From e07e2a86d938f4d7c67368f95bd8a2bfa225e37e Mon Sep 17 00:00:00 2001 From: Filippo Bigi <98903385+frostedoyster@users.noreply.github.com> Date: Fri, 26 Jan 2024 08:12:55 +0100 Subject: [PATCH] Provide better logging (#37) --- src/metatensor/models/__main__.py | 1 + src/metatensor/models/soap_bpnn/train.py | 69 +- src/metatensor/models/utils/compute_loss.py | 15 +- .../models/utils/data/readers/targets/ase.py | 4 +- src/metatensor/models/utils/info.py | 54 + src/metatensor/models/utils/loss.py | 58 +- tests/resources/carbon_reduced_20.xyz | 1320 +++++++++++++++++ tests/resources/ethanol_reduced_100.xyz | 1100 ++++++++++++++ tests/resources/model.pt | Bin 0 -> 127598 bytes tests/utils/data/targets/test_targets_ase.py | 1 + tests/utils/data/test_readers.py | 9 +- tests/utils/info.py | 23 + tests/utils/test_compute_loss.py | 2 +- tests/utils/test_loss.py | 33 +- 14 files changed, 2636 insertions(+), 53 deletions(-) create mode 100644 src/metatensor/models/utils/info.py create mode 100644 tests/resources/carbon_reduced_20.xyz create mode 100644 tests/resources/ethanol_reduced_100.xyz create mode 100644 tests/resources/model.pt create mode 100644 tests/utils/info.py diff --git a/src/metatensor/models/__main__.py b/src/metatensor/models/__main__.py index 4793ad0dc..5bcdbe476 100644 --- a/src/metatensor/models/__main__.py +++ b/src/metatensor/models/__main__.py @@ -1,4 +1,5 @@ """The main entry point for the metatensor-models interface.""" + import argparse import sys from pathlib import Path diff --git a/src/metatensor/models/soap_bpnn/train.py b/src/metatensor/models/soap_bpnn/train.py index 6942a329c..2b5e9ea90 100644 --- a/src/metatensor/models/soap_bpnn/train.py +++ b/src/metatensor/models/soap_bpnn/train.py @@ -1,6 +1,6 @@ import logging from pathlib import Path -from typing import Dict, List, Union +from typing import Dict, List, Tuple, Union import torch from metatensor.torch.atomistic import ModelCapabilities @@ -14,6 +14,7 @@ combine_dataloaders, get_all_targets, ) +from ..utils.info import finalize_aggregated_info, update_aggregated_info from ..utils.loss import TensorMapDictLoss from ..utils.model_io import save_model from .model import DEFAULT_HYPERS, Model @@ -91,11 +92,20 @@ def train( # Extract all the possible outputs and their gradients from the training set: outputs_dict = _get_outputs_dict(train_datasets) + energy_counter = 0 for output_name in outputs_dict.keys(): if output_name not in model_capabilities.outputs: raise ValueError( f"Output {output_name} is not in the model's capabilities." ) + if model_capabilities.outputs[output_name].quantity == "energy": + energy_counter += 1 + + # This will be useful later for printing forces/virials/stresses: + if energy_counter == 1: + only_one_energy = True + else: + only_one_energy = False # Create a loss weight dict: loss_weights_dict = {} @@ -107,11 +117,6 @@ def train( # Create a loss function: loss_fn = TensorMapDictLoss(loss_weights_dict) - # Create a loss function: - loss_fn = TensorMapDictLoss( - {target_name: {"values": 1.0}}, - ) - # Create an optimizer: optimizer = torch.optim.Adam( model.parameters(), lr=hypers_training["learning_rate"] @@ -123,27 +128,65 @@ def train( # Train the model: for epoch in range(hypers_training["num_epochs"]): + # aggregated information holders: + aggregated_train_info: Dict[str, Tuple[float, int]] = {} + aggregated_validation_info: Dict[str, Tuple[float, int]] = {} + train_loss = 0.0 for batch in train_dataloader: optimizer.zero_grad() structures, targets = batch - loss = compute_model_loss(loss_fn, model, structures, targets) + loss, info = compute_model_loss(loss_fn, model, structures, targets) train_loss += loss.item() loss.backward() optimizer.step() + aggregated_train_info = update_aggregated_info(aggregated_train_info, info) + aggregated_train_info = finalize_aggregated_info(aggregated_train_info) validation_loss = 0.0 for batch in validation_dataloader: structures, targets = batch # TODO: specify that the model is not training here to save some autograd - loss = compute_model_loss(loss_fn, model, structures, targets) + loss, info = compute_model_loss(loss_fn, model, structures, targets) validation_loss += loss.item() + aggregated_validation_info = update_aggregated_info( + aggregated_validation_info, info + ) + aggregated_validation_info = finalize_aggregated_info( + aggregated_validation_info + ) + # Now we log the information: if epoch % hypers_training["log_interval"] == 0: - logger.info( - f"Epoch {epoch}, train loss: {train_loss:.4f}, " - f"validation loss: {validation_loss:.4f}" + logging_string = ( + f"Epoch {epoch:4}, train loss: {train_loss:10.4f}, " + f"validation loss: {validation_loss:10.4f}" ) + for name, information_holder in zip( + ["train", "valid"], [aggregated_train_info, aggregated_validation_info] + ): + for key, value in information_holder.items(): + if key.endswith("_positions_gradients"): + # check if this is a force + target_name = key[: -len("_positions_gradients")] + if model.capabilities.outputs[target_name].quantity == "energy": + # if this is a force, replace the ugly name with "force" + if only_one_energy: + key = "force" + else: + key = f"force[{target_name}]" + elif key.endswith("_displacement_gradients"): + # check if this is a virial/stress + target_name = key[: -len("_displacement_gradients")] + if model.capabilities.outputs[target_name].quantity == "energy": + # if this is a virial/stress, + # replace the ugly name with "virial/stress" + if only_one_energy: + key = "virial/stress" + else: + key = f"virial/stress[{target_name}]" + logging_string += f", {name} {key} RMSE: {value:10.4f}" + logger.info(logging_string) if epoch % hypers_training["checkpoint_interval"] == 0: save_model( @@ -167,12 +210,12 @@ def train( return model -def _get_outputs_dict(datasets: List[Dataset]): +def _get_outputs_dict(datasets: List[Union[Dataset, torch.utils.data.Subset]]): """ This is a helper function that extracts all the possible outputs and their gradients from a list of datasets. - :param datasets: A list of datasets. + :param datasets: A list of Datasets or Subsets. :returns: A dictionary mapping output names to a list of "values" (always) and possible gradients. diff --git a/src/metatensor/models/utils/compute_loss.py b/src/metatensor/models/utils/compute_loss.py index 2e64ff37a..a448c0460 100644 --- a/src/metatensor/models/utils/compute_loss.py +++ b/src/metatensor/models/utils/compute_loss.py @@ -39,7 +39,7 @@ def compute_model_loss( # Check if the energy requires gradients: if targets[target_name].block().has_gradient("positions"): energy_targets_that_require_position_gradients.append(target_name) - if targets[target_name].block().has_gradient("displacements"): + if targets[target_name].block().has_gradient("displacement"): energy_targets_that_require_displacement_gradients.append(target_name) if len(energy_targets_that_require_displacement_gradients) > 0: @@ -93,7 +93,7 @@ def compute_model_loss( "positions", _position_gradients_to_block(gradients[: len(systems)]) ) new_block.add_gradient( - "displacements", + "displacement", _displacement_gradients_to_block(gradients[len(systems) :]), ) new_energy_tensor_map = TensorMap( @@ -124,7 +124,7 @@ def compute_model_loss( old_energy_tensor_map = model_outputs[energy_target] new_block = old_energy_tensor_map.block().copy() new_block.add_gradient( - "displacements", _displacement_gradients_to_block(gradients) + "displacement", _displacement_gradients_to_block(gradients) ) new_energy_tensor_map = TensorMap( keys=old_energy_tensor_map.keys, @@ -134,7 +134,7 @@ def compute_model_loss( else: pass - # Compute the loss: + # Compute and return the loss and associated info: return loss(model_outputs, targets) @@ -166,7 +166,7 @@ def _position_gradients_to_block(gradients_list): components = [ Labels( - names=["coordinate"], + names=["direction"], values=torch.tensor([[0], [1], [2]]), ) ] @@ -183,8 +183,7 @@ def _displacement_gradients_to_block(gradients_list): """Convert a list of displacement gradients to a `TensorBlock` which can act as a gradient block to an energy block.""" - # `gradients` consists of a list of tensors where the second dimension is 3 - gradients = torch.concatenate(gradients_list, dim=0).unsqueeze(-1) + gradients = torch.stack(gradients_list, dim=0).unsqueeze(-1) # unsqueeze for the property dimension samples = Labels( @@ -193,7 +192,7 @@ def _displacement_gradients_to_block(gradients_list): components = [ Labels( - names=["cell vector"], + names=["cell_vector"], values=torch.tensor([[0], [1], [2]]), ), Labels( diff --git a/src/metatensor/models/utils/data/readers/targets/ase.py b/src/metatensor/models/utils/data/readers/targets/ase.py index 4486cde37..f3f98508e 100644 --- a/src/metatensor/models/utils/data/readers/targets/ase.py +++ b/src/metatensor/models/utils/data/readers/targets/ase.py @@ -150,8 +150,8 @@ def _read_virial_stress_ase( samples = Labels(["sample"], torch.tensor([[s] for s in range(n_structures)])) components = [ - Labels(["direction_1"], torch.arange(3).reshape(-1, 1)), - Labels(["direction_2"], torch.arange(3).reshape(-1, 1)), + Labels(["cell_vector"], torch.arange(3).reshape(-1, 1)), + Labels(["coordinate"], torch.arange(3).reshape(-1, 1)), ] block = TensorBlock( diff --git a/src/metatensor/models/utils/info.py b/src/metatensor/models/utils/info.py new file mode 100644 index 000000000..1c594f8fc --- /dev/null +++ b/src/metatensor/models/utils/info.py @@ -0,0 +1,54 @@ +from typing import Dict, Tuple + + +def update_aggregated_info( + aggregated_info: Dict[str, Tuple[float, int]], + new_info: Dict[str, Tuple[float, int]], +): + """ + Update the aggregated information dictionary with new information. + + For now, the new_info must be a dictionary of tuples, where the first + element is a sum of squared errors and the second element is the + number of samples. + + If a key is present in both dictionaries, the values are added. + If a key is present in ``new_info`` but not ``aggregated_info``, + it is simply copied. + + :param aggregated_info: The aggregated information dictionary. + :param new_info: The new information dictionary. + + :returns: The updated aggregated information dictionary. + """ + + for key, value in new_info.items(): + if key in aggregated_info: + aggregated_info[key] = ( + aggregated_info[key][0] + value[0], + aggregated_info[key][1] + value[1], + ) + else: + aggregated_info[key] = value + + return aggregated_info + + +def finalize_aggregated_info(aggregated_info): + """ + Finalize the aggregated information