diff --git a/jarvis/core/atoms.py b/jarvis/core/atoms.py index 7c6ca144..a31a1e38 100644 --- a/jarvis/core/atoms.py +++ b/jarvis/core/atoms.py @@ -1776,16 +1776,19 @@ def make_supercell_matrix(self, scaling_matrix): new_sites = [] new_elements = [] - for site, el in zip(self.cart_coords, self.elements): + new_props = [] + for site, el, p in zip(self.cart_coords, self.elements, self.props): for v in c_lat: new_elements.append(el) tmp = site + v new_sites.append(tmp) + new_props.append(p) return Atoms( lattice_mat=new_lattice.lattice(), elements=new_elements, coords=new_sites, cartesian=True, + props=new_props, ) def make_supercell(self, dim=[2, 2, 2]): diff --git a/jarvis/db/figshare.py b/jarvis/db/figshare.py index 929bd6f8..078a7a1f 100644 --- a/jarvis/db/figshare.py +++ b/jarvis/db/figshare.py @@ -328,7 +328,21 @@ def get_db_info(): "https://figshare.com/ndownloader/files/40750811", "vacancydb.json", "Obtaining vacancy dataset 464...", - "https://arxiv.org/abs/2205.08366", + "https://doi.org/10.1063/5.0135382", + ], + # https://doi.org/10.6084/m9.figshare.25832614 + "surfacedb": [ + "https://figshare.com/ndownloader/files/46355689", + "surface_db_dd.json", + "Obtaining vacancy dataset 607...", + "https://doi.org/10.1039/D4DD00031E", + ], + # https://doi.org/10.6084/m9.figshare.25832614 + "interfacedb": [ + "https://figshare.com/ndownloader/files/46355692", + "interface_db_dd.json", + "Obtaining vacancy dataset 607...", + "https://doi.org/10.1039/D4DD00031E", ], # Contains repeats # https://doi.org/10.6084/m9.figshare.23206193