[source]

                                                                                    -ALGO_COMPLETE = 1[source]
                                                                                    +ALGO_COMPLETE = 1[source]
                                                                                    -ALGO_FAST = 0[source]
                                                                                    +ALGO_FAST = 0[source]
                                                                                    -apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → Structure[source]
                                                                                    +apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → Structure[source]

                                                                                    For this transformation, the apply_transformation method will return only the ordered structure with the lowest Ewald energy, to be consistent with the method signature of the other transformations. @@ -1864,13 +1861,13 @@

                                                                                    Submodules
                                                                                    -property is_one_to_many: bool[source]
                                                                                    +property is_one_to_many: bool[source]

                                                                                    Transform one structure to many.

                                                                                    -property lowest_energy_structure[source]
                                                                                    +property lowest_energy_structure[source]

                                                                                    Lowest energy structure found.

                                                                                    @@ -1878,7 +1875,7 @@

                                                                                    Submodules
                                                                                    -class OxidationStateDecorationTransformation(oxidation_states)[source]
                                                                                    +class OxidationStateDecorationTransformation(oxidation_states)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    This transformation decorates a structure with oxidation states.

                                                                                    @@ -1891,7 +1888,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure)[source]
                                                                                    +apply_transformation(structure)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -1907,13 +1904,13 @@

                                                                                    Submodules
                                                                                    -class OxidationStateRemovalTransformation[source]
                                                                                    +class OxidationStateRemovalTransformation[source]

                                                                                    Bases: AbstractTransformation

                                                                                    This transformation removes oxidation states from a structure.

                                                                                    No arg needed.

                                                                                    -apply_transformation(structure)[source]
                                                                                    +apply_transformation(structure)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -1929,7 +1926,7 @@

                                                                                    Submodules
                                                                                    -class PartialRemoveSpecieTransformation(specie_to_remove, fraction_to_remove, algo=0)[source]
                                                                                    +class PartialRemoveSpecieTransformation(specie_to_remove, fraction_to_remove, algo=0)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    Remove fraction of specie from a structure.

                                                                                    Requires an oxidation state decorated structure for Ewald sum to be @@ -1952,27 +1949,27 @@

                                                                                    Submodules
                                                                                    -ALGO_BEST_FIRST = 2[source]
                                                                                    +ALGO_BEST_FIRST = 2[source]

                                                                                    -ALGO_COMPLETE = 1[source]
                                                                                    +ALGO_COMPLETE = 1[source]
                                                                                    -ALGO_ENUMERATE = 3[source]
                                                                                    +ALGO_ENUMERATE = 3[source]
                                                                                    -ALGO_FAST = 0[source]
                                                                                    +ALGO_FAST = 0[source]
                                                                                    -apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                    +apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -1999,7 +1996,7 @@

                                                                                    Submodules
                                                                                    -property is_one_to_many: bool[source]
                                                                                    +property is_one_to_many: bool[source]

                                                                                    Transform one structure to many.

                                                                                    @@ -2007,7 +2004,7 @@

                                                                                    Submodules
                                                                                    -class PerturbStructureTransformation(distance: float = 0.01, min_distance: float | None = None)[source]
                                                                                    +class PerturbStructureTransformation(distance: float = 0.01, min_distance: float | None = None)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    This transformation perturbs a structure by a specified distance in random directions. Used for breaking symmetries.

                                                                                    @@ -2025,7 +2022,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure) → Structure[source]
                                                                                    +apply_transformation(structure: Structure) → Structure[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -2041,7 +2038,7 @@

                                                                                    Submodules
                                                                                    -class PrimitiveCellTransformation(tolerance=0.5)[source]
                                                                                    +class PrimitiveCellTransformation(tolerance=0.5)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    This class finds the primitive cell of the input structure. It returns a structure that is not necessarily orthogonalized @@ -2056,7 +2053,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure)[source]
                                                                                    +apply_transformation(structure)[source]

                                                                                    Get most primitive cell for structure.

                                                                                    Parameters:
                                                                                    @@ -2073,7 +2070,7 @@

                                                                                    Submodules
                                                                                    -class RemoveSpeciesTransformation(species_to_remove)[source]
                                                                                    +class RemoveSpeciesTransformation(species_to_remove)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    Remove all occurrences of some species from a structure.

                                                                                    @@ -2083,7 +2080,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure)[source]
                                                                                    +apply_transformation(structure)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -2099,7 +2096,7 @@

                                                                                    Submodules
                                                                                    -class RotationTransformation(axis, angle, angle_in_radians=False)[source]
                                                                                    +class RotationTransformation(axis, angle, angle_in_radians=False)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    The RotationTransformation applies a rotation to a structure.

                                                                                    @@ -2114,7 +2111,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure)[source]
                                                                                    +apply_transformation(structure)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -2128,7 +2125,7 @@

                                                                                    Submodules
                                                                                    -property inverse[source]
                                                                                    +property inverse[source]

                                                                                    Inverse Transformation.

                                                                                    @@ -2136,7 +2133,7 @@

                                                                                    Submodules
                                                                                    -class ScaleToRelaxedTransformation(unrelaxed_structure, relaxed_structure, species_map=None)[source]
                                                                                    +class ScaleToRelaxedTransformation(unrelaxed_structure, relaxed_structure, species_map=None)[source]

                                                                                    Bases: AbstractTransformation

                                                                                    Takes the unrelaxed and relaxed structure and applies its site and volume relaxation to a structurally similar structures (e.g. bulk: NaCl and PbTe @@ -2161,7 +2158,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure)[source]
                                                                                    +apply_transformation(structure)[source]

                                                                                    Get a copy of structure with lattice parameters and sites scaled to the same degree as the relaxed_structure.

                                                                                    @@ -2176,7 +2173,7 @@

                                                                                    Submodules
                                                                                    -class SubstitutionTransformation(species_map: dict[SpeciesLike, SpeciesLike | dict[SpeciesLike, float]] | list[tuple[SpeciesLike, SpeciesLike]])[source]
                                                                                    +class SubstitutionTransformation(species_map: dict[SpeciesLike, SpeciesLike | dict[SpeciesLike, float]] | list[tuple[SpeciesLike, SpeciesLike]])[source]

                                                                                    Bases: AbstractTransformation

                                                                                    This transformation substitutes species for one another.

                                                                                    @@ -2191,7 +2188,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure: Structure) → Structure[source]
                                                                                    +apply_transformation(structure: Structure) → Structure[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -2205,7 +2202,7 @@

                                                                                    Submodules
                                                                                    -property inverse[source]
                                                                                    +property inverse[source]

                                                                                    Inverse Transformation.

                                                                                    @@ -2213,7 +2210,7 @@

                                                                                    Submodules
                                                                                    -class SupercellTransformation(scaling_matrix=((1, 0, 0), (0, 1, 0), (0, 0, 1)))[source]
                                                                                    +class SupercellTransformation(scaling_matrix=((1, 0, 0), (0, 1, 0), (0, 0, 1)))[source]

                                                                                    Bases: AbstractTransformation

                                                                                    The SupercellTransformation replicates a unit cell to a supercell.

                                                                                    @@ -2227,7 +2224,7 @@

                                                                                    Submodules
                                                                                    -apply_transformation(structure)[source]
                                                                                    +apply_transformation(structure)[source]

                                                                                    Apply the transformation.

                                                                                    Parameters:
                                                                                    @@ -2241,7 +2238,7 @@

                                                                                    Submodules
                                                                                    -classmethod from_boundary_distance(structure: Structure, min_boundary_dist: float = 6, allow_rotation: bool = False, max_atoms: float = -1) → Self[source]
                                                                                    +classmethod from_boundary_distance(structure: Structure, min_boundary_dist: float = 6, allow_rotation: bool = False, max_atoms: float = -1) → Self[source]

                                                                                    Get a SupercellTransformation according to the desired minimum distance between periodic boundaries of the resulting supercell.

                                                                                    @@ -2266,7 +2263,7 @@

                                                                                    Submodules
                                                                                    -classmethod from_scaling_factors(scale_a: float = 1, scale_b: float = 1, scale_c: float = 1) → Self[source]
                                                                                    +classmethod from_scaling_factors(scale_a: float = 1, scale_b: float = 1, scale_c: float = 1) → Self[source]

                                                                                    Convenience method to get a SupercellTransformation from a simple series of three numbers for scaling each lattice vector. Equivalent to calling the normal with [[scale_a, 0, 0], [0, scale_b, 0], @@ -2287,7 +2284,7 @@

                                                                                    Submodules
                                                                                    -property inverse[source]
                                                                                    +property inverse[source]

                                                                                    NotImplementedError.

                                                                                    Type:
                                                                                    @@ -2304,12 +2301,12 @@

                                                                                    Submodules
                                                                                    -class AbstractTransformation[source]
                                                                                    +class AbstractTransformation[source]

                                                                                    Bases: MSONable, ABC

                                                                                    Abstract transformation class.

                                                                                    -abstract apply_transformation(structure: Structure) → Structure | list[dict[str, Any]][source]
                                                                                    +abstract apply_transformation(structure: Structure) → Structure | list[dict[str, Any]][source]

                                                                                    Apply the transformation to a structure. Depending on whether a transformation is one-to-many, there may be an option to return a ranked list of structures.