dictionaryby calculating RMSEs. + + For now, the aggregated_info must be a dictionary of tuples, where the first + element is a sum of squared errors and the second element is the + number of samples. + + :param aggregated_info: The aggregated information dictionary. + + :returns: The finalized aggregated information dictionary. + """ + + finalized_info = {} + for key, value in aggregated_info.items(): + finalized_info[key] = (value[0] / value[1]) ** 0.5 + + return finalized_info diff --git a/src/metatensor/models/utils/loss.py b/src/metatensor/models/utils/loss.py index 3809dbf41..9afd24400 100644 --- a/src/metatensor/models/utils/loss.py +++ b/src/metatensor/models/utils/loss.py @@ -1,4 +1,4 @@ -from typing import Dict, Optional +from typing import Dict, Optional, Tuple import torch from metatensor.torch import TensorMap @@ -21,7 +21,9 @@ class TensorMapLoss: :param weight: The weight to apply to the loss on the block values. :param gradient_weights: The weights to apply to the loss on the gradients. - :returns: The loss as a scalar `torch.Tensor`. + :returns: The loss as a scalar `torch.Tensor`, as well as an information + dictionary with the sum of squared errors and number of samples for values + and each of the gradients. """ def __init__( @@ -36,7 +38,7 @@ def __init__( def __call__( self, tensor_map_1: TensorMap, tensor_map_2: TensorMap - ) -> torch.Tensor: + ) -> Tuple[torch.Tensor, Dict[str, Tuple[float, int]]]: # Check that the two have the same metadata, except for the samples, # which can be different due to batching, but must have the same size: if tensor_map_1.keys != tensor_map_2.keys: @@ -87,22 +89,32 @@ def __call__( "TensorMapLoss does not yet support multiple symmetry keys." ) - # Compute the loss: + # Compute the loss and info: loss = torch.zeros( (), dtype=tensor_map_1.block().values.dtype, device=tensor_map_1.block().values.device, ) - loss += self.weight * self.loss( - tensor_map_1.block().values, tensor_map_2.block().values + info = {} + + values_1 = tensor_map_1.block().values + values_2 = tensor_map_2.block().values + loss += self.weight * self.loss(values_1, values_2) + info["values"] = ( + torch.sum((values_1 - values_2) ** 2).item(), + values_1.numel(), ) + for gradient_name, gradient_weight in self.gradient_weights.items(): - loss += gradient_weight * self.loss( - tensor_map_1.block().gradient(gradient_name).values, - tensor_map_2.block().gradient(gradient_name).values, + values_1 = tensor_map_1.block().gradient(gradient_name).values + values_2 = tensor_map_2.block().gradient(gradient_name).values + loss += gradient_weight * self.loss(values_1, values_2) + info[gradient_name] = ( + torch.sum((values_1 - values_2) ** 2).item(), + values_1.numel(), ) - return loss + return loss, info class TensorMapDictLoss: @@ -121,7 +133,9 @@ class TensorMapDictLoss: the gradients. :param reduction: The reduction to apply to the loss. See `torch.nn.MSELoss`. - :returns: The loss as a scalar `torch.Tensor`. + :returns: The loss as a scalar `torch.Tensor`, as well as an information + dictionary with the sum of squared errors and number of samples for values + and each of the gradients. """ def __init__( @@ -142,16 +156,26 @@ def __call__( self, tensor_map_dict_1: Dict[str, TensorMap], tensor_map_dict_2: Dict[str, TensorMap], - ) -> torch.Tensor: + ) -> Tuple[torch.Tensor, Dict[str, Tuple[float, int]]]: # Assert that the two have the keys: assert set(tensor_map_dict_1.keys()) == set(tensor_map_dict_2.keys()) # Initialize the loss: first_values = next(iter(tensor_map_dict_1.values())).block(0).values loss = torch.zeros((), dtype=first_values.dtype, device=first_values.device) + info = {} - # Compute the loss: - for key in tensor_map_dict_1.keys(): - loss += self.losses[key](tensor_map_dict_1[key], tensor_map_dict_2[key]) - - return loss + # Compute the loss and associated info: + for target in tensor_map_dict_1.keys(): + target_loss, target_info = self.losses[target]( + tensor_map_dict_1[target], tensor_map_dict_2[target] + ) + loss += target_loss + info[target] = target_info["values"] + for gradient_name in target_info.keys(): + if gradient_name != "values": + info[f"{target}_{gradient_name}_gradients"] = target_info[ + gradient_name + ] + + return loss, info diff --git a/tests/resources/carbon_reduced_20.xyz b/tests/resources/carbon_reduced_20.xyz new file mode 100644 index 000000000..ffa735a96 --- /dev/null +++ b/tests/resources/carbon_reduced_20.xyz @@ -0,0 +1,1320 @@ +64 +energy=-9847.66167100 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=30.castep castep_run_time=18106.17000000 virNOTUSED="-208.21454445 0.17486508 -17.46095260 0.17486508 -205.81790145 9.27997242 -17.46095260 9.27997242 -204.81332700" cutoff=-1.00000000 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4.51946771 6 0.73876600 0.21547600 0.47654000 3.03256621 -1.62718903 -1.05841998 +C 7.45363164 2.31205665 6.96949644 6 0.78592300 0.24378700 0.73487500 1.29114701 -2.15670510 0.74939825 +C 6.99233373 4.74703440 0.42225261 6 0.73728300 0.50053500 0.04452300 -1.20029278 -1.47522725 -0.20984440 +C 7.64613627 4.92298958 2.37360730 6 0.80622100 0.51908800 0.25027700 1.69847252 1.20534991 -1.13477052 +C 6.97746294 5.16672635 4.71675224 6 0.73571500 0.54478800 0.49734200 -2.11334212 3.42714128 -1.31365450 +C 7.34119028 5.31116647 7.52798558 6 0.77406700 0.56001800 0.79376300 4.11755461 0.88212131 -0.09534644 +C 7.59824247 7.40799502 0.34121251 6 0.80117100 0.78111100 0.03597800 1.91612475 1.36280972 2.72489479 +C 7.02610597 7.10782892 1.85234255 6 0.74084400 0.74946100 0.19531400 2.04527917 2.50787922 -4.20627899 +C 6.64200717 7.02234085 4.75949627 6 0.70034400 0.74044700 0.50184900 -3.60576719 -2.91001986 1.31253746 +C 7.22784794 7.33597412 6.84521914 6 0.76211600 0.77351700 0.72177100 3.69075611 -1.49595613 -0.37295105 +64 +energy=-9886.44024500 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=60.castep castep_run_time=12047.38000000 virNOTUSED="-169.73333831 -10.19694396 -10.87864306 -10.19694396 -142.06931370 11.09171396 -10.87864306 11.09171396 -140.69168415" cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="9.48392100 0.00000000 0.00000000 0.00000000 9.48392100 0.00000000 0.00000000 0.00000000 9.48392100" Properties=species:S:1:pos:R:3:Z:I:1:frac_pos:R:3:force:R:3 +C -0.27141085 -0.53642006 0.21791205 6 -0.02861800 -0.05656100 0.02297700 -0.90084585 2.37347816 0.49621734 +C 0.62754157 0.07674389 2.56528682 6 0.06616900 0.00809200 0.27048800 1.65476894 1.84074885 -1.23656565 +C -0.05219950 0.75961465 4.72385569 6 -0.00550400 0.08009500 0.49809100 2.88359459 -1.18595281 0.38787867 +C -0.43148047 0.01565795 6.82367168 6 -0.04549600 0.00165100 0.71949900 -2.23058644 1.15319583 -2.39759748 +C 0.02179405 2.85268757 0.70199035 6 0.00229800 0.30079200 0.07401900 1.21589693 2.89644239 4.05125928 +C 0.09241133 2.44264076 2.07135473 6 0.00974400 0.25755600 0.21840700 -0.43702337 -0.35588036 -3.70369589 +C -0.40351239 2.02366958 4.63118830 6 -0.04254700 0.21337900 0.48832000 -1.06182088 2.81639958 1.96130687 +C 0.08156172 2.23502824 7.51894741 6 0.00860000 0.23566500 0.79281000 2.51819964 -1.96831498 0.13909197 +C 0.51744273 4.44654584 1.14639740 6 0.05456000 0.46885100 0.12087800 0.59488862 -6.23972219 -4.40136547 +C 0.02378567 5.04678320 2.12376288 6 0.00250800 0.53214100 0.22393300 -4.36699819 5.84843833 5.66812114 +C 0.56346820 4.12182587 4.49193589 6 0.05941300 0.43461200 0.47363700 4.23533821 0.40953908 0.93453996 +C -0.22591648 5.20360932 8.04845369 6 -0.02382100 0.54867700 0.84864200 -5.96095854 1.39391182 -2.69557396 +C -0.60889618 7.79137304 -0.31474289 6 -0.06420300 0.82153500 -0.03318700 -2.28167768 -3.89480010 1.08151038 +C 0.71441429 6.73574624 2.49244083 6 0.07532900 0.71022800 0.26280700 1.81429911 0.06533845 2.77478584 +C 0.56117309 7.18028607 4.37165132 6 0.05917100 0.75710100 0.46095400 5.56118006 -2.03539498 -1.61571307 +C -1.00007947 6.75543486 7.13130162 6 -0.10545000 0.71230400 0.75193600 -3.60385841 -0.43077359 2.19895263 +C 2.30767508 -0.90307793 -0.45713448 6 0.24332500 -0.09522200 -0.04820100 3.04856092 1.03518588 -0.03042555 +C 2.25901308 0.89624950 1.66482646 6 0.23819400 0.09450200 0.17554200 -1.60943838 0.57306320 2.20261012 +C 1.94831034 0.81792180 4.79444452 6 0.20543300 0.08624300 0.50553400 0.02818622 1.91406356 -0.47906050 +C 2.62677108 0.14023874 7.07986083 6 0.27697100 0.01478700 0.74651200 -1.49888561 4.80618421 1.25503799 +C 2.65655060 2.84896987 0.46018830 6 0.28011100 0.30040000 0.04852300 0.46458760 2.52661894 -2.10762239 +C 2.38435258 2.27080159 1.65368285 6 0.25141000 0.23943700 0.17436700 0.35446751 -2.91966695 -1.88286714 +C 3.03437104 2.21620266 4.00791450 6 0.31994900 0.23368000 0.42260100 -0.68251645 -1.68301324 1.44224421 +C 2.06314166 1.77014540 7.47177438 6 0.21754100 0.18664700 0.78783600 -1.65754459 -3.35747916 -1.31564618 +C 2.85292466 3.61819173 -0.67290316 6 0.30081700 0.38150800 -0.07095200 -0.85365824 -0.23193929 -0.40507882 +C 2.55396302 5.21197414 2.41301299 6 0.26929400 0.54955900 0.25443200 3.74189351 -0.99710879 0.03790726 +C 1.92469538 4.58702168 4.84262284 6 0.20294300 0.48366300 0.51061400 -4.49709190 -0.30144763 -1.51052202 +C 2.45546302 4.60171228 7.48545020 6 0.25890800 0.48521200 0.78927800 5.51474549 -1.99351882 1.45709611 +C 2.41302247 7.24499487 -0.49253795 6 0.25443300 0.76392400 -0.05193400 -0.30671200 1.01878388 -3.37290835 +C 2.36616242 7.44652819 2.12768922 6 0.24949200 0.78517400 0.22434700 -1.30538938 -3.09065933 1.00573287 +C 2.04972191 6.90679824 4.97224907 6 0.21612600 0.72826400 0.52428200 -5.10835269 -0.64956568 -2.10611742 +C 2.50004693 6.94612806 7.53638834 6 0.26360900 0.73241100 0.79464900 4.04761040 -0.63621477 2.27560192 +C 4.28321376 -0.21262002 -0.38416519 6 0.45162900 -0.02241900 -0.04050700 -2.30543991 -0.91779351 0.36811074 +C 4.80754181 -0.33959076 2.17585806 6 0.50691500 -0.03580700 0.22942600 -0.37410192 -4.86636278 -0.36371309 +C 5.27870301 0.96005732 4.91512741 6 0.55659500 0.10123000 0.51825900 -0.38573156 2.83814641 -3.83444216 +C 4.80686846 0.56582969 6.07097080 6 0.50684400 0.05966200 0.64013300 0.90863086 3.56887020 6.41931389 +C 4.84388420 2.57793837 -0.45777938 6 0.51074700 0.27182200 -0.04826900 3.96763937 -1.53311166 -2.01427295 +C 5.01831247 2.80144594 2.87227186 6 0.52913900 0.29538900 0.30285700 0.98155060 0.97585109 0.30163362 +C 4.88258808 2.24633308 4.16120311 6 0.51482800 0.23685700 0.43876400 -2.24165674 -2.70741903 -0.80854045 +C 5.10523261 1.55518285 7.25384336 6 0.53830400 0.16398100 0.76485700 -1.41123638 -2.64252162 -0.86876123 +C 4.71852573 5.01597943 -0.17690358 6 0.49752900 0.52889300 -0.01865300 1.94995290 5.09280976 1.39414342 +C 4.16973864 4.59764367 2.34866458 6 0.43966400 0.48478300 0.24764700 -1.63618008 -0.16187389 2.36082562 +C 5.09405107 5.06936442 4.23544325 6 0.53712500 0.53452200 0.44659200 1.38895110 3.31545220 -1.60021746 +C 4.04825910 4.72883475 6.76719493 6 0.42685500 0.49861600 0.71354400 -4.03069811 1.29073728 2.03653808 +C 5.02849821 6.51090144 0.06684268 6 0.53021300 0.68652000 0.00704800 -0.35351765 -5.22274089 -1.30350604 +C 4.44183234 7.68264937 2.35116834 6 0.46835400 0.81007100 0.24791100 0.08959979 3.87101371 0.36202067 +C 5.27970830 6.59762242 4.16486391 6 0.55670100 0.69566400 0.43915000 -1.20148813 -2.06752235 -0.71567963 +C 4.29922262 7.20625305 7.16198211 6 0.45331700 0.75983900 0.75517100 -3.70935165 -1.97249905 1.28017409 +C 7.63692739 -0.69460237 0.13411213 6 0.80525000 -0.07324000 0.01414100 1.41195397 -0.68473029 2.45588575 +C 7.30098794 -0.76211841 2.35283751 6 0.76982800 -0.08035900 0.24808700 -1.83238496 -1.33144693 -1.50659146 +C 7.42546440 0.29409639 4.94440428 6 0.78295300 0.03101000 0.52134600 -0.47472049 0.12576734 1.12903597 +C 7.41047980 -0.28004122 6.19898477 6 0.78137300 -0.02952800 0.65363100 4.13047036 -1.81993954 2.53694462 +C 6.26618783 2.52164182 -0.23773345 6 0.66071700 0.26588600 -0.02506700 -4.39871662 0.48209331 -0.81150354 +C 7.08853862 2.19799353 2.92982978 6 0.74742700 0.23176000 0.30892600 -2.31270543 1.58916563 3.12228677 +C 6.63805237 2.26192464 4.39963837 6 0.69992700 0.23850100 0.46390500 1.92886855 -0.89604936 -1.15226708 +C 7.64244703 2.05144798 6.15001928 6 0.80583200 0.21630800 0.64846800 0.43950827 -0.41550774 -3.62725238 +C 6.96839631 5.29832524 0.19807169 6 0.73475900 0.55866400 0.02088500 -1.64910162 0.59326106 -1.11294154 +C 7.84978451 4.92336894 2.70346755 6 0.82769400 0.51912800 0.28505800 1.25835963 0.60122627 -0.35862990 +C 6.68766276 5.55310130 4.38706269 6 0.70515800 0.58552800 0.46257900 -2.03712566 0.04399159 -1.62667575 +C 7.70035585 5.15863657 7.55706329 6 0.81193800 0.54393500 0.79682900 5.79052122 1.77887529 2.87704829 +C 7.56706882 7.31361103 0.70291977 6 0.79788400 0.77115900 0.07411700 0.47725720 2.27800945 -2.68571131 +C 6.62693722 6.91824534 1.65530460 6 0.69875500 0.72947100 0.17453800 2.22917930 0.26473210 -0.02295563 +C 6.39848853 6.87657299 4.87825393 6 0.67466700 0.72507700 0.51437100 1.68779902 -0.80202310 1.14213492 +C 7.30624203 7.55712019 6.92834571 6 0.77038200 0.79683500 0.73053600 2.39905563 0.63159955 -3.48156950 +64 +energy=-9916.68169200 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=90.castep castep_run_time=19135.47000000 virNOTUSED="-128.88651810 -22.72874993 19.89558312 -22.72874993 -87.16579308 -6.55932004 19.89558312 -6.55932004 -133.44432400" cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="9.48392100 0.00000000 0.00000000 0.00000000 9.48392100 0.00000000 0.00000000 0.00000000 9.48392100" Properties=species:S:1:pos:R:3:Z:I:1:frac_pos:R:3:force:R:3 +C -0.45543685 -0.55479041 -0.11436660 6 -0.04802200 -0.05849800 -0.01205900 -3.06658549 4.41790040 2.69365407 +C 0.60682869 0.08668304 2.70491859 6 0.06398500 0.00914000 0.28521100 -0.76500041 3.03180617 2.21371789 +C -0.15114525 0.80620916 4.26209307 6 -0.01593700 0.08500800 0.44940200 5.27751376 -2.83984808 -3.22433632 +C -0.25376127 -0.36521631 6.39130920 6 -0.02675700 -0.03850900 0.67391000 -4.35796257 -0.97470774 -0.07486734 +C 0.41136507 3.13309866 0.91380424 6 0.04337500 0.33035900 0.09635300 -2.07135574 -1.76585179 4.35240539 +C -0.37590469 2.41376222 2.17715736 6 -0.03963600 0.25451100 0.22956300 0.33288332 -0.07777856 -1.99983827 +C -0.97865529 1.68536863 4.70962981 6 -0.10319100 0.17770800 0.49659100 -2.35493774 -0.07970730 2.58266155 +C 0.45300897 2.11265721 7.29472855 6 0.04776600 0.22276200 0.76916800 5.37127510 -2.24350143 0.68206381 +C 0.69136836 4.43143796 1.18082404 6 0.07289900 0.46725800 0.12450800 -1.11769593 3.14146059 5.21424832 +C -0.34074780 5.34686395 2.19382061 6 -0.03592900 0.56378200 0.23132000 -2.45888631 -2.09536038 0.80372988 +C 0.49693849 4.05621611 4.48698528 6 0.05239800 0.42769400 0.47311500 2.82064172 1.79063278 -0.29622837 +C -0.74252463 5.35867143 7.63397789 6 -0.07829300 0.56502700 0.80493900 -1.66052612 4.35677040 1.68842789 +C -0.53375507 7.65204476 -0.11614958 6 -0.05628000 0.80684400 -0.01224700 -4.51838663 -6.49312688 -2.27539726 +C 1.23567903 6.87496072 2.77584884 6 0.13029200 0.72490700 0.29269000 -1.82726567 0.47036931 3.22690246 +C 0.82408635 7.05441547 4.50534615 6 0.08689300 0.74382900 0.47505100 0.27448207 -0.02460972 -3.73577585 +C -1.34519935 6.83624735 7.92183386 6 -0.14184000 0.72082500 0.83529100 1.34097025 -3.22886678 -2.97949760 +C 2.23391862 -0.26913471 -0.42990614 6 0.23554800 -0.02837800 -0.04533000 1.74010019 -1.50982001 -3.35218832 +C 2.03551500 1.13616425 1.45378077 6 0.21462800 0.11979900 0.15328900 -0.36158144 1.22749772 0.51241356 +C 2.13355029 0.74683033 4.70727780 6 0.22496500 0.07874700 0.49634300 -0.02811095 2.32726393 -2.05166230 +C 2.32183457 0.30893873 7.32624362 6 0.24481800 0.03257500 0.77249100 -0.35736278 -0.58391260 4.07833857 +C 2.74550029 2.69841262 0.43191673 6 0.28949000 0.28452500 0.04554200 -2.80460686 -3.44917703 16.28186991 +C 2.42274349 3.00854632 1.84773336 6 0.25545800 0.31722600 0.19482800 0.22610286 -1.49008903 -1.39318700 +C 3.17403126 2.29314571 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4.04226038 1.78506083 1.43295619 +C 4.64895169 -0.07214419 -0.75554605 6 0.49019300 -0.00760700 -0.07966600 -1.30791690 0.65249921 -0.36992968 +C 5.02908621 -0.30649187 2.00726240 6 0.53027500 -0.03231700 0.21164900 -1.73917413 -5.18871111 1.84159813 +C 5.16553138 1.05975230 4.65581805 6 0.54466200 0.11174200 0.49091700 1.37976987 3.91037820 3.80975470 +C 4.76441842 1.22879371 6.08700811 6 0.50236800 0.12956600 0.64182400 1.91716955 0.12281205 -0.13767625 +C 4.29569460 2.47929611 -0.94392517 6 0.45294500 0.26142100 -0.09952900 6.09458541 -1.40114620 -0.26842419 +C 4.80879369 3.12027640 2.70943294 6 0.50704700 0.32900700 0.28568700 -0.97449175 -0.70975778 2.77574450 +C 4.52354580 2.08603584 3.99405849 6 0.47697000 0.21995500 0.42114000 -3.62490662 1.94417312 -5.13837846 +C 5.16174730 1.64423687 7.31808745 6 0.54426300 0.17337100 0.77163100 -3.47569485 -0.27646635 0.56024140 +C 4.45900772 4.93813541 -0.30130417 6 0.47016500 0.52068500 -0.03177000 0.30712844 1.24696576 -1.16745245 +C 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-1.22535149 -0.20288386 +C 7.65452006 6.79853928 0.62614743 6 0.80710500 0.71684900 0.06602200 -0.17303942 -3.61836517 -2.11626570 +C 6.73552811 7.37809221 1.45471967 6 0.71020500 0.77795800 0.15338800 3.43450487 3.43468710 1.72481536 +C 6.37829726 6.89903091 5.06127464 6 0.67253800 0.72744500 0.53366900 -0.09020098 -3.85867118 -0.63977484 +C 7.28123293 7.24347744 6.72945840 6 0.76774500 0.76376400 0.70956500 0.80149061 5.27909154 -1.41793010 +64 +energy=-9920.49342100 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=120.castep castep_run_time=13938.63000000 virNOTUSED="-96.08812370 -12.97614558 7.25580951 -12.97614558 -100.20411362 10.53375251 7.25580951 10.53375251 -99.90050622" cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="9.48392100 0.00000000 0.00000000 0.00000000 9.48392100 0.00000000 0.00000000 0.00000000 9.48392100" Properties=species:S:1:pos:R:3:Z:I:1:frac_pos:R:3:force:R:3 +C -0.68374328 -0.48477062 -0.25814285 6 -0.07209500 -0.05111500 -0.02721900 -2.54991295 -2.33007667 2.04978553 +C 0.39692106 0.15579237 2.49130276 6 0.04185200 0.01642700 0.26268700 1.51548110 2.53887352 -0.10168584 +C -0.25654006 1.24178668 4.28790830 6 -0.02705000 0.13093600 0.45212400 4.69447577 -2.36089363 -2.54506932 +C -0.56690138 -0.58341288 5.95040171 6 -0.05977500 -0.06151600 0.62742000 9.00099993 5.07761351 -5.13437590 +C 0.53139358 3.13769836 0.91493283 6 0.05603100 0.33084400 0.09647200 -5.32353818 -2.55895679 2.31544552 +C -0.47590316 2.58145691 2.00655110 6 -0.05018000 0.27219300 0.21157400 1.14884583 -0.26847183 -2.26890670 +C -1.15969386 1.67132295 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7.33248404 1.76823913 2.75854068 6 0.77314900 0.18644600 0.29086500 0.42645632 1.70470082 1.26712110 +C 6.93222464 1.89656607 4.16806947 6 0.73094500 0.19997700 0.43948800 2.01087599 -1.24637439 -1.74899494 +C 7.30889753 2.30585416 6.25815495 6 0.77066200 0.24313300 0.65987000 3.04610933 -2.49770329 -3.44497445 +C 7.37170953 5.54217582 0.30355186 6 0.77728500 0.58437600 0.03200700 -1.58040727 -1.80629398 0.67994836 +C 7.44660406 5.08749768 2.95805393 6 0.78518200 0.53643400 0.31190200 5.41849556 1.90272807 -0.59113612 +C 6.63675308 5.42618746 3.97144882 6 0.69979000 0.57214600 0.41875600 -2.49435273 -0.55918774 -0.19858449 +C 8.06451945 4.73682970 6.98771506 6 0.85033600 0.49945900 0.73679600 3.87824797 3.08517305 1.33494110 +C 8.04460321 6.64631287 0.16157756 6 0.84823600 0.70079800 0.01703700 -3.02534940 -2.83866119 1.54872366 +C 6.76571543 7.60774536 1.32967418 6 0.71338800 0.80217300 0.14020300 0.65883536 3.45207438 2.91713426 +C 6.20594597 6.80035071 5.44363788 6 0.65436500 0.71704000 0.57398600 -1.86982812 -2.10505078 -1.54717151 +C 7.40349015 7.28752077 6.78448411 6 0.78063600 0.76840800 0.71536700 -3.34006585 -1.18032964 -0.79199404 +64 +energy=-9933.92684000 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=150.castep castep_run_time=12590.97000000 virNOTUSED="-73.52509736 -7.25686369 7.37600663 -7.25686369 -101.02557594 -1.67656770 7.37600663 -1.67656770 -109.39007289" cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="9.48392100 0.00000000 0.00000000 0.00000000 9.48392100 0.00000000 0.00000000 0.00000000 9.48392100" Properties=species:S:1:pos:R:3:Z:I:1:frac_pos:R:3:force:R:3 +C -0.66353305 -0.10643805 -0.58690297 6 -0.06996400 -0.01122300 -0.06188400 -4.36203741 -3.35869474 3.24825672 +C 0.65452332 0.58881872 2.13474526 6 0.06901400 0.06208600 0.22509100 2.31200469 3.62385078 -2.69441730 +C 0.02231567 1.24852026 4.66825147 6 0.00235300 0.13164600 0.49222800 9.87857704 -5.99418228 -1.73720982 +C -0.57936325 -0.64135016 5.82213168 6 -0.06108900 -0.06762500 0.61389500 -1.57729446 1.03096176 -0.53262978 +C 0.26904935 2.83223075 0.60092969 6 0.02836900 0.29863500 0.06336300 0.51934409 3.93669555 0.76030272 +C 0.04390107 2.37693615 1.79000473 6 0.00462900 0.25062800 0.18874100 0.94474382 -3.69824012 1.11161425 +C -0.96753065 1.84498302 5.04594862 6 -0.10201800 0.19453800 0.53205300 -10.60332102 4.91647430 2.14001018 +C 0.85207340 2.01465037 7.25033431 6 0.08984400 0.21242800 0.76448700 2.35788695 -0.21654319 1.21205220 +C 0.34823061 4.30063572 1.65449847 6 0.03671800 0.45346600 0.17445300 -1.81453724 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0.78723000 -3.15213434 4.69332336 -2.05832366 +C 1.69336358 7.02945379 -0.75701606 6 0.17855100 0.74119700 -0.07982100 -0.60792413 3.41115857 -0.58179342 +C 2.53801107 7.17239545 2.46475726 6 0.26761200 0.75626900 0.25988800 -6.78619861 -2.15520678 0.85451155 +C 2.17229211 6.41359642 4.38723340 6 0.22905000 0.67626000 0.46259700 2.71211077 -9.25042140 4.12137908 +C 2.61840626 6.91926960 7.82505993 6 0.27608900 0.72957900 0.82508700 3.15086512 0.77264259 0.15776541 +C 4.48685251 -1.06126973 -0.45242097 6 0.47310100 -0.11190200 -0.04770400 -1.16076704 -3.31313127 -2.67449797 +C 4.90329148 -1.49128019 2.07911258 6 0.51701100 -0.15724300 0.21922500 -1.48351653 -2.45096510 -0.22170476 +C 5.09717128 1.28455916 4.83932243 6 0.53745400 0.13544600 0.51026600 -2.09879724 2.90367194 0.02344983 +C 4.68887899 1.12886163 6.15184020 6 0.49440300 0.11902900 0.64866000 0.76850011 -0.12190955 -5.06731819 +C 4.60068801 2.09827959 -0.60498880 6 0.48510400 0.22124600 -0.06379100 4.63401934 1.32363229 -4.12793413 +C 5.22693977 3.51637236 3.37259611 6 0.55113700 0.37077200 0.35561200 -3.35035927 -0.58331199 -3.51196698 +C 4.50803959 2.35519901 3.74565563 6 0.47533500 0.24833600 0.39494800 -0.06695533 -3.94221853 4.60300630 +C 5.00157335 1.52287113 7.27470799 6 0.52737400 0.16057400 0.76705700 0.66557731 2.83439684 7.67584035 +C 4.44422228 4.98456868 -0.16820682 6 0.46860600 0.52558100 -0.01773600 0.89800441 4.56175513 -1.73395126 +C 4.75708735 4.64799381 2.41219737 6 0.50159500 0.49009200 0.25434600 2.35466826 -2.19501223 4.69775057 +C 5.21410802 5.43083459 3.70396431 6 0.54978400 0.57263600 0.39055200 -7.72211667 -0.98784025 -1.58549076 +C 3.28543888 4.94479312 6.45376082 6 0.34642200 0.52138700 0.68049500 -0.44406689 -4.02728563 2.45868730 +C 4.83316737 6.30248280 -0.60633552 6 0.50961700 0.66454400 -0.06393300 -3.28161938 -2.49233816 -0.81155415 +C 3.74018341 7.05632174 2.56985807 6 0.39437100 0.74403000 0.27097000 9.59915266 4.05803552 -2.79549922 +C 4.56477240 6.41825302 4.79753628 6 0.48131700 0.67675100 0.50586000 1.02487681 -1.39041997 -0.77558923 +C 4.11701753 7.26084250 7.86935932 6 0.43410500 0.76559500 0.82975800 -0.37331963 -0.91078236 6.17509141 +C 7.52204865 0.12444801 0.18460452 6 0.79313700 0.01312200 0.01946500 4.94661898 -0.67062545 -3.06696119 +C 7.41016683 -1.77834899 2.48626679 6 0.78134000 -0.18751200 0.26215600 -1.96293340 -1.46969609 -1.90449604 +C 7.35126220 0.74889782 5.60529131 6 0.77512900 0.07896500 0.59103100 1.52349894 3.36445559 0.11205634 +C 7.96018683 -1.45438774 6.24857619 6 0.83933500 -0.15335300 0.65886000 1.24336471 1.70507851 -0.77777894 +C 5.98693378 2.48254910 -0.99402873 6 0.63127200 0.26176400 -0.10481200 -4.49996535 -3.38909232 -0.22066232 +C 7.07483436 1.79088674 2.66554135 6 0.74598200 0.18883400 0.28105900 0.21742672 0.93846463 1.48385937 +C 7.27338973 2.03060233 3.97372496 6 0.76691800 0.21411000 0.41899600 1.95799568 -0.94031746 1.06841225 +C 7.43385767 2.46477623 6.19777083 6 0.78383800 0.25989000 0.65350300 1.36178885 -2.97417145 -2.84374585 +C 7.80707841 5.57421250 -0.01646409 6 0.82319100 0.58775400 -0.00173600 -0.94807233 -0.19573825 -0.27188529 +C 7.36532686 5.19451424 2.93566239 6 0.77661200 0.54771800 0.30954100 5.13814147 0.39335853 -0.76269325 +C 6.20436215 5.72310058 4.43344855 6 0.65419800 0.60345300 0.46747000 6.84920257 3.51210988 2.54832860 +C 7.96669280 4.67098284 7.22211965 6 0.84002100 0.49251600 0.76151200 -3.05773660 -2.93407710 -0.14017274 +C 7.71673458 6.96172911 0.06217659 6 0.81366500 0.73405600 0.00655600 -4.30877201 -2.66503388 5.68158864 +C 6.74941257 7.35361421 1.32657293 6 0.71166900 0.77537700 0.13987600 1.76629015 0.95781703 1.49857700 +C 6.44315780 6.92613596 5.26832760 6 0.67937700 0.73030300 0.55550100 -1.58635348 -3.31180221 1.04265867 +C 7.22659606 7.14740532 6.92383137 6 0.76198400 0.75363400 0.73006000 -0.15046486 -1.21766135 -3.30387026 +64 +energy=-9929.77283000 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=180.castep castep_run_time=20339.64000000 virNOTUSED="-105.70345651 -21.11702989 23.07460414 -21.11702989 -74.39586094 -17.85895115 23.07460414 -17.85895115 -82.00641061" cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="9.48392100 0.00000000 0.00000000 0.00000000 9.48392100 0.00000000 0.00000000 0.00000000 9.48392100" Properties=species:S:1:pos:R:3:Z:I:1:frac_pos:R:3:force:R:3 +C -0.75045318 -0.47215701 -1.13929395 6 -0.07912900 -0.04978500 -0.12012900 -0.04120737 -0.29740153 1.90125526 +C 1.30743438 0.75355443 2.56414875 6 0.13785800 0.07945600 0.27036800 -2.55896102 2.47199973 3.27857228 +C 0.53711238 1.23769911 4.72265124 6 0.05663400 0.13050500 0.49796400 -0.13791603 0.41279729 3.11001717 +C -0.65797547 -0.39259639 5.94939642 6 -0.06937800 -0.04139600 0.62731400 -2.14121808 0.66632651 -0.73082692 +C 0.32374313 2.68932703 0.46774698 6 0.03413600 0.28356700 0.04932000 0.97384963 1.06176558 5.92328309 +C 0.39328872 1.88588717 1.92603261 6 0.04146900 0.19885100 0.20308400 2.15513884 -1.34795196 -2.91981749 +C -0.94513912 1.59784153 5.28508569 6 -0.09965700 0.16847900 0.55726800 6.74083717 -2.39868289 -3.58272357 +C 1.06938796 2.28792007 6.90382978 6 0.11275800 0.24124200 0.72795100 -1.59358858 1.57470264 -1.48161808 +C 0.40671795 4.27520933 1.55232819 6 0.04288500 0.45078500 0.16368000 -1.61694145 1.48633361 2.87557970 +C -0.71871050 4.82107537 2.43983352 6 -0.07578200 0.50834200 0.25726000 -1.06134105 -2.27224691 3.61412779 +C 0.19760698 4.13746486 3.74960094 6 0.02083600 0.43626100 0.39536400 -0.96282204 1.47318613 -5.00174139 +C -0.48661999 5.41380146 7.92323748 6 -0.05131000 0.57084000 0.83543900 -6.65128525 -2.59450275 -0.23607861 +C -0.33860443 7.69037876 -1.16870358 6 -0.03570300 0.81088600 -0.12323000 -1.84261531 3.01480283 1.73580444 +C 1.42365035 6.24974271 3.19034360 6 0.15011200 0.65898300 0.33639500 3.09389472 -0.30265197 -5.60200694 +C 1.34445012 7.37821550 4.78455279 6 0.14176100 0.77797100 0.50449100 -1.04177990 0.93360019 1.08345142 +C -1.20443900 6.58299821 7.42124405 6 -0.12699800 0.69412200 0.78250800 9.78470403 -5.68348493 6.48312729 +C 1.45051830 -0.83037419 -0.54599882 6 0.15294500 -0.08755600 -0.05757100 1.27323756 -0.69448888 -2.18090299 +C 1.42003698 0.78702318 1.31063995 6 0.14973100 0.08298500 0.13819600 0.19485650 -0.56528358 -3.93804071 +C 1.89073346 0.79605188 4.74811556 6 0.19936200 0.08393700 0.50064900 0.42801041 4.05465359 -3.69544966 +C 2.32414865 0.27751850 7.73417551 6 0.24506200 0.02926200 0.81550400 -2.60503189 1.70484140 2.01274190 +C 2.80230898 3.18005355 1.13234223 6 0.29548000 0.33531000 0.11939600 2.88150137 1.92790627 -1.02156774 +C 3.41991140 3.74300013 2.19586913 6 0.36060100 0.39466800 0.23153600 -3.28214351 2.69647725 -3.47846675 +C 3.17989232 1.52355397 4.12027051 6 0.33529300 0.16064600 0.43444800 -0.07025056 0.91657519 0.95782623 +C 1.96681347 1.66075786 7.51380712 6 0.20738400 0.17511300 0.79226800 1.78578469 -6.66097688 1.59133555 +C 3.53121469 3.54511812 -0.29497839 6 0.37233700 0.37380300 -0.03110300 0.81175741 0.98819487 -1.82585900 +C 1.42565146 4.98162867 2.48613402 6 0.15032300 0.52527100 0.26214200 -3.99280708 -2.25444961 0.93923446 +C 2.23459198 4.74360122 5.13407321 6 0.23561900 0.50017300 0.54134500 3.29675705 1.37082588 2.21784999 +C 3.26976196 4.07811448 7.44024035 6 0.34476900 0.43000300 0.78451100 0.22324641 -0.60182589 6.07448612 +C 1.76831501 7.01385274 -0.53800387 6 0.18645400 0.73955200 -0.05672800 1.86393587 4.60315341 -4.06336576 +C 2.33290231 6.92817500 2.21771060 6 0.24598500 0.73051800 0.23383900 6.43094222 -0.44928031 -0.37426768 +C 2.20550480 6.53440260 4.29889068 6 0.23255200 0.68899800 0.45328200 2.01000388 -3.14599453 4.01522275 +C 2.68102860 6.97386853 7.70273631 6 0.28269200 0.73533600 0.81218900 -1.02259250 0.94753466 4.04570324 +C 4.39776056 -1.25173531 -0.18279309 6 0.46370700 -0.13198500 -0.01927400 0.85852089 -2.76903641 -3.30087523 +C 5.28209825 -1.78696039 2.24334564 6 0.55695300 -0.18842000 0.23654200 -2.78811511 -2.93189197 -2.48413013 +C 5.39876945 1.31539139 4.83347085 6 0.56925500 0.13869700 0.50964900 -1.38687611 3.12074085 -4.80842256 +C 4.79002501 1.09296499 5.89910319 6 0.50506800 0.11524400 0.62201100 -1.28190108 1.66645931 7.88088200 +C 4.21601069 2.21840293 -0.98982735 6 0.44454300 0.23391200 -0.10436900 -1.16306147 4.30388560 3.64101674 +C 4.92023925 3.71082119 3.27990975 6 0.51879800 0.39127500 0.34583900 5.50347142 -12.66557275 8.72204981 +C 4.56123490 2.17154288 3.78048059 6 0.48094400 0.22897100 0.39862000 -2.68852164 -1.63829001 2.67538213 +C 4.82352222 1.64759418 7.48750821 6 0.50860000 0.17372500 0.78949500 2.52703556 -2.31208432 -4.34025691 +C 4.47540542 4.87174796 -0.33846217 6 0.47189400 0.51368500 -0.03568800 -0.09728514 3.29841382 -2.14794667 +C 4.43349597 4.65394023 2.69247569 6 0.46747500 0.49071900 0.28389900 -7.74670443 4.06141262 -9.62458507 +C 4.90357600 5.16988450 3.83893948 6 0.51704100 0.54512100 0.40478400 2.78658346 3.47850915 6.39639062 +C 3.22765335 4.61914372 6.33427290 6 0.34032900 0.48705000 0.66789600 -2.98501354 2.37474749 -5.62618604 +C 4.93104143 6.33124753 -0.59228983 6 0.51993700 0.66757700 -0.06245200 -3.17143867 -5.58117962 -0.55321900 +C 3.90288007 6.79428100 2.10584775 6 0.41152600 0.71640000 0.22204400 -1.76980064 4.18054729 -0.03896582 +C 4.35103328 6.23756536 5.09929568 6 0.45878000 0.65769900 0.53767800 1.38340911 -2.30564158 -1.90032092 +C 4.67717584 7.28165022 7.82525909 6 0.49316900 0.76778900 0.82510800 -2.37554519 0.08140138 5.41346560 +C 7.28908561 0.30004281 0.20143848 6 0.76857300 0.03163700 0.02124000 1.67005354 -1.00950098 -1.19772208 +C 7.47553002 -1.40801136 2.11380476 6 0.78823200 -0.14846300 0.22288300 4.90080440 5.20188932 5.07526252 +C 7.43153411 0.64941149 5.47585476 6 0.78359300 0.06847500 0.57738300 1.91486543 -0.21198677 0.59222453 +C 7.86732976 -1.36529578 6.02471772 6 0.82954400 -0.14395900 0.63525600 1.78042565 5.57509428 -4.44502996 +C 5.56080224 2.28185984 -0.68154301 6 0.58634000 0.24060300 -0.07186300 0.96507553 -2.97224886 -2.80109855 +C 7.13835766 1.91374145 2.60193269 6 0.75268000 0.20178800 0.27435200 0.74026376 0.05216930 4.53302669 +C 7.22942227 1.90774761 4.02448291 6 0.76228200 0.20115600 0.42434800 -0.21274121 -0.30457723 -1.66229170 +C 7.44229836 2.28277030 5.67839338 6 0.78472800 0.24069900 0.59873900 -1.19988380 0.84322946 -1.01315020 +C 