                                                                                    @@ -2339,7 +2336,7 @@

                                                                                    Submodules
                                                                                    -property inverse: AbstractTransformation | None[source]
                                                                                    +property inverse: AbstractTransformation | None[source]

                                                                                    The inverse transformation if available. Otherwise, should return None. Defaults to None, so only need to override if applicable.

                                                                                    @@ -2347,7 +2344,7 @@

                                                                                    Submodules
                                                                                    -property is_one_to_many: bool[source]
                                                                                    +property is_one_to_many: bool[source]

                                                                                    Determine if a Transformation is a one-to-many transformation. In that case, the apply_transformation method should have a keyword arg “return_ranked_list” which allows for the transformed structures to be returned as a ranked list. @@ -2356,7 +2353,7 @@

                                                                                    Submodules
                                                                                    -property use_multiprocessing: bool[source]
                                                                                    +property use_multiprocessing: bool[source]

                                                                                    Indicates whether the transformation can be applied by a subprocessing pool. This should be overridden to return True for transformations that the transmuter can parallelize.

                                                                                    diff --git a/docs/pymatgen.util.html b/docs/pymatgen.util.html index 0d4d0bb8e5b..a6f6a262a79 100644 --- a/docs/pymatgen.util.html +++ b/docs/pymatgen.util.html @@ -4,7 +4,7 @@ - pymatgen.util package — pymatgen 2024.8.9 documentation + pymatgen.util package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@
                                                                                    - 2024.8.9 + 2024.7.18
                                                                                    @@ -256,12 +256,12 @@

                                                                                    Submodules
                                                                                    -class Simplex(coords)[source]
                                                                                    +class Simplex(coords)[source]

                                                                                    Bases: MSONable

                                                                                    A generalized simplex object. See https://wikipedia.org/wiki/Simplex.

                                                                                    -space_dim[source]
                                                                                    +space_dim[source]

                                                                                    Dimension of the space. Usually, this is 1 more than the simplex_dim.

                                                                                    Type:
                                                                                    @@ -272,7 +272,7 @@

                                                                                    Submodules
                                                                                    -simplex_dim[source]
                                                                                    +simplex_dim[source]

                                                                                    Dimension of the simplex coordinate space.

                                                                                    Type:
                                                                                    @@ -290,7 +290,7 @@

                                                                                    Submodules
                                                                                    -bary_coords(point)[source]
                                                                                    +bary_coords(point)[source]
                                                                                    Parameters:

                                                                                    point (ArrayLike) – Point coordinates.

                                                                                    @@ -303,13 +303,13 @@

                                                                                    Submodules
                                                                                    -property coords: ndarray[source]
                                                                                    +property coords: ndarray[source]

                                                                                    A copy of the vertex coordinates in the simplex.

                                                                                    -in_simplex(point: Sequence[float], tolerance: float = 1e-08) → bool[source]
                                                                                    +in_simplex(point: Sequence[float], tolerance: float = 1e-08) → bool[source]

                                                                                    Check if a point is in the simplex using the standard barycentric coordinate system algorithm.

                                                                                    Taking an arbitrary vertex as an origin, we compute the basis for the @@ -330,7 +330,7 @@

                                                                                    Submodules
                                                                                    -line_intersection(point1: Sequence[float], point2: Sequence[float], tolerance: float = 1e-08)[source]
                                                                                    +line_intersection(point1: Sequence[float], point2: Sequence[float], tolerance: float = 1e-08)[source]

                                                                                    Compute the intersection points of a line with a simplex.

                                                                                    Parameters:
                                                                                    @@ -348,7 +348,7 @@

                                                                                    Submodules
                                                                                    -point_from_bary_coords(bary_coords: ArrayLike)[source]
                                                                                    +point_from_bary_coords(bary_coords: ArrayLike)[source]
                                                                                    Parameters:

                                                                                    bary_coords (ArrayLike) – Barycentric coordinates (d+1, d).

                                                                                    @@ -364,7 +364,7 @@

                                                                                    Submodules
                                                                                    -property volume: float[source]
                                                                                    +property volume: float[source]

                                                                                    Volume of the simplex.

                                                                                    @@ -372,7 +372,7 @@

                                                                                    Submodules
                                                                                    -all_distances(coords1: ArrayLike, coords2: ArrayLike) → np.ndarray[source]
                                                                                    +all_distances(coords1: ArrayLike, coords2: ArrayLike) → np.ndarray[source]

                                                                                    Get the distances between two lists of coordinates.

                                                                                    Parameters:
                                                                                    @@ -390,7 +390,7 @@

                                                                                    Submodules
                                                                                    -barycentric_coords(coords, simplex)[source]
                                                                                    +barycentric_coords(coords, simplex)[source]

                                                                                    Convert a list of coordinates to barycentric coordinates, given a simplex with d+1 points. Only works for d >= 2.

                                                                                    @@ -409,7 +409,7 @@

                                                                                    Submodules
                                                                                    -coord_list_mapping(subset: ArrayLike, superset: ArrayLike, atol: float = 1e-08)[source]
                                                                                    +coord_list_mapping(subset: ArrayLike, superset: ArrayLike, atol: float = 1e-08)[source]

                                                                                    Get the index mapping from a subset to a superset. Subset and superset cannot contain duplicate rows.

                                                                                    @@ -428,7 +428,7 @@

                                                                                    Submodules
                                                                                    -coord_list_mapping_pbc(subset, superset, atol: float = 1e-08, pbc: PbcLike = (True, True, True))[source]
                                                                                    +coord_list_mapping_pbc(subset, superset, atol: float = 1e-08, pbc: PbcLike = (True, True, True))[source]

                                                                                    Get the index mapping from a subset to a superset. Superset cannot contain duplicate matching rows.

                                                                                    @@ -449,7 +449,7 @@

                                                                                    Submodules
                                                                                    -find_in_coord_list(coord_list, coord, atol: float = 1e-08)[source]
                                                                                    +find_in_coord_list(coord_list, coord, atol: float = 1e-08)[source]

                                                                                    Find the indices of matches of a particular coord in a coord_list.

                                                                                    Parameters:
                                                                                    @@ -468,7 +468,7 @@

                                                                                    Submodules
                                                                                    -find_in_coord_list_pbc(frac_coord_list, frac_coord, atol: float = 1e-08, pbc: PbcLike = (True, True, True)) → np.ndarray[source]
                                                                                    +find_in_coord_list_pbc(frac_coord_list, frac_coord, atol: float = 1e-08, pbc: PbcLike = (True, True, True)) → np.ndarray[source]

                                                                                    Get the indices of all points in a fractional coord list that are equal to a fractional coord (with a tolerance), taking into account periodic boundary conditions.

                                                                                    @@ -490,7 +490,7 @@

                                                                                    Submodules
                                                                                    -get_angle(v1: ArrayLike, v2: ArrayLike, units: Literal['degrees', 'radians'] = 'degrees') → float[source]
                                                                                    +get_angle(v1: ArrayLike, v2: ArrayLike, units: Literal['degrees', 'radians'] = 'degrees') → float[source]

                                                                                    Calculate the angle between two vectors.

                                                                                    Parameters:
                                                                                    @@ -508,7 +508,7 @@

                                                                                    Submodules
                                                                                    -get_linear_interpolated_value(x_values: ArrayLike, y_values: ArrayLike, x: float) → float[source]
                                                                                    +get_linear_interpolated_value(x_values: ArrayLike, y_values: ArrayLike, x: float) → float[source]

                                                                                    Get an interpolated value by linear interpolation between two values. This method is written to avoid dependency on scipy, which causes issues on threading servers.

                                                                                    @@ -528,7 +528,7 @@

                                                                                    Submodules
                                                                                    -in_coord_list(coord_list, coord, atol: float = 1e-08) → bool[source]
                                                                                    +in_coord_list(coord_list, coord, atol: float = 1e-08) → bool[source]

                                                                                    Test if a particular coord is within a coord_list.

                                                                                    Parameters:
                                                                                    @@ -550,7 +550,7 @@

                                                                                    Submodules
                                                                                    -in_coord_list_pbc(fcoord_list, fcoord, atol: float = 1e-08, pbc: PbcLike = (True, True, True)) → bool[source]
                                                                                    +in_coord_list_pbc(fcoord_list, fcoord, atol: float = 1e-08, pbc: PbcLike = (True, True, True)) → bool[source]

                                                                                    Test if a particular fractional coord is within a fractional coord_list.

                                                                                    Parameters:
                                                                                    @@ -573,7 +573,7 @@

                                                                                    Submodules
                                                                                    -is_coord_subset(subset: ArrayLike, superset: ArrayLike, atol: float = 1e-08) → bool[source]
                                                                                    +is_coord_subset(subset: ArrayLike, superset: ArrayLike, atol: float = 1e-08) → bool[source]

                                                                                    Test if all coords in subset are contained in superset. Doesn’t use periodic boundary conditions.

                                                                                    @@ -595,7 +595,7 @@

                                                                                    Submodules
                                                                                    -is_coord_subset_pbc(subset, superset, atol: float = 1e-08, mask=None, pbc: PbcLike = (True, True, True)) → bool[source]
                                                                                    +is_coord_subset_pbc(subset, superset, atol: float = 1e-08, mask=None, pbc: PbcLike = (True, True, True)) → bool[source]

                                                                                    Test if all fractional coords in subset are contained in superset.

                                                                                    Parameters:
                                                                                    @@ -621,7 +621,7 @@

                                                                                    Submodules
                                                                                    -lattice_points_in_supercell(supercell_matrix)[source]
                                                                                    +lattice_points_in_supercell(supercell_matrix)[source]

                                                                                    Get the list of points on the original lattice contained in the supercell in fractional coordinates (with the supercell basis). e.g. [[2,0,0],[0,1,0],[0,0,1]] returns [[0,0,0],[0.5,0,0]].

                                                                                    @@ -637,7 +637,7 @@

                                                                                    Submodules
                                                                                    -pbc_diff(frac_coords1: ArrayLike, frac_coords2: ArrayLike, pbc: PbcLike = (True, True, True))[source]
                                                                                    +pbc_diff(frac_coords1: ArrayLike, frac_coords2: ArrayLike, pbc: PbcLike = (True, True, True))[source]

                                                                                    Get the ‘fractional distance’ between two coordinates taking into account periodic boundary conditions.

                                                                                    @@ -662,7 +662,7 @@

                                                                                    Submodules
                                                                                    -pbc_shortest_vectors(lattice, frac_coords1, frac_coords2, mask=None, return_d2: bool = False)[source]
                                                                                    +pbc_shortest_vectors(lattice, frac_coords1, frac_coords2, mask=None, return_d2: bool = False)[source]

                                                                                    Get the shortest vectors between two lists of coordinates taking into account periodic boundary conditions and the lattice.

                                                                                    @@ -687,7 +687,7 @@

                                                                                    SubmodulesReturn type: -

                                                                                    np.array

                                                                                    +

                                                                                    np.ndarray

                                                                                    @@ -699,14 +699,14 @@

                                                                                    Submodules
                                                                                    -coord_list_mapping_pbc(subset, superset, atol=1e-08, pbc=(True, True, True))[source]
                                                                                    +coord_list_mapping_pbc(subset, superset, atol=1e-08, pbc=(True, True, True))[source]

                                                                                    Gives the index mapping from a subset to a superset. -Superset cannot contain duplicate matching rows.

                                                                                    +Superset cannot contain duplicate matching rows

                                                                                    Parameters:
                                                                                      -

                                                                                    • subset – List of frac_coords.

                                                                                      • -

                                                                                    • superset – List of frac_coords.

                                                                                      • +

                                                                                    • subset – List of frac_coords

                                                                                      • +

                                                                                    • superset – List of frac_coords

                                                                                    • pbc – a tuple defining the periodic boundary conditions along the three axis of the lattice.

                                                                                    @@ -719,15 +719,15 @@

                                                                                    Submodules
                                                                                    -is_coord_subset_pbc(subset, superset, atol, mask, pbc=(True, True, True))[source]
                                                                                    +is_coord_subset_pbc(subset, superset, atol, mask, pbc=(True, True, True))[source]

                                                                                    Tests if all fractional coords in subset are contained in superset. Allows specification of a mask determining pairs that are not -allowed to match to each other.

                                                                                    +allowed to match to each other

                                                                                    Parameters:
                                                                                      -

                                                                                    • subset – List of fractional coords.

                                                                                      • -

                                                                                    • superset – List of fractional coords.

                                                                                      • +

                                                                                    • subset – List of fractional coords

                                                                                      • +

                                                                                    • superset – List of fractional coords

                                                                                    • pbc – a tuple defining the periodic boundary conditions along the three axis of the lattice.

                                                                                    @@ -740,7 +740,7 @@

                                                                                    Submodules
                                                                                    -pbc_shortest_vectors(lattice, fcoords1, fcoords2, mask=None, return_d2=False, lll_frac_tol=None)[source]
                                                                                    +pbc_shortest_vectors(lattice, fcoords1, fcoords2, mask=None, return_d2=False, lll_frac_tol=None)[source]

                                                                                    Get the shortest vectors between two lists of coordinates taking into account periodic boundary conditions and the lattice.

                                                                                    @@ -748,12 +748,12 @@

                                                                                    Submodules @@ -786,59 +786,59 @@

                                                                                    Submodules
                                                                                    -BibTeX(*args, **kwargs)[source]
                                                                                    +BibTeX(*args, **kwargs)[source]

                                                                                    Perform no good and no bad.

                                                                                    -Doi(*args, **kwargs)[source]
                                                                                    +Doi(*args, **kwargs)[source]

                                                                                    Perform no good and no bad.

                                                                                    -class InactiveDueCreditCollector[source]
                                                                                    +class InactiveDueCreditCollector[source]

                                                                                    Bases: object

                                                                                    Just a stub at the Collector which would not do anything.

                                                                                    -activate(*args, **kwargs)[source]
                                                                                    +activate(*args, **kwargs)[source]

                                                                                    Perform no good and no bad.

                                                                                    -active = False[source]
                                                                                    +active = False[source]
                                                                                    -add(*args, **kwargs)[source]
                                                                                    +add(*args, **kwargs)[source]

                                                                                    Perform no good and no bad.

                                                                                    -cite(*args, **kwargs)[source]
                                                                                    +cite(*args, **kwargs)[source]

                                                                                    Perform no good and no bad.

                                                                                    -dcite(*args, **kwargs)[source]
                                                                                    +dcite(*args, **kwargs)[source]

                                                                                    If I could cite I would.

                                                                                    -dump(*args, **kwargs)[source]
                                                                                    +dump(*args, **kwargs)[source]

                                                                                    Perform no good and no bad.

                                                                                    -load(*args, **kwargs)[source]
                                                                                    +load(*args, **kwargs)[source]

                                                                                    Perform no good and no bad.

                                                                                    @@ -846,13 +846,13 @@

                                                                                    Submodules
                                                                                    -Text(*args, **kwargs)[source]
                                                                                    +Text(*args, **kwargs)[source]

                                                                                    Perform no good and no bad.

                                                                                    -Url(*args, **kwargs)[source]
                                                                                    +Url(*args, **kwargs)[source]

                                                                                    Perform no good and no bad.

                                                                                    @@ -897,13 +897,13 @@

                                                                                    Submodules
                                                                                    -weisfeiler_lehman_graph_hash(graph: nx.Graph, edge_attr=None, node_attr=None, iterations=3, digest_size=16)[source]
                                                                                    +weisfeiler_lehman_graph_hash(graph: nx.Graph, edge_attr=None, node_attr=None, iterations=3, digest_size=16)[source]

                                                                                    Return Weisfeiler Lehman (WL) graph hash.

                                                                                    The function iteratively aggregates and hashes neighborhoods of each node. After each node’s neighbors are hashed to obtain updated node labels, a hashed histogram of resulting labels is returned as the final hash.

                                                                                    Hashes are identical for isomorphic graphs and strong guarantees that -non-isomorphic graphs will get different hashes. See [1]_ for details.

                                                                                    +non-isomorphic graphs will get different hashes. See [1]_ for details.

                                                                                    If no node or edge attributes are provided, the degree of each node is used as its initial label. Otherwise, node and/or edge labels are used to compute the hash.

                                                                                    @@ -959,7 +959,7 @@

                                                                                    Submodules
                                                                                    -weisfeiler_lehman_subgraph_hashes(graph, edge_attr=None, node_attr=None, iterations=3, digest_size=16)[source]
                                                                                    +weisfeiler_lehman_subgraph_hashes(graph, edge_attr=None, node_attr=None, iterations=3, digest_size=16)[source]

                                                                                    Return a dictionary of subgraph hashes by node.

                                                                                    The dictionary is keyed by node to a list of hashes in increasingly sized induced subgraphs containing the nodes within 2*k edges @@ -980,10 +980,10 @@

                                                                                    Submodules[1]_ & [2]_ respectively for details.

                                                                                    +See [1]_ & [2]_ respectively for details.

                                                                                    Hashes are identical for isomorphic subgraphs and there exist strong guarantees that non-isomorphic graphs will get different hashes. -See [1]_ for details.

                                                                                    +See [1]_ for details.

                                                                                    If no node or edge attributes are provided, the degree of each node is used as its initial label. Otherwise, node and/or edge labels are used to compute the hash.

                                                                                    @@ -1049,7 +1049,7 @@

                                                                                    Submodules
                                                                                    -clean_lines(string_list, remove_empty_lines=True, rstrip_only=False) → Generator[str, None, None][source]
                                                                                    +clean_lines(string_list, remove_empty_lines=True, rstrip_only=False) → Generator[str, None, None][source]

                                                                                    Strips whitespace, carriage returns and empty lines from a list of strings.

                                                                                    Parameters:
                                                                                    @@ -1073,7 +1073,7 @@

                                                                                    Submodules
                                                                                    -micro_pyawk(filename, search, results=None, debug=None, postdebug=None)[source]
                                                                                    +micro_pyawk(filename, search, results=None, debug=None, postdebug=None)[source]

                                                                                    Small awk-mimicking search routine.

                                                                                    ‘file’ is file to search through. ‘search’ is the “search program”, a list of lists/tuples with 3 elements; @@ -1106,14 +1106,14 @@

                                                                                    Submodules
                                                                                    -set_python_warnings(warnings)[source]
                                                                                    +set_python_warnings(warnings)[source]

                                                                                    Context manager to set the PYTHONWARNINGS environment variable to the given value. This is useful for preventing spam when using parallel processing.

                                                                                    -tqdm_joblib(tqdm_object: tqdm) → Iterator[None][source]
                                                                                    +tqdm_joblib(tqdm_object: tqdm) → Iterator[None][source]

                                                                                    Context manager to patch joblib to report into tqdm progress bar given as argument.