8.06799056 5.81467732 -0.30186372 6 0.85070200 0.61310900 -0.03182900 1.58781458 -2.08311106 -2.27377127 +C 7.11001022 5.17668447 2.97415763 6 0.74969100 0.54583800 0.31360000 8.59229191 -3.18897287 -5.65769488 +C 6.55215650 5.72016056 3.92608723 6 0.69087000 0.60314300 0.41397300 -5.04058287 2.51908612 5.90145286 +C 7.81768144 4.56513279 7.35640249 6 0.82430900 0.48135500 0.77567100 3.03755109 1.70640419 2.16608416 +C 7.85005006 7.03651931 0.08724259 6 0.82772200 0.74194200 0.00919900 -1.09473697 -0.32523492 2.43047562 +C 6.78674129 7.44680322 1.34869892 6 0.71560500 0.78520300 0.14220900 -5.12600146 -3.74769234 -6.19775637 +C 6.36692604 6.69315395 5.36414365 6 0.67133900 0.70573700 0.56560400 -1.53490690 -2.01332089 -2.29749895 +C 7.49026803 7.32149217 6.90282448 6 0.78978600 0.77199000 0.72784500 -9.91100624 0.55989797 -4.78367637 +64 +energy=-9928.13261100 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=210.castep castep_run_time=20521.23000000 virNOTUSED="-105.70107130 0.86295844 20.46274463 0.86295844 -72.61811385 -6.68345699 20.46274463 -6.68345699 -90.38406876" cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="9.48392100 0.00000000 0.00000000 0.00000000 9.48392100 0.00000000 0.00000000 0.00000000 9.48392100" Properties=species:S:1:pos:R:3:Z:I:1:frac_pos:R:3:force:R:3 +C -0.83949772 -0.33325550 -0.82748159 6 -0.08851800 -0.03513900 -0.08725100 -1.01194522 -2.65595605 0.93969987 +C 1.12801756 0.54527804 2.49225115 6 0.11894000 0.05749500 0.26278700 -1.07400762 2.43482155 -3.36204058 +C 0.43015272 0.84598472 4.91884511 6 0.04535600 0.08920200 0.51865100 4.40141443 0.19080631 -0.44630764 +C -0.45176658 -0.04997078 5.40541768 6 -0.04763500 -0.00526900 0.56995600 -6.05596209 -3.84460210 1.55063577 +C 0.28434692 2.74526319 0.25625555 6 0.02998200 0.28946500 0.02702000 0.42015559 -2.32622266 6.35719988 +C 0.45985636 1.96265952 1.66734918 6 0.04848800 0.20694600 0.17580800 1.03665179 -0.71375384 -5.03821393 +C -0.59222345 1.79364656 4.95400201 6 -0.06244500 0.18912500 0.52235800 -1.91616560 2.18499651 -0.56816565 +C 0.99764210 2.35573959 6.65909719 6 0.10519300 0.24839300 0.70214600 -1.96877160 2.70491447 -1.49968080 +C 0.50115884 4.20970389 2.14382137 6 0.05284300 0.44387800 0.22604800 -4.22625375 -1.52706315 0.48585844 +C -1.05176684 4.74602910 2.44911828 6 -0.11090000 0.50042900 0.25823900 1.73337634 -0.37050681 0.72018711 +C 0.25046087 4.39505764 3.93558063 6 0.02640900 0.46342200 0.41497400 0.36208036 1.15579841 -2.70137234 +C -0.70787038 5.25247048 8.12224807 6 -0.07463900 0.55382900 0.85642300 -4.06308240 -3.65606197 -2.17422195 +C -0.66111465 7.50932123 -0.83247013 6 -0.06970900 0.79179500 -0.08777700 -3.43552179 5.29307441 1.00573424 +C 1.01538652 6.04539267 2.95435520 6 0.10706400 0.63743600 0.31151200 3.93913182 -1.14968218 0.21706504 +C 1.27991204 7.38493960 4.76098525 6 0.13495600 0.77868000 0.50200600 3.24564071 -2.89574301 -2.05419934 +C -1.51422179 6.37611596 7.63663338 6 -0.15966200 0.67230800 0.80521900 3.87584331 -0.74232345 2.56848753 +C 1.35888465 -0.95149334 -0.46971964 6 0.14328300 -0.10032700 -0.04952800 -0.21975240 -0.02856648 -1.11321777 +C 1.35584031 0.62452568 1.15079794 6 0.14296200 0.06585100 0.12134200 -0.99461182 -0.23803824 2.07495261 +C 1.89013597 1.23645672 4.75615793 6 0.19929900 0.13037400 0.50149700 3.97437011 0.59422698 -3.45271425 +C 2.43711163 0.43348158 7.49015422 6 0.25697300 0.04570700 0.78977400 -1.39080798 0.64083704 1.16875791 +C 2.80899514 3.20509110 1.26899605 6 0.29618500 0.33795000 0.13380500 -4.91464794 -1.22065311 -5.12387712 +C 3.78888334 3.78781166 1.68702832 6 0.39950600 0.39939300 0.17788300 5.92325741 3.12828228 4.15340588 +C 3.14254464 1.46894556 4.08800621 6 0.33135500 0.15488800 0.43104600 -4.17972131 1.28523203 2.19231078 +C 1.78456096 1.58800670 7.23210622 6 0.18816700 0.16744200 0.76256500 2.99697366 -4.20921059 2.01568093 +C 3.24775926 3.70810879 -0.41202895 6 0.34244900 0.39098900 -0.04344500 2.86745516 -3.46563159 -0.96138329 +C 1.73661026 4.79969861 2.38360335 6 0.18311100 0.50608800 0.25133100 -4.37640893 1.75278185 0.97311611 +C 2.24544159 5.09016266 5.11379659 6 0.23676300 0.53671500 0.53920700 1.79498633 2.43556038 0.88462798 +C 3.71881613 4.37834697 7.59718976 6 0.39211800 0.46166000 0.80106000 -2.05934769 1.36016623 1.45331160 +C 1.67811343 7.06352952 -0.77348963 6 0.17694300 0.74479000 -0.08155800 -1.47236263 4.39592210 0.10952372 +C 2.52199272 7.01907838 2.12002622 6 0.26592300 0.74010300 0.22353900 0.31471651 -1.32605433 2.34192136 +C 2.22268018 6.61212333 3.96093115 6 0.23436300 0.69719300 0.41764700 -4.03442175 1.23294283 1.85429621 +C 2.39802839 6.83123984 7.65515548 6 0.25285200 0.72029700 0.80717200 3.58433573 -2.80046145 -2.11926814 +C 4.24970706 -1.69873148 0.10196163 6 0.44809600 -0.17911700 0.01075100 1.06274199 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5.18560884 4.11772882 6 0.49914500 0.54677900 0.43418000 1.82807750 -4.09069794 -3.02263018 +C 3.04924183 5.40471587 6.67634845 6 0.32151700 0.56988200 0.70396500 -0.21935942 0.23811808 -0.41339665 +C 4.81410469 5.95813111 -0.28469782 6 0.50760700 0.62823500 -0.03001900 -2.19694382 -1.56219468 -0.40547289 +C 3.75895209 6.67474566 1.66641027 6 0.39635000 0.70379600 0.17570900 3.65221444 3.80420695 -0.14782182 +C 4.48159842 5.64534191 5.24343231 6 0.47254700 0.59525400 0.55287600 -3.63369298 1.79360551 5.43401416 +C 4.58890898 7.44520044 7.51565649 6 0.48386200 0.78503400 0.79246300 -1.87964420 -1.06251260 3.77848641 +C 7.04122334 0.45921145 -0.10473094 6 0.74243800 0.04842000 -0.01104300 2.58170675 -1.13301155 -1.31026218 +C 8.02113051 -1.51236295 1.96987678 6 0.84576100 -0.15946600 0.20770700 -4.17294949 -2.57291124 -1.20549780 +C 7.52951250 0.76063892 5.04003065 6 0.79392400 0.08020300 0.53142900 2.82235740 -0.77592628 0.16381459 +C 8.04879511 -1.25938884 6.05746570 6 0.84867800 -0.13279200 0.63870900 2.02202918 1.82686601 -3.57164979 +C 5.73564781 2.20181555 -0.56089806 6 0.60477600 0.23216300 -0.05914200 0.79713729 -2.13029477 -0.39700722 +C 7.20949655 2.05245328 2.63562907 6 0.76018100 0.21641400 0.27790500 0.31544873 -0.20097702 1.38510099 +C 7.37307522 1.80310203 3.94260822 6 0.77742900 0.19012200 0.41571500 2.41855817 -0.96959843 -0.63930198 +C 7.05616051 2.00001668 5.50223903 6 0.74401300 0.21088500 0.58016500 -2.42763985 -0.53397280 -1.88109197 +C 8.22854386 5.62810014 -0.08931008 6 0.86763100 0.59343600 -0.00941700 0.42195310 -3.22956916 1.45650069 +C 7.21463683 5.20672953 2.84566946 6 0.76072300 0.54900600 0.30005200 3.52721986 0.24989333 1.66632103 +C 6.96171015 5.99386652 3.96131051 6 0.73405400 0.63200300 0.41768700 -0.49323781 2.00229460 3.70712813 +C 7.95216344 4.60918561 7.06972252 6 0.83848900 0.48600000 0.74544300 2.96754192 1.73262335 2.95755593 +C 7.73335041 6.85027407 0.01123845 6 0.81541700 0.72230400 0.00118500 2.49726744 2.11728866 1.27763756 +C 6.72012623 7.32472619 2.01404340 6 0.70858100 0.77233100 0.21236400 -0.61968110 2.04699285 0.33848586 +C 6.88423600 6.85886651 5.16225943 6 0.72588500 0.72321000 0.54431700 1.97870983 -1.79162370 -1.68931685 +C 7.49918292 7.20476407 6.79861516 6 0.79072600 0.75968200 0.71685700 -2.76527662 2.77097352 -8.40275654 +64 +energy=-9942.38225100 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=240.castep castep_run_time=20399.97000000 virNOTUSED="-63.19919280 0.09094113 16.49589902 0.09094113 -70.41985254 4.06166802 16.49589902 4.06166802 -37.14355001" cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="9.48392100 0.00000000 0.00000000 0.00000000 9.48392100 0.00000000 0.00000000 0.00000000 9.48392100" Properties=species:S:1:pos:R:3:Z:I:1:frac_pos:R:3:force:R:3 +C -1.01620214 0.05793727 -0.78741202 6 -0.10715000 0.00610900 -0.08302600 -1.88527688 -4.53377126 1.81489462 +C 1.33744151 0.53531044 2.35139595 6 0.14102200 0.05644400 0.24793500 -5.06171004 1.19373029 4.10510884 +C 0.31146145 0.78438665 4.32275222 6 0.03284100 0.08270700 0.45579800 4.51801396 -0.82692021 1.79613916 +C -0.61377092 0.07450568 5.24803201 6 -0.06471700 0.00785600 0.55336100 0.92373710 0.29268931 -1.55461893 +C 0.56132483 2.91502538 0.40796983 6 0.05918700 0.30736500 0.04301700 -1.17189398 -4.11361897 4.48057344 +C 0.36011396 1.82027741 1.46347333 6 0.03797100 0.19193300 0.15431100 3.45334097 1.35582334 -2.96517231 +C -0.46418103 1.85462817 4.29258387 6 -0.04894400 0.19555500 0.45261700 -1.65653342 4.75906760 -3.03112686 +C 0.95660518 2.38780473 6.54788874 6 0.10086600 0.25177400 0.69042000 0.80783540 -0.94880767 1.13452520 +C 0.18004276 4.16695985 2.16312115 6 0.01898400 0.43937100 0.22808300 8.74148817 -3.44856719 1.99213415 +C -0.92446417 4.65665263 2.03145588 6 -0.09747700 0.49100500 0.21420000 -9.69205556 6.31850263 -3.01139834 +C 0.26228732 4.36230966 3.86504871 6 0.02765600 0.45996900 0.40753700 0.22155710 -1.45982653 -2.21975413 +C -0.69795020 4.82626307 8.60511243 6 -0.07359300 0.50888900 0.90733700 -1.08457132 0.52424150 2.44006046 +C -0.59575147 7.84585816 -0.94578402 6 -0.06281700 0.82728000 -0.09972500 -3.72136305 -0.25935689 0.93175175 +C 1.28782163 6.01213256 2.79651430 6 0.13579000 0.63392900 0.29486900 5.38876968 -1.10745058 -4.05753517 +C 1.35863807 7.29006246 4.79015779 6 0.14325700 0.76867600 0.50508200 -1.81020097 2.97287151 4.83948170 +C -1.30712141 6.54703518 7.16311069 6 -0.13782500 0.69033000 0.75529000 1.45633090 0.42764886 2.77029124 +C 1.53534249 -0.82013155 -0.21353997 6 0.16188900 -0.08647600 -0.02251600 0.66193511 -4.81586129 -2.23698048 +C 1.90905639 0.74685878 1.27852739 6 0.20129400 0.07875000 0.13481000 1.20405492 0.96367635 -5.80622006 +C 2.11371941 1.21763113 4.47282579 6 0.22287400 0.12838900 0.47162200 -4.09270012 -1.41268907 -0.65807696 +C 2.92094334 0.71866308 7.42977958 6 0.30798900 0.07577700 0.78340800 -3.37823122 3.56617558 0.70686933 +C 3.12388977 3.30764074 0.83427208 6 0.32938800 0.34876300 0.08796700 0.01884885 -1.56699987 4.57770650 +C 4.20597670 3.21292482 1.72297238 6 0.44348500 0.33877600 0.18167300 -3.15484772 2.66036348 -1.78760552 +C 3.25798293 1.40428418 4.00846457 6 0.34352700 0.14807000 0.42265900 -2.53149778 0.87403537 -0.45004723 +C 1.62830388 1.60522002 7.35129065 6 0.17169100 0.16925700 0.77513200 3.44948487 -1.51701485 -1.58693998 +C 3.05149900 3.85649422 -0.31569128 6 0.32175500 0.40663500 -0.03328700 -0.56868317 -0.90845477 0.02686985 +C 1.65657545 4.58485935 2.14503532 6 0.17467200 0.48343500 0.22617600 -4.40576212 1.17639458 2.54740346 +C 2.54958145 4.95183019 5.40232592 6 0.26883200 0.52212900 0.56963000 0.79874523 0.80547324 0.26790505 +C 3.93449947 4.24869228 7.38382999 