                                                                                    @@ -1124,7 +1124,7 @@

                                                                                    Submodules
                                                                                    -make_symmetric_matrix_from_upper_tri(val)[source]
                                                                                    +make_symmetric_matrix_from_upper_tri(val)[source]

                                                                                    Given a symmetric matrix in upper triangular matrix form as flat array indexes as: [A_xx,A_yy,A_zz,A_xy,A_xz,A_yz] This will generate the full matrix: @@ -1133,7 +1133,7 @@

                                                                                    Submodules
                                                                                    -round_to_sigfigs(num, sig_figs)[source]
                                                                                    +round_to_sigfigs(num, sig_figs)[source]

                                                                                    Rounds a number rounded to a specific number of significant figures instead of to a specific precision.

                                                                                    @@ -1147,13 +1147,13 @@

                                                                                    Submodules
                                                                                    -jit(func)[source]
                                                                                    +jit(func)[source]

                                                                                    Replacement for numba.jit when numba is not installed that does nothing.

                                                                                    -njit(func)[source]
                                                                                    +njit(func)[source]

                                                                                    Replacement for numba.njit when numba is not installed that does nothing.

                                                                                    @@ -1163,7 +1163,7 @@

                                                                                    Submodules
                                                                                    -add_fig_kwargs(func)[source]
                                                                                    +add_fig_kwargs(func)[source]

                                                                                    Decorator that adds keyword arguments for functions returning matplotlib figures.

                                                                                    The function should return either a matplotlib figure or None to signal @@ -1173,7 +1173,7 @@

                                                                                    Submodules
                                                                                    -format_formula(formula: str) → str[source]
                                                                                    +format_formula(formula: str) → str[source]

                                                                                    Convert str of chemical formula into latex format for labelling purposes.

                                                                                    @@ -1185,7 +1185,7 @@

                                                                                    Submodules
                                                                                    -get_ax3d_fig(ax: Axes = None, **kwargs) → tuple[Axes3D, Figure][source]
                                                                                    +get_ax3d_fig(ax: Axes = None, **kwargs) → tuple[Axes3D, Figure][source]

                                                                                    Helper function used in plot functions supporting an optional Axes3D argument. If ax is None, we build the matplotlib figure and create the Axes3D else we return the current active figure.

                                                                                    @@ -1207,7 +1207,7 @@

                                                                                    Submodules
                                                                                    -get_ax_fig(ax: Axes = None, **kwargs) → tuple[Axes, Figure][source]
                                                                                    +get_ax_fig(ax: Axes = None, **kwargs) → tuple[Axes, Figure][source]

                                                                                    Helper function used in plot functions supporting an optional Axes argument. If ax is None, we build the matplotlib figure and create the Axes else we return the current active figure.

                                                                                    @@ -1229,7 +1229,7 @@

                                                                                    Submodules
                                                                                    -get_axarray_fig_plt(ax_array, nrows=1, ncols=1, sharex: bool = False, sharey: bool = False, squeeze: bool = True, subplot_kw=None, gridspec_kw=None, **fig_kw)[source]
                                                                                    +get_axarray_fig_plt(ax_array, nrows=1, ncols=1, sharex: bool = False, sharey: bool = False, squeeze: bool = True, subplot_kw=None, gridspec_kw=None, **fig_kw)[source]

                                                                                    Helper function used in plot functions that accept an optional array of Axes as argument. If ax_array is None, we build the matplotlib figure and create the array of Axes by calling plt.subplots else we return the @@ -1248,7 +1248,7 @@

                                                                                    Submodules
                                                                                    -periodic_table_heatmap(elemental_data=None, cbar_label='', cbar_label_size=14, show_plot: bool = False, cmap='YlOrRd', cmap_range=None, blank_color='grey', edge_color='white', value_format=None, value_fontsize=10, symbol_fontsize=14, max_row: int = 9, readable_fontcolor=False, pymatviz: bool = True, **kwargs)[source]
                                                                                    +periodic_table_heatmap(elemental_data=None, cbar_label='', cbar_label_size=14, show_plot: bool = False, cmap='YlOrRd', cmap_range=None, blank_color='grey', edge_color='white', value_format=None, value_fontsize=10, symbol_fontsize=14, max_row: int = 9, readable_fontcolor=False, pymatviz: bool = True, **kwargs)[source]

                                                                                    A static method that generates a heat map overlaid on a periodic table.

                                                                                    Parameters:
                                                                                    @@ -1296,7 +1296,7 @@

                                                                                    Submodules
                                                                                    -pretty_plot(width: float = 8, height: float | None = None, ax: Axes = None, dpi: float | None = None, color_cycle: tuple[str, str] = ('qualitative', 'Set1_9')) → Axes[source]
                                                                                    +pretty_plot(width: float = 8, height: float | None = None, ax: Axes = None, dpi: float | None = None, color_cycle: tuple[str, str] = ('qualitative', 'Set1_9')) → Axes[source]

                                                                                    Get a publication quality plot, with nice defaults for font sizes etc.

                                                                                    Parameters:
                                                                                    @@ -1322,7 +1322,7 @@

                                                                                    Submodules
                                                                                    -pretty_plot_two_axis(x, y1, y2, xlabel=None, y1label=None, y2label=None, width: float = 8, height: float | None = None, dpi=300, **plot_kwargs)[source]
                                                                                    +pretty_plot_two_axis(x, y1, y2, xlabel=None, y1label=None, y2label=None, width: float = 8, height: float | None = None, dpi=300, **plot_kwargs)[source]

                                                                                    Variant of pretty_plot that does a dual axis plot. Adapted from matplotlib examples. Makes it easier to create plots with different axes.

                                                                                    @@ -1355,7 +1355,7 @@

                                                                                    Submodules
                                                                                    -pretty_polyfit_plot(x: ArrayLike, y: ArrayLike, deg: int = 1, xlabel=None, ylabel=None, **kwargs)[source]
                                                                                    +pretty_polyfit_plot(x: ArrayLike, y: ArrayLike, deg: int = 1, xlabel=None, ylabel=None, **kwargs)[source]

                                                                                    Convenience method to plot data with trend lines based on polynomial fit.

                                                                                    Parameters:
                                                                                    @@ -1369,14 +1369,14 @@

                                                                                    SubmodulesReturns: -

                                                                                    matplotlib.pyplot object.

                                                                                    +

                                                                                    plt.Axes

                                                                                    -van_arkel_triangle(list_of_materials: Sequence, annotate: bool = True)[source]
                                                                                    +van_arkel_triangle(list_of_materials: Sequence, annotate: bool = True)[source]

                                                                                    A static method that generates a binary van Arkel-Ketelaar triangle to quantify the ionic, metallic and covalent character of a compound by plotting the electronegativity difference (y) vs average (x). @@ -1419,26 +1419,26 @@

                                                                                    Submodules
                                                                                    -class Author(name: str, email: str)[source]
                                                                                    +class Author(name: str, email: str)[source]

                                                                                    Bases: NamedTuple

                                                                                    An Author contains two fields: name and email. It is meant to represent the author of a Structure or the author of a code that was applied to a Structure.

                                                                                    Create new instance of Author(name, email)

                                                                                    -as_dict()[source]
                                                                                    +as_dict()[source]

                                                                                    Get MSONable dict.

                                                                                    -email: str[source]
                                                                                    +email: str[source]

                                                                                    Alias for field number 1

                                                                                    -classmethod from_dict(dct: dict) → Self[source]
                                                                                    +classmethod from_dict(dct: dict) → Self[source]
                                                                                    Parameters:

                                                                                    dct (dict) – Dict representation.

                                                                                    @@ -1451,13 +1451,13 @@

                                                                                    Submodules
                                                                                    -name: str[source]
                                                                                    +name: str[source]

                                                                                    Alias for field number 0

                                                                                    -classmethod parse_author(author) → Self[source]
                                                                                    +classmethod parse_author(author) → Self[source]

                                                                                    Parse an Author object from either a String, dict, or tuple.

                                                                                    Parameters:
                                                                                    @@ -1474,7 +1474,7 @@

                                                                                    Submodules
                                                                                    -class HistoryNode(name: str, url: str, description: str)[source]
                                                                                    +class HistoryNode(name: str, url: str, description: str)[source]

                                                                                    Bases: NamedTuple

                                                                                    A HistoryNode represents a step in the chain of events that lead to a Structure. HistoryNodes leave ‘breadcrumbs’ so that you can trace back how @@ -1486,7 +1486,7 @@

                                                                                    Submodules
                                                                                    -name[source]
                                                                                    +name[source]

                                                                                    The name of a code or resource that this Structure encountered in its history.

                                                                                    Type:
                                                                                    @@ -1497,7 +1497,7 @@

                                                                                    Submodules
                                                                                    -url[source]
                                                                                    +url[source]

                                                                                    The URL of that code/resource.

                                                                                    Type:
                                                                                    @@ -1508,7 +1508,7 @@

                                                                                    Submodules
                                                                                    -description[source]
                                                                                    +description[source]

                                                                                    A free-form description of how the code/resource is related to the Structure.

                                                                                    Type:
                                                                                    @@ -1520,19 +1520,19 @@

                                                                                    Submodules
                                                                                    -as_dict() → dict[str, str][source]
                                                                                    +as_dict() → dict[str, str][source]

                                                                                    Get MSONable dict.

                                                                                    -description: str[source]
                                                                                    +description: str[source]

                                                                                    Alias for field number 2

                                                                                    -classmethod from_dict(dct: dict[str, str]) → Self[source]
                                                                                    +classmethod from_dict(dct: dict[str, str]) → Self[source]
                                                                                    Parameters:

                                                                                    dct (dict) – Dict representation.

                                                                                    @@ -1545,13 +1545,13 @@

                                                                                    Submodules
                                                                                    -name: str[source]
                                                                                    +name: str[source]

                                                                                    Alias for field number 0

                                                                                    -classmethod parse_history_node(h_node) → Self[source]
                                                                                    +classmethod parse_history_node(h_node) → Self[source]

                                                                                    Parse a History Node object from either a dict or a tuple.

                                                                                    Parameters:
                                                                                    @@ -1565,7 +1565,7 @@

                                                                                    Submodules
                                                                                    -url: str[source]
                                                                                    +url: str[source]

                                                                                    Alias for field number 1

                                                                                    @@ -1573,7 +1573,7 @@

                                                                                    Submodules
                                                                                    -class StructureNL(struct_or_mol, authors, projects=None, references='', remarks=None, data=None, history=None, created_at=None)[source]
                                                                                    +class StructureNL(struct_or_mol, authors, projects=None, references='', remarks=None, data=None, history=None, created_at=None)[source]

                                                                                    Bases: object

                                                                                    The Structure Notation Language (SNL, pronounced ‘snail’) is a container for a pymatgen Structure/Molecule object with some additional fields for enhanced provenance.

                                                                                    @@ -1616,13 +1616,13 @@

                                                                                    Submodules
                                                                                    -as_dict()[source]
                                                                                    +as_dict()[source]

                                                                                    Get MSONable dict.

                                                                                    -classmethod from_dict(dct: dict) → Self[source]
                                                                                    +classmethod from_dict(dct: dict) → Self[source]
                                                                                    Parameters:

                                                                                    dct (dict) – Dict representation.

                                                                                    @@ -1635,7 +1635,7 @@

                                                                                    Submodules
                                                                                    -classmethod from_structures(structures: Sequence[Structure], authors: Sequence[dict[str, str]], projects=None, references='', remarks=None, data=None, histories=None, created_at=None) → list[Self][source]
                                                                                    +classmethod from_structures(structures: Sequence[Structure], authors: Sequence[dict[str, str]], projects=None, references='', remarks=None, data=None, histories=None, created_at=None) → list[Self][source]

                                                                                    A convenience method for getting a list of StructureNL objects by specifying structures and metadata separately. Some of the metadata is applied to all of the structures for ease of use.

                                                                                    @@ -1668,7 +1668,7 @@

                                                                                    Submodules
                                                                                    -is_valid_bibtex(reference: str) → bool[source]
                                                                                    +is_valid_bibtex(reference: str) → bool[source]

                                                                                    Use pybtex to validate that a reference is in proper BibTeX format.

                                                                                    Parameters:
                                                                                    @@ -1689,17 +1689,17 @@

                                                                                    Submodules
                                                                                    -class Stringify[source]
                                                                                    +class Stringify[source]

                                                                                    Bases: object

                                                                                    Mix-in class for string formatting, e.g. superscripting numbers and symbols or superscripting.

                                                                                    -STRING_MODE = 'SUBSCRIPT'[source]
                                                                                    +STRING_MODE = 'SUBSCRIPT'[source]
                                                                                    -to_html_string() → str[source]
                                                                                    +to_html_string() → str[source]

                                                                                    Generate a HTML formatted string. This uses the output from to_latex_string to generate a HTML output.

                                                                                    Returns:
                                                                                    @@ -1710,7 +1710,7 @@

                                                                                    Submodules
                                                                                    -to_latex_string() → str[source]
                                                                                    +to_latex_string() → str[source]

                                                                                    Generate a LaTeX formatted string. The mode is set by the class variable STRING_MODE, which defaults to “SUBSCRIPT”. e.g. Fe2O3 is transformed to Fe$_{2}$O$_{3}$. Setting STRING_MODE to “SUPERSCRIPT” creates superscript, e.g. Fe2+ becomes Fe^{2+}. The initial string is obtained from the class’s __str__ method.

                                                                                    @@ -1726,14 +1726,14 @@

                                                                                    Submodules
                                                                                    -to_pretty_string() → str[source]
                                                                                    +to_pretty_string() → str[source]

                                                                                    A pretty string representation. By default, the __str__ output is used, but this method can be overridden if a different representation from default is desired.

                                                                                    -to_unicode_string()[source]
                                                                                    +to_unicode_string()[source]

                                                                                    Unicode string with proper sub and superscripts. Note that this works only with systems where the sub and superscripts are pure integers.

                                                                                    @@ -1742,7 +1742,7 @@

                                                                                    Submodules
                                                                                    -charge_string(charge, brackets=True, explicit_one=True)[source]
                                                                                    +charge_string(charge, brackets=True, explicit_one=True)[source]

                                                                                    Get a string representing the charge of an Ion. By default, the charge is placed in brackets with the sign preceding the magnitude, e.g. ‘[+2]’. For uncharged species, the string returned is ‘(aq)’.

                                                                                    @@ -1760,7 +1760,7 @@

                                                                                    Submodules
                                                                                    -disordered_formula(disordered_struct, symbols=('x', 'y', 'z'), fmt='plain')[source]
                                                                                    +disordered_formula(disordered_struct, symbols=('x', 'y', 'z'), fmt='plain')[source]

                                                                                    Get a formula of a form like AxB1-x (x=0.5) for disordered structures. Will only return a formula for disordered structures with one @@ -1788,7 +1788,7 @@

                                                                                    Submodules
                                                                                    -formula_double_format(afloat, ignore_ones=True, tol: float = 1e-08)[source]
                                                                                    +formula_double_format(afloat, ignore_ones=True, tol: float = 1e-08)[source]

                                                                                    This function is used to make pretty formulas by formatting the amounts. Instead of Li1.0 Fe1.0 P1.0 O4.0, you get LiFePO4.

                                                                                    @@ -1807,7 +1807,7 @@

                                                                                    Submodules
                                                                                    -htmlify(formula: str) → str[source]
                                                                                    +htmlify(formula: str) → str[source]

                                                                                    Generate a HTML formatted formula, e.g. Fe2O3 is transformed to Fe<sub>2</sub>O</sub>3</sub>.

                                                                                    Note that Composition now has a to_html_string() method that may @@ -1821,7 +1821,7 @@

                                                                                    Submodules
                                                                                    -latexify(formula: str, bold: bool = False)[source]
                                                                                    +latexify(formula: str, bold: bool = False)[source]

                                                                                    Generate a LaTeX formatted formula. e.g. Fe2O3 is transformed to Fe$_{2}$O$_{3}$.

                                                                                    Note that Composition now has a to_latex_string() method that may @@ -1841,7 +1841,7 @@

                                                                                    Submodules
                                                                                    -latexify_spacegroup(spacegroup_symbol)[source]
                                                                                    +latexify_spacegroup(spacegroup_symbol)[source]

                                                                                    Generate a latex formatted spacegroup. e.g. P2_1/c is converted to P2$_{1}$/c and P-1 is converted to P$\overline{1}$.

                                                                                    Note that SymmetryGroup now has a to_latex_string() method that may @@ -1858,7 +1858,7 @@

                                                                                    Submodules
                                                                                    -str_delimited(results, header=None, delimiter='\t')[source]
                                                                                    +str_delimited(results, header=None, delimiter='\t')[source]

                                                                                    Given a tuple of tuples, generate a delimited string form. >>> results = [[“a”, “b”, “c”], [“d”, “e”, “f”], [1, 2, 3]] >>> print(str_delimited(results, delimiter=”,”)) @@ -1881,13 +1881,13 @@

                                                                                    Submodules
                                                                                    -stream_has_colors(stream)[source]
                                                                                    +stream_has_colors(stream)[source]

                                                                                    True if stream supports colors. Python cookbook, #475186.

                                                                                    -transformation_to_string(matrix, translation_vec=(0, 0, 0), components=('x', 'y', 'z'), c='', delim=',')[source]
                                                                                    +transformation_to_string(matrix, translation_vec=(0, 0, 0), components=('x', 'y', 'z'), c='', delim=',')[source]

                                                                                    Convenience method. Given matrix returns string, e.g. x+2y+1/4.

                                                                                    Parameters:
                                                                                    @@ -1908,7 +1908,7 @@

                                                                                    Submodules
                                                                                    -unicodeify(formula: str) → str[source]
                                                                                    +unicodeify(formula: str) → str[source]

                                                                                    Generate a formula with unicode subscripts, e.g. Fe2O3 is transformed to Fe₂O₃. Does not support formulae with decimal points.

                                                                                    Note that Composition now has a to_unicode_string() method that may @@ -1922,7 +1922,7 @@

                                                                                    Submodules
                                                                                    -unicodeify_spacegroup(spacegroup_symbol)[source]
                                                                                    +unicodeify_spacegroup(spacegroup_symbol)[source]

                                                                                    Generate a unicode formatted spacegroup. e.g. P2$_{1}$/c is converted to P2₁/c and P$\overline{1}$ is converted to P̅1.