6 0.41486000 0.44798900 0.77856300 -1.42503933 1.07725653 -3.43105506 +C 1.79272662 7.17258513 -0.75107912 6 0.18902800 0.75628900 -0.07919500 -0.03611677 4.31961000 -3.36974058 +C 2.36378195 6.90678876 2.12306107 6 0.24924100 0.72826300 0.22385900 3.17474882 0.52249863 0.53171171 +C 1.86839882 6.65901184 3.87201939 6 0.19700700 0.70213700 0.40827200 1.65702721 -1.99978718 -3.26955075 +C 2.24201789 6.81113393 7.22969730 6 0.23640200 0.71817700 0.76231100 1.98036825 -1.01774936 3.83797975 +C 4.56231607 -2.23804413 -0.33256317 6 0.48105800 -0.23598300 -0.03506600 -0.04505815 1.21398238 4.44885123 +C 5.17024489 -2.30194679 2.55511058 6 0.54515900 -0.24272100 0.26941500 -2.58983136 -0.31496108 -4.72722220 +C 5.24075784 1.48484061 4.84545853 6 0.55259400 0.15656400 0.51091300 0.22801745 -0.28576655 7.17184872 +C 4.44382396 1.15639346 6.17661220 6 0.46856400 0.12193200 0.65127200 1.14563309 -0.51344658 -4.76703721 +C 4.26295610 1.96993368 -0.86542676 6 0.44949300 0.20771300 -0.09125200 -12.19088161 -1.41978283 -0.72916157 +C 5.07387877 3.77767335 3.48250528 6 0.53499800 0.39832400 0.36720100 0.66632047 -5.47334164 0.77769879 +C 4.48552476 1.90299617 3.83339138 6 0.47296100 0.20065500 0.40419900 1.91294743 2.45121452 -0.69351425 +C 4.89595093 1.27780661 7.33845891 6 0.51623700 0.13473400 0.77377900 1.89338653 2.55167108 5.56004766 +C 4.13961771 4.37304546 -0.81737173 6 0.43648800 0.46110100 -0.08618500 2.46998743 6.41187047 -1.18010657 +C 4.49995929 4.45989921 2.50366979 6 0.47448300 0.47025900 0.26399100 -0.47123919 -4.61508724 -3.20508132 +C 5.27892114 4.93854321 4.02563995 6 0.55661800 0.52072800 0.42447000 -0.91619977 6.68812073 6.60839346 +C 2.78124519 5.72627769 6.47292783 6 0.29325900 0.60378800 0.68251600 -2.13782968 0.53744772 2.24800611 +C 4.77244182 5.97304932 -0.23706009 6 0.50321400 0.62980800 -0.02499600 0.15246574 -4.09407620 -1.20202071 +C 3.88891026 7.11314940 1.71875203 6 0.41005300 0.75002200 0.18122800 0.13301916 0.23195195 4.17109208 +C 4.75928762 5.94696853 5.00166819 6 0.50182700 0.62705800 0.52738400 1.14255665 -1.68070259 -2.48529335 +C 4.24656789 7.06807232 7.92438503 6 0.44776500 0.74526900 0.83556000 -1.77557118 -0.02219869 -3.56716585 +C 7.42067502 0.15342139 0.07886829 6 0.78244800 0.01617700 0.00831600 3.25418508 -0.77985889 -1.73760070 +C 8.03021611 -1.42801295 2.03061181 6 0.84671900 -0.15057200 0.21411100 -4.06812039 -2.69719660 -1.33166900 +C 7.53861706 0.61786797 5.26945619 6 0.79488400 0.06514900 0.55562000 1.90897472 -2.25638507 0.41502105 +C 8.32829574 -1.09408409 5.53608714 6 0.87814900 -0.11536200 0.58373400 -2.89942609 -2.18101770 2.19677009 +C 5.42488817 1.86632185 -0.84609853 6 0.57200900 0.19678800 -0.08921400 10.93250158 -2.71155716 -2.27490537 +C 7.20716351 2.40936168 2.77203630 6 0.75993500 0.25404700 0.29228800 -0.22326162 -2.36710571 2.96633464 +C 7.33839252 1.62319205 4.04066248 6 0.77377200 0.17115200 0.42605400 4.44505768 3.72645004 -2.63758956 +C 6.93458613 1.83487316 5.44529757 6 0.73119400 0.19347200 0.57416100 -5.14254791 -0.48333027 -1.61709666 +C 8.44814405 5.58800212 0.33888895 6 0.89078600 0.58920800 0.03573300 0.54142610 -3.68294643 -0.79034421 +C 7.10412070 5.69412720 3.02694513 6 0.74907000 0.60039800 0.31916600 0.76300869 2.59913396 -2.06356369 +C 6.49349845 5.91578540 4.43212080 6 0.68468500 0.62377000 0.46733000 1.47203462 -0.69357852 -2.57176741 +C 8.36102475 4.38512797 7.44305707 6 0.88160000 0.46237500 0.78480800 0.46354988 2.40641408 -0.13440106 +C 7.99742071 6.75894391 -0.10895128 6 0.84326100 0.71267400 -0.01148800 2.81597266 4.17036056 0.40863687 +C 6.58173685 7.01018247 2.20726881 6 0.69398900 0.73916500 0.23273800 1.05424596 -0.29194215 2.56948749 +C 6.90614385 6.98301103 5.10970902 6 0.72819500 0.73630000 0.53877600 -3.04480768 -3.76722810 -3.70695134 +C 7.50044428 7.27694620 6.19499204 6 0.79085900 0.76729300 0.65321000 5.32968063 3.46970937 2.51471998 +64 +energy=-9932.60042300 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=330.castep castep_run_time=19766.14000000 virNOTUSED="-43.58814611 -2.37660304 -4.61660538 -2.37660304 -42.01322633 0.07276994 -4.61660538 0.07276994 -56.18726481" cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="9.48392100 0.00000000 0.00000000 0.00000000 9.48392100 0.00000000 0.00000000 0.00000000 9.48392100" Properties=species:S:1:pos:R:3:Z:I:1:frac_pos:R:3:force:R:3 +C -0.72651577 0.03704420 -1.14573353 6 -0.07660500 0.00390600 -0.12080800 -3.35975600 2.05888307 1.94023947 +C 1.21630338 1.34099798 2.14799430 6 0.12824900 0.14139700 0.22648800 -0.81497491 -3.54068216 -0.08412806 +C 0.55454383 0.76981935 4.62794480 6 0.05847200 0.08117100 0.48797800 5.64401207 0.13466460 2.04774720 +C -0.37599005 -0.92998381 5.16152917 6 -0.03964500 -0.09805900 0.54424000 0.58995753 -0.18694126 1.89123054 +C 0.60464738 3.06797257 0.98450687 6 0.06375500 0.32349200 0.10380800 1.61006330 -3.91387502 -6.68690527 +C 0.20425521 2.02599314 1.58496236 6 0.02153700 0.21362400 0.16712100 1.96590511 -3.97276668 -0.34558882 +C -0.42239487 0.85875956 3.80341271 6 -0.04453800 0.09054900 0.40103800 3.81497509 1.07227669 -1.00153364 +C 0.15858064 1.72262147 6.94458218 6 0.01672100 0.18163600 0.73224800 -0.25382226 -1.48482385 -0.73498260 +C 0.18874900 4.01247626 1.66061560 6 0.01990200 0.42308200 0.17509800 1.68091210 2.54874231 1.82550645 +C -0.77435267 4.56805384 2.28140462 6 -0.08164900 0.48166300 0.24055500 -4.38071448 3.89840907 -0.10205660 +C 0.44029103 4.09352585 4.05275448 6 0.04642500 0.43162800 0.42732900 0.27266968 1.36091427 -2.28383950 +C -1.16295633 4.22751469 9.06282542 6 -0.12262400 0.44575600 0.95559900 0.38239361 4.40096137 -0.98466916 +C -1.23106037 8.30925203 -0.85325889 6 -0.12980500 0.87614100 -0.08996900 -0.56402013 0.66367960 0.92435539 +C 1.61908551 6.30674108 2.92444291 6 0.17071900 0.66499300 0.30835800 1.61683421 -3.06089163 0.91671909 +C 1.32625048 7.44782748 5.13982047 6 0.13984200 0.78531100 0.54195100 0.45142584 0.30263621 1.24103614 +C -1.73201056 6.35564017 7.19042438 6 -0.18262600 0.67014900 0.75817000 1.15199138 -4.95816164 1.36355285 +C 1.85183990 -0.68993628 -0.15793574 6 0.19526100 -0.07274800 -0.01665300 -0.41840673 -2.30697409 1.19718677 +C 1.27016257 -0.40517207 1.00315226 6 0.13392800 -0.04272200 0.10577400 1.93092070 1.70611472 -0.71048758 +C 2.42165284 1.61978732 4.19421664 6 0.25534300 0.17079300 0.44224500 -4.77205099 -2.77819487 0.12200656 +C 2.93304483 1.14855025 6.93555349 6 0.30926500 0.12110500 0.73129600 1.92553628 0.39113873 3.01488805 +C 3.04699414 3.53561523 2.00434135 6 0.32128000 0.37280100 0.21134100 2.96166467 -0.71512888 0.02231532 +C 4.22024052 2.62385004 1.68666793 6 0.44498900 0.27666300 0.17784500 -1.54151454 3.44560316 -2.16055681 +C 3.52549589 2.20265962 4.06312989 6 0.37173400 0.23225200 0.42842300 2.85114934 4.98870626 0.65396354 +C 0.98735205 1.57939530 7.92814066 6 0.10410800 0.16653400 0.83595600 0.45297502 -1.05665890 -0.24601584 +C 3.69544775 3.40188246 -0.34109870 6 0.38965400 0.35870000 -0.03596600 1.09470521 -1.17198654 0.17374668 +C 0.74114946 4.62540311 2.76835654 6 0.07814800 0.48771000 0.29190000 2.06567868 4.15980283 4.61835537 +C 3.10669542 4.71053079 5.87816269 6 0.32757500 0.49668600 0.61980300 0.48598652 0.65144533 4.18215573 +C 3.08885617 4.31596174 7.18079820 6 0.32569400 0.45508200 0.75715500 0.23745357 0.79867000 -0.76482008 +C 2.23018196 6.99785337 -0.90836047 6 0.23515400 0.73786500 -0.09577900 0.70773434 3.30996856 -2.22597520 +C 2.88892563 7.03204290 1.65022122 6 0.30461300 0.74147000 0.17400200 -2.21951425 -2.19997111 2.09356018 +C 2.05931964 6.26342801 4.36624549 6 0.21713800 0.66042600 0.46038400 -4.68739558 4.47350802 -5.52970693 +C 2.17056603 7.05254714 6.38924171 6 0.22886800 0.74363200 0.67369200 -5.90167042 11.00812439 9.09444655 +C 5.02103436 -2.30553171 -0.46970067 6 0.52942600 -0.24309900 -0.04952600 1.46881427 2.50772548 -1.13539067 +C 5.01835041 -1.95827794 2.83399476 6 0.52914300 -0.20648400 0.29882100 4.27015211 -0.34927212 -0.04268446 +C 5.44485182 1.63155687 5.40137753 6 0.57411400 0.17203400 0.56953000 -5.76009813 -1.85004067 6.83059232 +C 4.87718225 1.10547428 6.68499778 6 0.51425800 0.11656300 0.70487700 -0.01380156 3.32325599 1.61214852 +C 4.23197213 2.26854442 -1.78503516 6 0.44622600 0.23919900 -0.18821700 -0.93844106 -1.76925668 0.36213889 +C 4.00712733 3.51985296 3.39257874 6 0.42251800 0.37113900 0.35771900 -1.38177226 -2.11441721 1.56941845 +C 4.46080966 3.23680533 5.24959686 6 0.47035500 0.34129400 0.55352600 -1.38927071 -0.58192466 -1.30263654 +C 3.76764884 0.58070997 7.97840544 6 0.39726700 0.06123100 0.84125600 1.58132169 1.49002947 -2.25497978 +C 3.42080289 4.73255245 -0.33819662 6 0.36069500 0.49900800 -0.03566000 3.19305701 1.52058812 -3.87382402 +C 4.58157791 4.34603525 2.26623034 6 0.48308900 0.45825300 0.23895500 0.61513115 -1.56488561 0.63437446 +C 5.09121537 4.47586064 3.88498391 6 0.53682600 0.47194200 0.40963900 -2.63808557 0.77389551 1.94707212 +C 2.51914755 6.16967945 5.67270302 6 0.26562300 0.65054100 0.59813900 6.12399006 -14.74236490 -6.64166256 +C 4.38842838 6.07358836 -0.68903531 6 0.46272300 0.64040900 -0.07265300 -5.37121493 -4.73856660 -1.14841121 +C 4.05890006 6.89756090 2.29258616 6 0.42797700 0.72729000 0.24173400 -1.39014869 1.24555242 -0.71901147 +C 5.12105179 5.56987835 4.94208072 6 0.53997200 0.58729700 0.52110100 1.56514225 -0.11256698 -3.12010576 +C 4.06344286 7.12384726 7.78003975 6 0.42845600 0.75115000 0.82034000 0.08700689 -0.97416680 5.22732488 +C 7.43318431 0.53939801 -0.28223201 6 0.78376700 0.05687500 -0.02975900 2.99567526 -2.78502777 -2.42597723 +C 7.71992118 -1.73103371 2.42801655 6 0.81400100 -0.18252300 0.25601400 1.16691698 0.60866887 -0.59556954 +C 7.95504655 -0.20471992 5.61079199 6 0.83879300 -0.02158600 0.59161100 1.94673095 0.43695116 0.17155535 +C 8.05306287 -1.51303630 5.94500536 6 0.84912800 -0.15953700 0.62685100 -0.78006831 -0.44408044 -1.39051718 +C 5.48322377 0.94691261 -0.76479287 6 0.57816000 0.09984400 -0.08064100 -2.04410422 0.05376565 -3.17186298 +C 7.05001493 1.59049149 3.13424621 6 0.74336500 0.16770400 0.33048000 -0.32588014 1.72090503 4.12111271 +C 7.97496278 1.44766364 4.21750915 6 0.84089300 0.15264400 0.44470100 -7.91356186 0.49728250 -3.89276260 +C 6.46351978 1.97531107 4.84043205 6 0.68152400 0.20828000 0.51038300 7.63024864 -0.13143794 -6.37977354 +C 8.48460973 5.32716585 0.73262341 6 0.89463100 0.56170500 0.07724900 -0.71747420 -2.65138404 0.70999365 +C 6.74669069 5.85467102 2.82372367 6 0.71138200 0.61732600 0.29773800 0.92660296 -5.02996473 -8.18091740 +C 