                                                                                    Note that SymmetryGroup now has a to_unicode_string() method that @@ -1939,7 +1939,7 @@

                                                                                    Submodules
                                                                                    -unicodeify_species(specie_string)[source]
                                                                                    +unicodeify_species(specie_string)[source]

                                                                                    Generate a unicode formatted species string, with appropriate superscripts for oxidation states.

                                                                                    Note that Species now has a to_unicode_string() method that diff --git a/docs/pymatgen.util.testing.html b/docs/pymatgen.util.testing.html index 0c8b15b490b..29a46fc8cfc 100644 --- a/docs/pymatgen.util.testing.html +++ b/docs/pymatgen.util.testing.html @@ -4,7 +4,7 @@ - pymatgen.util.testing package — pymatgen 2024.8.9 documentation + pymatgen.util.testing package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@

                                                                                    - 2024.8.9 + 2024.7.18
                                                                                    @@ -94,7 +94,7 @@ materials science, etc.

                                                                                    -class PymatgenTest(methodName='runTest')[source]
                                                                                    +class PymatgenTest(methodName='runTest')[source]

                                                                                    Bases: TestCase

                                                                                    Extends unittest.TestCase with several assert methods for array and str comparison.

                                                                                    Create an instance of the class that will use the named test @@ -102,12 +102,12 @@ not have a method with the specified name.

                                                                                    -TEST_STRUCTURES: ClassVar[dict[str | Path, Structure | None]] = {PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/BaNiO3.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/CsCl.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/Graphite.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/He_BCC.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/K2O2.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/La2CoO4F.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/Li10GeP2S12.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/Li2O.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/Li2O2.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/Li3V2(PO4)3.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/LiFePO4.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/NaFePO4.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/Pb2TiZrO6.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/Si.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/SiO2.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/Si_SiO2_Interface.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/Sn.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/SrTiO3.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/TiO2.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/TlBiSe2.json'): None, PosixPath('/Users/yang/developer/pymatgen/src/pymatgen/util/testing/../structures/VO2.json'): None}[source]
                                                                                    +TEST_STRUCTURES: ClassVar[dict[str | Path, Structure | None]] = {PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/BaNiO3.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/CsCl.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/Graphite.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/He_BCC.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/K2O2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/La2CoO4F.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/Li10GeP2S12.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/Li2O.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/Li2O2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/Li3V2(PO4)3.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/LiFePO4.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/NaFePO4.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/Pb2TiZrO6.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/Si.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/SiO2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/Si_SiO2_Interface.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/Sn.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/SrTiO3.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/TiO2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/TlBiSe2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/VO2.json'): None}[source]
                                                                                    -assert_msonable(obj: MSONable, test_is_subclass: bool = True) → str[source]
                                                                                    +assert_msonable(obj: MSONable, test_is_subclass: bool = True) → str[source]

                                                                                    Test if obj is MSONable and verify the contract is fulfilled.

                                                                                    By default, the method tests whether obj is an instance of MSONable. This check can be deactivated by setting test_is_subclass=False.

                                                                                    @@ -115,13 +115,13 @@
                                                                                    -static assert_str_content_equal(actual, expected)[source]
                                                                                    +static assert_str_content_equal(actual, expected)[source]

                                                                                    Test if two strings are equal, ignoring things like trailing spaces, etc.

                                                                                    -classmethod get_structure(name: str) → Structure[source]
                                                                                    +classmethod get_structure(name: str) → Structure[source]

                                                                                    Lazily load a structure from pymatgen/util/structures.

                                                                                    Parameters:
                                                                                    @@ -135,7 +135,7 @@
                                                                                    -serialize_with_pickle(objects: Any, protocols: Sequence[int] | None = None, test_eq: bool = True)[source]
                                                                                    +serialize_with_pickle(objects: Any, protocols: Sequence[int] | None = None, test_eq: bool = True)[source]

                                                                                    Test whether the object(s) can be serialized and deserialized with pickle. This method tries to serialize the objects with pickle and the protocols specified in input. Then it deserializes the pickle format diff --git a/docs/pymatgen.vis.html b/docs/pymatgen.vis.html index 53ffba79a0a..49d5192193f 100644 --- a/docs/pymatgen.vis.html +++ b/docs/pymatgen.vis.html @@ -4,7 +4,7 @@ - pymatgen.vis package — pymatgen 2024.8.9 documentation + pymatgen.vis package — pymatgen 2024.7.18 documentation @@ -17,7 +17,7 @@ - + @@ -37,7 +37,7 @@

                                                                                    - 2024.8.9 + 2024.7.18
                                                                                    @@ -156,7 +156,7 @@

                                                                                    Submodules
                                                                                    -class SpectrumPlotter(xshift=0.0, yshift=0.0, stack=False, color_cycle=('qualitative', 'Set1_9'))[source]
                                                                                    +class SpectrumPlotter(xshift=0.0, yshift=0.0, stack=False, color_cycle=('qualitative', 'Set1_9'))[source]

                                                                                    Bases: object

                                                                                    Plot Spectrum objects and subclasses.

                                                                                    Note that the interface is extremely flexible given that there are many @@ -191,7 +191,7 @@

                                                                                    Submodules
                                                                                    -add_spectra(spectra_dict, key_sort_func=None)[source]
                                                                                    +add_spectra(spectra_dict, key_sort_func=None)[source]

                                                                                    Add a dictionary of Spectrum, with an optional sorting function for the keys.

                                                                                    @@ -206,7 +206,7 @@

                                                                                    Submodules
                                                                                    -add_spectrum(label, spectrum, color=None)[source]
                                                                                    +add_spectrum(label, spectrum, color=None)[source]

                                                                                    Adds a Spectrum for plotting.

                                                                                    Parameters:
                                                                                    @@ -223,7 +223,7 @@

                                                                                    Submodules
                                                                                    -get_plot(xlim=None, ylim=None)[source]
                                                                                    +get_plot(xlim=None, ylim=None)[source]

                                                                                    Get a matplotlib plot showing the DOS.

                                                                                    Parameters:
                                                                                    @@ -238,7 +238,7 @@

                                                                                    Submodules
                                                                                    -save_plot(filename: str, **kwargs)[source]
                                                                                    +save_plot(filename: str, **kwargs)[source]

                                                                                    Save matplotlib plot to a file.

                                                                                    Parameters:
                                                                                    @@ -252,7 +252,7 @@

                                                                                    Submodules
                                                                                    -show(**kwargs)[source]
                                                                                    +show(**kwargs)[source]

                                                                                    Show the plot using matplotlib.

                                                                                    @@ -264,7 +264,7 @@

                                                                                    Submodules
                                                                                    -quick_view(structure, bonds=True, conventional=False, transform=None, show_box=True, bond_tol=0.2, stick_radius=0.1)[source]
                                                                                    +quick_view(structure, bonds=True, conventional=False, transform=None, show_box=True, bond_tol=0.2, stick_radius=0.1)[source]

                                                                                    A function to visualize pymatgen Structure objects in jupyter notebook using chemview package.

                                                                                    Parameters:
                                                                                    @@ -291,13 +291,13 @@

                                                                                    Submodules
                                                                                    -class MultiStructuresInteractorStyle(parent)[source]
                                                                                    +class MultiStructuresInteractorStyle(parent)[source]

                                                                                    Bases: StructureInteractorStyle

                                                                                    Interactor for MultiStructureVis.

                                                                                    Initialize MultiStructuresInteractorStyle.

                                                                                    -keyPressEvent(obj, event)[source]
                                                                                    +keyPressEvent(obj, event)[source]

                                                                                    Key press event.

                                                                                    @@ -305,7 +305,7 @@

                                                                                    Submodules
                                                                                    -class MultiStructuresVis(element_color_mapping=None, show_unit_cell=True, show_bonds=False, show_polyhedron=False, poly_radii_tol_factor=0.5, excluded_bonding_elements=None, animated_movie_options={'looping_type': 'restart', 'number_of_loops': 1, 'time_between_frames': 0.1, 'time_between_loops': 1.0})[source]
                                                                                    +class MultiStructuresVis(element_color_mapping=None, show_unit_cell=True, show_bonds=False, show_polyhedron=False, poly_radii_tol_factor=0.5, excluded_bonding_elements=None, animated_movie_options={'looping_type': 'restart', 'number_of_loops': 1, 'time_between_frames': 0.1, 'time_between_loops': 1.0})[source]

                                                                                    Bases: StructureVis

                                                                                    Visualization for multiple structures.

                                                                                    @@ -335,24 +335,24 @@

                                                                                    Submodules
                                                                                    -DEFAULT_ANIMATED_MOVIE_OPTIONS: ClassVar[dict[str, str | float]] = {'looping_type': 'restart', 'number_of_loops': 1, 'time_between_frames': 0.1, 'time_between_loops': 1.0}[source]
                                                                                    +DEFAULT_ANIMATED_MOVIE_OPTIONS: ClassVar[dict[str, str | float]] = {'looping_type': 'restart', 'number_of_loops': 1, 'time_between_frames': 0.1, 'time_between_loops': 1.0}[source]

                                                                                    -apply_tags()[source]
                                                                                    +apply_tags()[source]

                                                                                    Apply tags.

                                                                                    -display_help()[source]
                                                                                    +display_help()[source]

                                                                                    Display the help for various keyboard shortcuts.

                                                                                    -display_info(info)[source]
                                                                                    +display_info(info)[source]
                                                                                    Parameters:

                                                                                    info (str) – Information.

                                                                                    @@ -362,7 +362,7 @@

                                                                                    Submodules
                                                                                    -display_warning(warning)[source]
                                                                                    +display_warning(warning)[source]
                                                                                    Parameters:

                                                                                    warning (str) – Warning.

                                                                                    @@ -372,19 +372,19 @@

                                                                                    Submodules
                                                                                    -erase_info()[source]
                                                                                    +erase_info()[source]

                                                                                    Erase all info.

                                                                                    -erase_warning()[source]
                                                                                    +erase_warning()[source]

                                                                                    Remove warnings.

                                                                                    -set_animated_movie_options(animated_movie_options=None)[source]
                                                                                    +set_animated_movie_options(animated_movie_options=None)[source]
                                                                                    Parameters:

                                                                                    animated_movie_options (dict) – Options for animated movie.

                                                                                    @@ -394,7 +394,7 @@

                                                                                    Submodules
                                                                                    -set_structure(structure: Structure, reset_camera=True, to_unit_cell=False)[source]
                                                                                    +set_structure(structure: Structure, reset_camera=True, to_unit_cell=False)[source]

                                                                                    Add a structure to the visualizer.

                                                                                    Parameters:
                                                                                    @@ -410,7 +410,7 @@

                                                                                    Submodules
                                                                                    -set_structures(structures: Sequence[Structure], tags=None)[source]
                                                                                    +set_structures(structures: Sequence[Structure], tags=None)[source]

                                                                                    Add list of structures to the visualizer.

                                                                                    Parameters:
                                                                                    @@ -426,31 +426,31 @@

                                                                                    Submodules
                                                                                    -class StructureInteractorStyle(parent)[source]
                                                                                    -

                                                                                    Bases: vtkInteractorStyleTrackballCamera

                                                                                    +class StructureInteractorStyle(parent)[source] +

                                                                                    Bases: object

                                                                                    A custom interactor style for visualizing structures.

                                                                                    Initialize StructureInteractorStyle.

                                                                                    -keyPressEvent(obj, _event)[source]
                                                                                    +keyPressEvent(obj, _event)[source]

                                                                                    Key press event.

                                                                                    -leftButtonPressEvent(obj, event)[source]
                                                                                    +leftButtonPressEvent(obj, event)[source]

                                                                                    Left mouse button press event.

                                                                                    -leftButtonReleaseEvent(obj, event)[source]
                                                                                    +leftButtonReleaseEvent(obj, event)[source]

                                                                                    Left mouse button release event.

                                                                                    -mouseMoveEvent(obj, event)[source]
                                                                                    +mouseMoveEvent(obj, event)[source]

                                                                                    Mouse move event.

                                                                                    @@ -458,7 +458,7 @@

                                                                                    Submodules
                                                                                    -class StructureVis(element_color_mapping=None, show_unit_cell=True, show_bonds=False, show_polyhedron=True, poly_radii_tol_factor=0.5, excluded_bonding_elements=None)[source]
                                                                                    +class StructureVis(element_color_mapping=None, show_unit_cell=True, show_bonds=False, show_polyhedron=True, poly_radii_tol_factor=0.5, excluded_bonding_elements=None)[source]

                                                                                    Bases: object

                                                                                    Structure visualization using VTK.

                                                                                    Constructs a Structure Visualization.

                                                                                    @@ -504,7 +504,7 @@

                                                                                    Submodules
                                                                                    -add_bonds(neighbors, center, color=None, opacity=None, radius=0.1)[source]
                                                                                    +add_bonds(neighbors, center, color=None, opacity=None, radius=0.1)[source]

                                                                                    Adds bonds for a site.

                                                                                    Parameters:
                                                                                    @@ -521,7 +521,7 @@

                                                                                    Submodules
                                                                                    -add_edges(edges: Sequence[Sequence[Sequence[float]]], type: str = 'line', linewidth: float = 2, color: tuple[float, float, float] = (0.0, 0.0, 0.0)) → None[source]
                                                                                    +add_edges(edges: Sequence[Sequence[Sequence[float]]], type: str = 'line', linewidth: float = 2, color: tuple[float, float, float] = (0.0, 0.0, 0.0)) → None[source]
                                                                                    Parameters:
                                                                                      @@ -536,7 +536,7 @@

                                                                                      Submodules
                                                                                      -add_faces(faces, color, opacity=0.35)[source]
                                                                                      +add_faces(faces, color, opacity=0.35)[source]

                                                                                      Adding face of polygon.

                                                                                      Parameters:
                                                                                      @@ -551,7 +551,7 @@

                                                                                      Submodules
                                                                                      -add_line(start, end, color=(0.5, 0.5, 0.5), width=1)[source]
                                                                                      +add_line(start, end, color=(0.5, 0.5, 0.5), width=1)[source]

                                                                                      Adds a line.

                                                                                      Parameters:
                                                                                      @@ -567,7 +567,7 @@

                                                                                      Submodules
                                                                                      -add_partial_sphere(coords, radius, color, start=0, end=360, opacity=1.0)[source]
                                                                                      +add_partial_sphere(coords, radius, color, start=0, end=360, opacity=1.0)[source]

                                                                                      Adding a partial sphere (to display partial occupancies.

                                                                                      Parameters:
                                                                                      @@ -585,19 +585,19 @@

                                                                                      Submodules
                                                                                      -add_picker()[source]
                                                                                      +add_picker()[source]

                                                                                      Create a cell picker.

                                                                                      -add_picker_fixed()[source]
                                                                                      +add_picker_fixed()[source]

                                                                                      Create a cell picker.

                                                                                      -add_polyhedron(neighbors, center, color, opacity=1.0, draw_edges=False, edges_color=(0.0, 0.0, 0.0), edges_linewidth=2)[source]
                                                                                      +add_polyhedron(neighbors, center, color, opacity=1.0, draw_edges=False, edges_color=(0.0, 0.0, 0.0), edges_linewidth=2)[source]

                                                                                      Adds a polyhedron.

                                                                                      Parameters:
                                                                                      @@ -616,7 +616,7 @@

                                                                                      Submodules
                                                                                      -add_site(site)[source]
                                                                                      +add_site(site)[source]

                                                                                      Add a site to the render window. The site is displayed as a sphere, the color of which is determined based on the element. Partially occupied sites are displayed as a single element color, though the site info @@ -630,7 +630,7 @@

                                                                                      Submodules
                                                                                      -add_text(coords, text, color=(0, 0, 0))[source]
                                                                                      +add_text(coords, text, color=(0, 0, 0))[source]

                                                                                      Add text at a coordinate.

                                                                                      Parameters:
                                                                                      @@ -645,7 +645,7 @@

                                                                                      Submodules
                                                                                      -add_triangle(neighbors, color, center=None, opacity=0.4, draw_edges=False, edges_color=(0.0, 0.0, 0.0), edges_linewidth=2)[source]
                                                                                      +add_triangle(neighbors, color, center=None, opacity=0.4, draw_edges=False, edges_color=(0.0, 0.0, 0.0), edges_linewidth=2)[source]

                                                                                      Adds a triangular surface between three atoms.

                                                                                      Parameters:
                                                                                      @@ -664,19 +664,19 @@

                                                                                      Submodules
                                                                                      -display_help()[source]
                                                                                      +display_help()[source]

                                                                                      Display the help for various keyboard shortcuts.

                                                                                      -orthogonalize_structure()[source]
                                                                                      +orthogonalize_structure()[source]

                                                                                      Orthogonalize the structure.

                                                                                      -redraw(reset_camera=False)[source]
                                                                                      +redraw(reset_camera=False)[source]

                                                                                      Redraw the render window.

                                                                                      Parameters:
                                                                                      @@ -688,7 +688,7 @@

                                                                                      Submodules
                                                                                      -rotate_view(axis_ind=0, angle=0)[source]
                                                                                      +rotate_view(axis_ind=0, angle=0)[source]

                                                                                      Rotate the camera view.

                                                                                      Parameters:
                                                                                      @@ -702,7 +702,7 @@

                                                                                      Submodules
                                                                                      -set_structure(structure: Structure, reset_camera=True, to_unit_cell=True)[source]
                                                                                      +set_structure(structure: Structure, reset_camera=True, to_unit_cell=True)[source]

                                                                                      Add a structure to the visualizer.

                                                                                      Parameters:
                                                                                      @@ -718,13 +718,13 @@

                                                                                      Submodules
                                                                                      -show()[source]
                                                                                      +show()[source]

                                                                                      Display the visualizer.

                                                                                      -write_image(filename='image.png', magnification=1, image_format='png')[source]
                                                                                      +write_image(filename='image.png', magnification=1, image_format='png')[source]

                                                                                      Save render window to an image.

                                                                                      Parameters:
                                                                                      @@ -739,7 +739,7 @@

                                                                                      Submodules
                                                                                      -zoom(factor)[source]
                                                                                      +zoom(factor)[source]

                                                                                      Zoom the camera view by a factor.

                                                                                      @@ -747,7 +747,7 @@

                                                                                      Submodules
                                                                                      -make_movie(structures, output_filename='movie.mp4', zoom=1.0, fps=20, bitrate='10000k', quality=1, **kwargs)[source]
                                                                                      +make_movie(structures, output_filename='movie.mp4', zoom=1.0, fps=20, bitrate='10000k', quality=1, **kwargs)[source]

                                                                                      Generate a movie from a sequence of structures using vtk and ffmpeg.