6.93334374 5.59158705 3.98349340 6 0.73106300 0.58958600 0.42002600 -0.50822389 -1.76856988 9.35329768 +C 8.26748484 5.22634228 8.07083574 6 0.87173700 0.55107400 0.85100200 -3.13949744 3.14310687 -1.25633907 +C 8.23886237 6.49335619 0.21506688 6 0.86871900 0.68467000 0.02267700 -0.11925780 2.81123799 -0.51425260 +C 6.63386048 7.13663158 2.89160958 6 0.69948500 0.75249800 0.30489600 -4.50330593 8.11660474 -2.67920584 +C 6.09455731 6.84175751 4.75610103 6 0.64262000 0.72140600 0.50149100 0.72938825 -5.86713588 3.57237569 +C 7.21050185 6.89304656 6.03869702 6 0.76028700 0.72681400 0.63673000 -0.34707572 -0.80169947 1.15273393 +64 +energy=-9942.69468600 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=360.castep castep_run_time=20661.01000000 virNOTUSED="-54.10619782 4.83745480 21.33824135 4.83745480 -73.37580398 -4.07289125 21.33824135 -4.07289125 -72.62213355" cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="9.48392100 0.00000000 0.00000000 0.00000000 9.48392100 0.00000000 0.00000000 0.00000000 9.48392100" Properties=species:S:1:pos:R:3:Z:I:1:frac_pos:R:3:force:R:3 +C -0.71390215 0.66141813 -1.23878976 6 -0.07527500 0.06974100 -0.13062000 0.52336975 1.32834379 -0.19663276 +C 1.42790863 0.96155578 1.72209038 6 0.15056100 0.10138800 0.18158000 -1.99195959 0.17289868 -0.41814294 +C 0.88521022 0.87041530 4.63507671 6 0.09333800 0.09177800 0.48873000 3.94188143 4.68861575 -3.26593523 +C -0.61342949 -0.91941872 5.31092937 6 -0.06468100 -0.09694500 0.55999300 2.45801575 0.94416921 1.02381503 +C 0.62502833 2.81291200 0.48232377 6 0.06590400 0.29659800 0.05085700 -1.42005859 2.57782466 3.61634109 +C 0.46584072 2.01362611 1.71767087 6 0.04911900 0.21232000 0.18111400 2.02855650 0.50406755 -0.65742509 +C -0.32035737 1.41030647 3.62264918 6 -0.03377900 0.14870500 0.38197800 4.62035888 0.21167208 3.26824496 +C 0.13437768 1.60876700 7.08728674 6 0.01416900 0.16963100 0.74729500 -9.59706101 1.96361572 -9.86766505 +C 0.66737404 3.79938204 1.88052876 6 0.07036900 0.40061300 0.19828600 -2.17740747 -4.66763975 -4.03152931 +C -0.52222263 5.11072380 1.93060386 6 -0.05506400 0.53888300 0.20356600 -4.80616747 -0.64882222 0.53379449 +C 0.03207462 4.03214592 4.06203924 6 0.00338200 0.42515600 0.42830800 0.89094273 0.76359651 -2.90988524 +C -0.98871773 4.18319633 8.94696984 6 -0.10425200 0.44108300 0.94338300 -0.27995904 4.59408131 0.38422367 +C -1.29515270 8.11602662 -0.82343196 6 -0.13656300 0.85576700 -0.08682400 0.59521183 -0.83785127 1.51597256 +C 1.70209827 5.89095650 2.90630017 6 0.17947200 0.62115200 0.30644500 1.73891019 3.95847158 0.65212154 +C 1.21309782 7.44440379 5.17956758 6 0.12791100 0.78495000 0.54614200 -0.67344917 1.30750605 5.13776422 +C -1.90388766 6.37883784 7.48610459 6 -0.20074900 0.67259500 0.78934700 1.66943017 -1.07241143 -0.70940852 +C 1.68937085 -0.52161566 -0.44046174 6 0.17813000 -0.05500000 -0.04644300 -0.75856921 0.07549245 3.62131104 +C 1.46700135 -0.11353202 1.02394101 6 0.15468300 -0.01197100 0.10796600 1.92928574 -1.09033459 -4.68205285 +C 2.44630155 1.57459644 4.50174226 6 0.25794200 0.16602800 0.47467100 -3.04737537 -0.68605837 -1.22466882 +C 2.91435202 0.93611991 7.02398157 6 0.30729400 0.09870600 0.74062000 4.24716788 0.36877359 -0.77114403 +C 3.26040133 3.71669174 2.01046796 6 0.34378200 0.39189400 0.21198700 -2.98427289 4.52232763 -2.44243038 +C 4.38479604 3.00412682 1.57673980 6 0.46234000 0.31676000 0.16625400 2.84548641 0.52011906 -0.20900532 +C 3.70906666 2.37867171 4.05657650 6 0.39109000 0.25081100 0.42773200 -4.74243289 -3.42592641 6.60437678 +C 0.83196749 1.26410235 7.95516035 6 0.08772400 0.13328900 0.83880500 6.90831203 -5.94523638 11.38908658 +C 3.69335181 3.30509905 -0.61911985 6 0.38943300 0.34849500 -0.06528100 2.71214832 -4.66918310 -2.57960878 +C 0.90448155 4.83084381 2.69892475 6 0.09537000 0.50937200 0.28457900 -1.00223181 0.31660376 2.28544304 +C 3.31353025 4.71516842 5.79408773 6 0.34938400 0.49717500 0.61093800 -1.70041986 1.34969331 4.12347769 +C 3.11982117 4.31822839 7.30871733 6 0.32895900 0.45532100 0.77064300 2.59087049 -1.75412472 -3.89160673 +C 2.35116834 7.14422821 -1.03718057 6 0.24791100 0.75329900 -0.10936200 -0.48884965 4.19898724 -3.72529625 +C 2.72074726 7.14176239 1.59959605 6 0.28688000 0.75303900 0.16866400 -1.79843517 -2.73694429 2.11637226 +C 1.80607998 6.48445079 4.24014727 6 0.19043600 0.68373100 0.44708800 -0.79193229 -0.42182661 -2.46188647 +C 1.79695645 7.19316524 6.52875967 6 0.18947400 0.75845900 0.68840300 0.34290247 -0.75058308 -3.61828312 +C 4.79378064 -2.25470738 -0.56390446 6 0.50546400 -0.23774000 -0.05945900 15.80959770 2.88790854 6.87122401 +C 4.99959121 -1.91744966 2.75313485 6 0.52716500 -0.20217900 0.29029500 -0.15272045 -4.89388644 -4.23080463 +C 5.34527065 1.92332021 5.11441305 6 0.56361400 0.20279800 0.53927200 -0.49189257 1.65798355 2.29831216 +C 4.33083252 0.94040664 6.74314370 6 0.45665000 0.09915800 0.71100800 -4.53303986 1.28127819 1.26376402 +C 4.11846857 2.85199524 -1.82883191 6 0.43425800 0.30071900 -0.19283500 -2.49564895 2.72171151 -1.24554204 +C 3.93815078 3.13947185 3.04614059 6 0.41524500 0.33103100 0.32119000 -0.16486204 -1.41205035 -3.19281178 +C 4.45582112 3.01527042 5.14701877 6 0.46982900 0.31793500 0.54271000 -0.67039235 -0.94728879 -0.66527758 +C 4.41008017 0.72459053 8.25864583 6 0.46500600 0.07640200 0.87080500 -2.39890986 -0.80228615 -1.50228757 +C 3.28593204 4.37015286 -0.08943338 6 0.34647400 0.46079600 -0.00943000 -1.85338514 6.34894259 1.10705618 +C 4.55247176 4.42189713 2.41123001 6 0.48002000 0.46625200 0.25424400 2.08346534 0.09622585 4.18720213 +C 5.16611938 4.92167132 3.93530560 6 0.54472400 0.51894900 0.41494500 -4.48973851 -6.42339138 -9.57849500 +C 2.56016551 6.03823231 5.21222072 6 0.26994800 0.63668100 0.54958500 2.61376907 -3.92209671 5.30220772 +C 4.18307304 6.13901793 -0.62628021 6 0.44107000 0.64730800 -0.06603600 -2.52137908 -8.57241665 1.25647137 +C 3.82623102 6.76620860 2.17852304 6 0.40344400 0.71344000 0.22970700 3.47837257 4.49743099 1.24136527 +C 5.50199245 5.55638273 4.89510686 6 0.58013900 0.58587400 0.51614800 -1.36082349 0.28624342 2.55373369 +C 3.80083308 7.38034939 8.31811949 6 0.40076600 0.77819600 0.87707600 -15.65459671 2.31871628 -6.24229198 +C 7.69501640 0.47699381 -0.41200998 6 0.81137500 0.05029500 -0.04344300 0.35589067 -3.19020919 -2.58407035 +C 7.62533803 -1.56130946 3.02447931 6 0.80402800 -0.16462700 0.31890600 -3.13459153 -4.10445852 -2.72439833 +C 8.36021862 0.24144166 6.05351090 6 0.88151500 0.02545800 0.63829200 0.13573140 -3.09025277 -0.93653376 +C 8.06024220 -1.55640628 6.12044842 6 0.84988500 -0.16411000 0.64535000 -5.10699102 -1.41713239 1.63646997 +C 5.62277018 0.62380490 -1.04051891 6 0.59287400 0.06577500 -0.10971400 5.32764825 -0.35831684 1.85849026 +C 7.22007112 1.35808800 2.99025184 6 0.76129600 0.14319900 0.31529700 -1.20057337 -0.66483300 -1.75713926 +C 7.89223454 1.49335717 4.11970148 6 0.83217000 0.15746200 0.43438800 -4.51299942 1.18119224 1.82132836 +C 6.57805709 1.73362282 4.93260628 6 0.69360100 0.18279600 0.52010200 5.97132093 -1.18597908 -1.94858801 +C 8.21081841 5.20045118 0.48469475 6 0.86576200 0.54834400 0.05110700 4.63457568 0.22864615 0.96254612 +C 7.71898227 5.69765522 2.83998860 6 0.81390200 0.60077000 0.29945300 0.10503106 1.83307186 2.62441943 +C 6.88581033 6.07111306 4.04280584 6 0.72605100 0.64014800 0.42628000 3.63610999 0.80130020 -6.13332566 +C 8.55399409 5.42228957 7.96620912 6 0.90194700 0.57173500 0.83997000 -2.89799301 0.76115536 1.14345911 +C 8.97701491 6.73089996 0.16539010 6 0.94655100 0.70971700 0.01743900 -3.15568982 0.07890734 -2.30546889 +C 6.37432350 7.18168969 2.38423877 6 0.67211900 0.75724900 0.25139800 1.23727482 3.86479879 4.37333397 +C 6.16117237 6.69468087 5.06705034 6 0.64964400 0.70589800 0.53427800 3.32821955 0.57187603 4.61286603 +C 6.84447940 6.87215348 6.31129336 6 0.72169300 0.72461100 0.66547300 6.29695106 3.90729164 1.32304696 +64 +energy=-9958.96429700 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=390.castep castep_run_time=17822.15000000 virNOTUSED="-74.43194776 -7.74631981 2.24367065 -7.74631981 -74.67460475 -19.28795304 2.24367065 -19.28795304 -72.12496279" cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="9.48392100 0.00000000 0.00000000 0.00000000 9.48392100 0.00000000 0.00000000 0.00000000 9.48392100" Properties=species:S:1:pos:R:3:Z:I:1:frac_pos:R:3:force:R:3 +C -0.77653397 0.91847981 -1.15344396 6 -0.08187900 0.09684600 -0.12162100 1.54467545 0.83226903 -2.09607575 +C 1.31122795 1.01401135 1.85874419 6 0.13825800 0.10691900 0.19598900 5.79086743 -10.64838089 -1.88188495 +C 1.07003287 0.91971272 4.59899987 6 0.11282600 0.09697600 0.48492600 1.53803644 4.39181371 -4.25430059 +C -0.18460452 -1.30644805 5.49509763 6 -0.01946500 -0.13775400 0.57941200 -3.86288317 1.78490861 0.47082620 +C 0.77164975 2.85800805 0.64507734 6 0.08136400 0.30135300 0.06801800 -1.95789534 -0.71012357 4.51274556 +C 0.43426874 1.81470086 1.61574717 6 0.04579000 0.19134500 0.17036700 -4.02543855 9.23912744 -4.01898225 +C -0.15054776 1.25637295 3.93756277 6 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0.59767670 5.09681089 2.30313228 6 0.06302000 0.53741600 0.24284600 1.85781167 3.34179265 1.75116727 +C 3.74078090 4.45268194 5.79361353 6 0.39443400 0.46949800 0.61088800 -0.31500593 -3.05719799 4.61629247 +C 3.43404244 4.01223917 7.18186989 6 0.36209100 0.42305700 0.75726800 3.66459877 -1.05046008 -1.69531423 +C 2.14448525 7.38338424 -0.92494785 6 0.22611800 0.77851600 -0.09752800 1.65246193 5.41711831 -1.14528145 +C 2.63128543 7.17263255 1.78751995 6 0.27744700 0.75629400 0.18847900 -6.18530199 -2.43324602 -0.17470194 +C 1.96561850 6.41638469 4.16755734 6 0.20725800 0.67655400 0.43943400 -0.94877306 0.16281827 -2.54589203 +C 1.93689170 7.19901682 6.22262818 6 0.20422900 0.75907600 0.65612400 2.77332408 0.03933403 5.18637669 +C 5.40567374 -2.46347693 -0.63526148 6 0.56998300 -0.25975300 -0.06698300 -4.60745188 -1.34010674 -1.27952158 +C 5.01156941 -1.97123298 2.97999024 6 0.52842800 -0.20785000 0.31421500 -0.02900781 -2.98362905 -3.73677723 +C 5.46638981 1.87811984 5.25163590 6 0.57638500 0.19803200 0.55374100 -1.34422491 4.05568059 -1.11724579 +C 3.62437525 0.88265904 6.58450616 6 0.38216000 0.09306900 0.69428100 11.19741247 -7.61068575 -8.67466397 +C 4.00029891 2.39044126 -1.54935024 6 0.42179800 0.25205200 -0.16336600 -1.35434288 8.18817328 4.55462746 +C 3.64077295 3.26237398 3.12505629 6 0.38388900 0.34399000 0.32951100 -2.47640526 -0.85474639 -1.70541821 +C 4.46353155 2.86095754 5.14479004 6 0.47064200 