                                                                                      Parameters:
                                                                                      diff --git a/pyproject.toml b/pyproject.toml index 874d84fe91c..60ae2c8641a 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -78,7 +78,7 @@ dependencies = [ # https://numpy.org/devdocs/dev/depending_on_numpy.html#runtime-dependency-version-ranges "numpy>=1.25.0,<3", ] -version = "2024.9.10" +version = "2024.9.17.1" [project.urls] Homepage = "https://pymatgen.org" diff --git a/src/pymatgen/analysis/chempot_diagram.py b/src/pymatgen/analysis/chempot_diagram.py index b051f58321e..6247aed2e15 100644 --- a/src/pymatgen/analysis/chempot_diagram.py +++ b/src/pymatgen/analysis/chempot_diagram.py @@ -646,7 +646,7 @@ def simple_pca(data: np.ndarray, k: int = 2) -> tuple[np.ndarray, np.ndarray, np Returns: tuple: projected data, eigenvalues, eigenvectors """ - data -= np.mean(data.T, axis=1) # centering the data + data = data - np.mean(data.T, axis=1) # centering the data cov = np.cov(data.T) # calculating covariance matrix v, w = np.linalg.eig(cov) # performing eigendecomposition idx = v.argsort()[::-1] # sorting the components diff --git a/src/pymatgen/analysis/phase_diagram.py b/src/pymatgen/analysis/phase_diagram.py index 3c96cb2c572..d3edca38b28 100644 --- a/src/pymatgen/analysis/phase_diagram.py +++ b/src/pymatgen/analysis/phase_diagram.py @@ -2972,7 +2972,7 @@ def _create_plotly_element_annotations(self): for d in ["xref", "yref"]: annotation.pop(d) # Scatter3d cannot contain xref, yref if self._dim == 3: - annotation.update(x=x, y=y) + annotation.update(x=y, y=x) if entry.composition.is_element: z = 0.9 * self._min_energy # place label 10% above base diff --git a/src/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py index d8deb7da7e7..e153cd0b1a2 100644 --- a/src/pymatgen/io/vasp/inputs.py +++ b/src/pymatgen/io/vasp/inputs.py @@ -2277,9 +2277,7 @@ def from_symbol_and_functional( functional_subdir = SETTINGS.get("PMG_VASP_PSP_SUB_DIRS", {}).get(functional, cls.functional_dir[functional]) PMG_VASP_PSP_DIR = SETTINGS.get("PMG_VASP_PSP_DIR") if PMG_VASP_PSP_DIR is None: - raise PmgVaspPspDirError( - f"No POTCAR for {symbol} with {functional=} found. Please set the PMG_VASP_PSP_DIR in .pmgrc.yaml." - ) + raise PmgVaspPspDirError("Set PMG_VASP_PSP_DIR= in .pmgrc.yaml (needed to find POTCARs)") if not os.path.isdir(PMG_VASP_PSP_DIR): raise FileNotFoundError(f"{PMG_VASP_PSP_DIR=} does not exist.") diff --git a/src/pymatgen/io/vasp/outputs.py b/src/pymatgen/io/vasp/outputs.py index c4cef04d8e9..f954554d0f6 100644 --- a/src/pymatgen/io/vasp/outputs.py +++ b/src/pymatgen/io/vasp/outputs.py @@ -624,6 +624,8 @@ def converged_electronic(self) -> bool: while set(final_elec_steps[idx]) == to_check: idx += 1 return idx + 1 != self.parameters["NELM"] + if self.incar.get("ALGO", "").upper() == "EXACT" and self.incar.get("NELM") == 1: + return True return len(final_elec_steps) < self.parameters["NELM"] @property @@ -1699,8 +1701,10 @@ def __init__( self.separate_spins = separate_spins with zopen(filename, mode="rt") as file: - self.efermi = self.eigenvalues = self.projected_eigenvalues = None - parsed_header = in_kpoints_opt = False + self.efermi = None + parsed_header = False + in_kpoints_opt = False + self.eigenvalues = self.projected_eigenvalues = None self.kpoints_opt_props = None for event, elem in ET.iterparse(file, events=["start", "end"]): tag = elem.tag @@ -1980,7 +1984,10 @@ def __init__(self, filename: PathLike) -> None: # For single atom systems, VASP doesn't print a total line, so # reverse parsing is very difficult - read_charge = read_mag_x = read_mag_y = read_mag_z = False # for SOC calculations only + read_charge = False + read_mag_x = False + read_mag_y = False # for SOC calculations only + read_mag_z = False all_lines.reverse() for clean in all_lines: if read_charge or read_mag_x or read_mag_y or read_mag_z: @@ -1999,7 +2006,10 @@ def __init__(self, filename: PathLike) -> None: elif read_mag_z: mag_z.append(dict(zip(header, tokens, strict=True))) elif clean.startswith("tot"): - read_charge = read_mag_x = read_mag_y = read_mag_z = False + read_charge = False + read_mag_x = False + read_mag_y = False + read_mag_z = False if clean == "total charge": charge = [] read_charge = True @@ -2486,8 +2496,10 @@ def read_cs_core_contribution(self) -> None: self.data["cs_core_contribution"] = core_contrib def read_cs_raw_symmetrized_tensors(self) -> None: - """Parse the matrix form of NMR tensor before corrected to table - and set as self.data["unsym_cs_tensor"]. + """Parse the matrix form of NMR tensor before corrected to table. + + Returns: + nsymmetrized tensors list in the order of atoms. """ header_pattern = r"\s+-{50,}\s+\s+Absolute Chemical Shift tensors\s+\s+-{50,}$" first_part_pattern = r"\s+UNSYMMETRIZED TENSORS\s+$" @@ -3475,7 +3487,8 @@ def parse_file(filename: PathLike) -> tuple[Poscar, dict, dict]: dim: list[int] = [] dimline = "" read_dataset = False - ngrid_pts = data_count = 0 + ngrid_pts = 0 + data_count = 0 poscar = None with zopen(filename, mode="rt") as file: for line in file: @@ -3941,13 +3954,16 @@ def _read(self, filename: PathLike, parsed_kpoints: set[tuple[Kpoint]] | None = ion_expr = re.compile(r"^ion.*") total_expr = re.compile(r"^tot.*") expr = re.compile(r"^([0-9]+)\s+") - current_kpoint = current_band = 0 + current_kpoint = 0 + current_band = 0 spin = Spin.down # switched to Spin.up for first block n_kpoints = None kpoints: list[tuple[float, float, float]] = [] - n_bands = n_ions = headers = None + n_bands = None + n_ions = None weights: np.ndarray[float] | None = None + headers = None data: dict[Spin, np.ndarray] = {} eigenvalues: dict[Spin, np.ndarray] | None = None occupancies: dict[Spin, np.ndarray] | None = None @@ -3960,7 +3976,8 @@ def _read(self, filename: PathLike, parsed_kpoints: set[tuple[Kpoint]] | None = # first dynamically determine whether PROCAR is SOC or not; SOC PROCARs have 4 lists of projections ( # total and x,y,z) for each band, while non-SOC have only 1 list of projections: - tot_count = band_count = 0 + tot_count = 0 + band_count = 0 for line in file_handle: if total_expr.match(line): tot_count += 1 @@ -4516,7 +4533,8 @@ def get_str( lines.extend((" ".join(self.site_symbols), " ".join(map(str, self.natoms)))) format_str = f"{{:.{significant_figures}f}}" - ionicstep_cnt = output_cnt = 1 + ionicstep_cnt = 1 + output_cnt = 1 for cnt, structure in enumerate(self.structures, start=1): ionicstep_cnt = cnt if ( @@ -5137,7 +5155,7 @@ def get_parchg( # Scaling of ng for the fft grid, need to restore value at the end temp_ng = self.ng - self.ng = self.ng * scale # (ruff-preview) noqa: PLR6104 + self.ng = self.ng * scale N = np.prod(self.ng) data = {} diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py index b56cab1d3e6..cf4f6ea7940 100644 --- a/tests/io/vasp/test_inputs.py +++ b/tests/io/vasp/test_inputs.py @@ -28,6 +28,7 @@ Incar, Kpoints, KpointsSupportedModes, + PmgVaspPspDirError, Poscar, Potcar, PotcarSingle, @@ -1211,7 +1212,16 @@ def test_from_symbol_and_functional_raises(self): # test FileNotFoundError on non-existent PMG_VASP_PSP_DIR in SETTINGS PMG_VASP_PSP_DIR = "missing-dir" symbol, functional = "Fe", "PBE_64" - with ( + with ( # test PMG_VASP_PSP_DIR not set in SETTINGS + patch.dict(SETTINGS, PMG_VASP_PSP_DIR=None), + pytest.raises( + PmgVaspPspDirError, + match=re.escape("Set PMG_VASP_PSP_DIR= in .pmgrc.yaml (needed to find POTCARs)"), + ), + ): + PotcarSingle.from_symbol_and_functional(symbol, functional) + + with ( # test FileNotFoundError on non-existent PMG_VASP_PSP_DIR in SETTINGS patch.dict(SETTINGS, PMG_VASP_PSP_DIR=PMG_VASP_PSP_DIR), pytest.raises(FileNotFoundError, match=f"{PMG_VASP_PSP_DIR=} does not exist."), ):