0.30166400 0.54247500 0.96748848 -1.80564126 0.74055422 +C 3.81972505 1.06657124 7.94517379 6 0.40275800 0.11246100 0.83775200 3.20616513 -0.28210090 1.13317945 +C 3.27114661 4.69021623 0.10460765 6 0.34491500 0.49454400 0.01103000 1.50084365 0.19580976 1.21201322 +C 4.64746271 4.05224235 2.72700664 6 0.49003600 0.42727500 0.28754000 1.89736440 0.98005726 1.67261053 +C 5.41078558 4.78261807 3.68813565 6 0.57052200 0.50428700 0.38888300 0.18582583 -0.19493659 -1.32096960 +C 2.66597761 6.40016718 5.33693428 6 0.28110500 0.67484400 0.56273500 2.01482605 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1.39259051 3.22535824 6 0.73230300 0.14683700 0.34008700 0.99397637 0.14131575 -2.52359325 +C 7.91675996 1.93323091 4.15960981 6 0.83475600 0.20384300 0.43859600 6.93393622 -3.48067128 -2.91486273 +C 6.67550438 1.64316518 4.49394648 6 0.70387600 0.17325800 0.47384900 -6.93179054 1.04760974 4.85125775 +C 8.51621964 5.14773954 0.36755884 6 0.89796400 0.54278600 0.03875600 1.23417552 3.09584837 -1.18464333 +C 7.86233174 5.20932813 2.84517630 6 0.82901700 0.54928000 0.30000000 -3.94339988 1.19319467 5.83603142 +C 7.08070490 5.49248007 4.01886843 6 0.74660100 0.57913600 0.42375600 -1.15733005 -1.42460915 -4.25478662 +C 8.24695215 5.62217269 7.87962092 6 0.86957200 0.59281100 0.83084000 5.63938983 -8.38428172 6.87114093 +C 9.21186524 6.57155112 -0.48315836 6 0.97131400 0.69291500 -0.05094500 -2.31512713 -2.62060692 -0.06198307 +C 6.42026361 7.25839565 3.01462552 6 0.67696300 0.76533700 0.31786700 -0.11457381 3.58304740 -1.52379074 +C 5.87833340 6.77500019 5.25656754 6 0.61982100 0.71436700 0.55426100 2.22569841 -0.06491511 4.17843643 +C 6.89574948 7.17802890 6.61565135 6 0.72709900 0.75686300 0.69756500 -1.43455476 3.23253532 -6.24407000 +64 +energy=-9951.59944000 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=420.castep castep_run_time=24985.24000000 virNOTUSED="-66.13199501 5.26458156 4.92966839 5.26458156 -21.12132112 -22.26339073 4.92966839 -22.26339073 -81.77147359" cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="9.48392100 0.00000000 0.00000000 0.00000000 9.48392100 0.00000000 0.00000000 0.00000000 9.48392100" Properties=species:S:1:pos:R:3:Z:I:1:frac_pos:R:3:force:R:3 +C -0.89987236 0.88670868 -1.34563562 6 -0.09488400 0.09349600 -0.14188600 1.87049095 -0.48374484 -0.13153639 +C 1.26742172 0.47761026 2.01079041 6 0.13363900 0.05036000 0.21202100 -1.61188719 1.06744245 -6.01057574 +C 1.07194862 1.06064379 4.56580615 6 0.11302800 0.11183600 0.48142600 -3.46074382 -2.00648682 0.15709067 +C -0.22035890 -1.06553749 5.36305300 6 -0.02323500 -0.11235200 0.56548900 -1.36932271 -4.88454260 -0.31494798 +C 0.46321367 2.87247102 0.89977752 6 0.04884200 0.30287800 0.09487400 -1.45730339 -3.68032512 4.34273464 +C -0.11722126 1.53854805 1.69146679 6 -0.01236000 0.16222700 0.17835100 4.57297730 0.27782846 -0.55534953 +C 0.00828895 1.18304327 3.85527079 6 0.00087400 0.12474200 0.40650600 -6.35647688 3.32783229 0.58853504 +C 0.06969734 0.97554457 6.70905849 6 0.00734900 0.10286300 0.70741400 -7.76934999 -2.86336086 -2.54616248 +C 0.90559116 3.56746224 2.08980096 6 0.09548700 0.37615900 0.22035200 0.33348857 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2.23963743 1.42340377 4.57151547 6 0.23615100 0.15008600 0.48202800 -5.59623501 -11.25282419 5.65526705 +C 2.61734407 0.64320901 7.21959693 6 0.27597700 0.06782100 0.76124600 -3.03150574 0.11799395 3.99971161 +C 3.15966312 3.77195454 1.93455866 6 0.33316000 0.39772100 0.20398300 -3.34419609 0.42280684 -5.82686011 +C 4.29164496 3.12253357 1.13787136 6 0.45251800 0.32924500 0.11997900 -1.70781465 1.77308276 1.57443424 +C 2.76444916 2.36346898 4.23515873 6 0.29148800 0.24920800 0.44656200 8.32258176 10.97050187 -3.89973484 +C 0.71180621 1.28136308 7.77524089 6 0.07505400 0.13510900 0.81983400 0.84148343 -0.59634503 2.18771030 +C 3.44103209 3.74729635 -0.76408158 6 0.36282800 0.39512100 -0.08056600 1.88039565 -1.63493849 -5.22003535 +C 0.99669371 4.79691034 2.02437139 6 0.10509300 0.50579400 0.21345300 -2.84041968 8.03484454 0.75638677 +C 4.01680093 4.24974500 5.74636464 6 0.42353800 0.44810000 0.60590600 -2.77248232 -1.53461328 2.16003858 +C 3.51505409 3.88654876 7.11915272 6 0.37063300 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0.77213641 3.47207324 +C 3.60524618 2.93584258 3.48867931 6 0.38014300 0.30956000 0.36785200 3.74191429 1.06024501 1.48807499 +C 4.30666749 2.82806731 5.02564354 6 0.45410200 0.29819600 0.52991200 -1.76000067 5.15293901 1.14932224 +C 3.76035571 1.13946466 7.87042152 6 0.39649800 0.12014700 0.82987000 1.39131872 3.89280805 -3.49164229 +C 3.54956608 4.91869337 -0.17193400 6 0.37427200 0.51863500 -0.01812900 2.81654619 3.03062752 -0.14097179 +C 4.31374250 3.52652015 2.53248194 6 0.45484800 0.37184200 0.26702900 5.05786455 -0.54271807 2.19746892 +C 5.64661276 4.71679966 3.79246827 6 0.59538800 0.49734700 0.39988400 -0.51623993 -2.03751762 -2.31580469 +C 3.35036580 6.35088873 5.28872751 6 0.35326800 0.66964800 0.55765200 -1.90564687 -2.17804445 -1.79801215 +C 4.43188370 6.16535478 -0.83911836 6 0.46730500 0.65008500 -0.08847800 -3.77394033 3.47411232 3.66382713 +C 3.66159016 6.92366065 2.45408785 6 0.38608400 0.73004200 0.25876300 3.20900065 2.35915698 4.02025666 +C 5.78685150 5.67725531 4.63134953 6 0.61017500 0.59861900 0.48833700 -0.69516908 5.00215176 6.19474097 +C 3.43193701 7.46036523 8.50048581 6 0.36186900 0.78663300 0.89630500 2.77204048 -3.54407828 1.00011394 +C 7.56239325 -0.13628394 -0.54461416 6 0.79739100 -0.01437000 -0.05742500 1.51151755 -0.15985554 -5.33791920 +C 7.61585411 -1.70301821 2.73302893 6 0.80302800 -0.17956900 0.28817500 -1.89659952 -0.42548353 0.54626690 +C 8.70417198 0.08330676 5.72151676 6 0.91778200 0.00878400 0.60328600 0.22208399 1.29671940 2.50692811 +C 7.68845353 -1.12208063 5.69699134 6 0.81068300 -0.11831400 0.60070000 4.33856816 0.83269600 0.04600684 +C 6.50888137 0.55130033 -1.07354192 6 0.68630700 0.05813000 -0.11319600 1.06910281 0.48710178 0.95904806 +C 6.73575573 1.89796021 3.64586581 6 0.71022900 0.20012400 0.38442600 5.28167884 -0.83803507 2.30435630 +C 8.17217143 2.06982782 4.34558951 6 0.86168700 0.21824600 0.45820600 1.09770009 -1.75635664 -4.47154912 +C 6.17988415 1.14014750 4.54527346 6 0.65161700 0.12021900 0.47926100 -4.99926873 3.19478784 2.35474937 +C 8.58768098 4.75965750 0.79766414 6 0.90549900 0.50186600 0.08410700 -1.99688772 -1.89696878 -8.68743985 +C 7.89347693 5.03503263 2.96826811 6 0.83230100 0.53090200 0.31297900 3.29122802 -0.15878548 4.69411524 +C 6.94672555 5.51097372 3.98882337 6 0.73247400 0.58108600 0.42058800 5.50280038 -4.18866258 -7.65965020 +C 8.22344151 5.66653847 7.95024768 6 0.86709300 0.59748900 0.83828700 6.66096693 -6.58164301 3.76632593 +C 9.62444426 6.69115285 -1.10573035 6 1.01481700 0.70552600 -0.11659000 0.28158762 -0.79768358 -0.71563000 +C 6.36665101 7.52208659 3.05494166 6 0.67131000 0.79314100 0.32211800 -1.86175383 1.97310241 -0.77893378 +C 6.02764825 6.95940555 5.29892273 6 0.63556500 0.73381100 0.55872700 -2.44930028 -0.93563089 2.72779163 +C 6.66281489 7.42278993 6.54438917 6 0.70253800 0.78267100 0.69005100 2.27632179 1.72059353 -3.40869021 +64 +energy=-9961.46824100 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=450.castep castep_run_time=17693.42000000 virNOTUSED="-37.00655000 25.82951185 -33.31849078 25.82951185 -68.76070532 -2.12368117 -33.31849078 -2.12368117 -7.59102083" cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="9.48392100 0.00000000 0.00000000 0.00000000 9.48392100 0.00000000 0.00000000 0.00000000 9.48392100" Properties=species:S:1:pos:R:3:Z:I:1:frac_pos:R:3:force:R:3 +C -0.76464113 1.00222284 -1.30922684 6 -0.08062500 0.10567600 -0.13804700 -7.74637755 -4.05988136 5.00377745 +C 1.01685653 0.47083874 1.68648774 6 0.10721900 0.04964600 0.17782600 -2.45797702 0.07882355 -2.12571275 +C 0.93555087 1.02158900 4.53187268 6 0.09864600 0.10771800 0.47784800 -11.15294643 -7.83891002 -3.78273816 +C 0.24781486 -0.83700345 5.31546269 6 0.02613000 -0.08825500 0.56047100 7.61048798 -4.63324979 -2.24322177 +C 0.01040386 2.92635866 0.80729981 6 0.00109700 0.30856000 0.08512300 -0.14232709 2.78554641 1.11463700 +C -0.38988399 1.21185543 2.08714546 6 -0.04111000 0.12778000 0.22007200 6.80498025 -3.34369577 -0.61776131 +C 0.01353356 1.02181662 3.45973438 6 0.00142700 0.10774200 0.36480000 -3.63065004 3.48491132 1.20651975 +C -0.20878852 0.39773668 6.70584344 6 -0.02201500 0.04193800 0.70707500 7.28784829 10.58978539 12.87854609 +C 1.30898026 3.58516872 2.34768774 6 0.13802100 0.37802600 0.24754400 -1.39286644 0.66983658 -3.26092202 +C -0.57463077 5.28539866 2.02151673 6 -0.06059000 0.55730100 0.21315200 -3.41361684 -1.98177377 -0.36877090 +C -0.28321833 3.65836562 3.69835932 6 -0.02986300 0.38574400 0.38996100 -6.25818144 -2.06339313 0.21200851 +C -1.33925294 4.60155105 8.91152843 6 -0.14121300 0.48519500 0.93964600 0.35525811 2.90648976 -2.69267423 +C -2.30230718 8.12747372 -1.22530363 6 -0.24275900 0.85697400 -0.12919800 -1.12030190 2.29785889 -0.70695868 +C 1.60577008 5.88267703 2.44137940 6 0.16931500 0.62027900 0.25742300 6.41339570 6.90984937 1.73883116 +C 1.05979024 7.29141866 5.20184531 6 0.11174600 0.76881900 0.54849100 0.64965841 2.52907711 2.68416455 +C -2.03188265 6.70175587 7.46347595 6 -0.21424500 0.70664400 0.78696100 -2.16398003 6.84442331 0.57916280 +C 1.81855134 -0.52486864 -0.36389805 6 0.19175100 -0.05534300 -0.03837000 0.24323393 -3.72428650 -5.35848425 +C 1.70537022 -0.34992823 0.88662332 6 0.17981700 -0.03689700 0.09348700 -2.34267322 3.06005720 3.91602526 +C 1.92586190 1.57152365 4.81507205 6 0.20306600 0.16570400 0.50770900 10.72954174 5.48956249 0.24534033 +C 2.67219906 0.76432816 7.68153975 6 0.28176100 0.08059200 0.80995400 -5.10727206 -5.29501515 -0.47013761 +C 2.98973022 3.57029793 1.72888086 6 0.31524200 0.37645800 0.18229600 -3.32145840 0.04019214 1.73998027 +C 4.00262247 3.01403751 1.08388888 6 0.42204300 0.31780500 0.11428700 -0.66465795 0.77793140 -0.92375211 +C 2.73128389 2.05386638 3.88048854 6 0.28799100 0.21656300 0.40916500 0.33135775 2.06848389 0.89717280 +C 0.35893796 1.05498189 7.68529538 6 0.03784700 0.11123900 0.81035000 8.03564723 1.20001299 -1.60325760 +C 3.47833235 3.67385287 -0.71160704 6 0.36676100 0.38737700 -0.07503300 1.92655791 -6.84918075 2.59064022 +C 0.69801659 4.95367955 2.40398430 6 0.07360000 0.52232400 0.25348000 2.98871780 -2.93475564 -1.40108591 +C 3.69073424 4.14159985 5.95211830 6 0.38915700 0.43669700 0.62760100 9.38800061 6.68248206 -21.19314094 +C 3.14708744 3.77945633 6.83545071 6 0.33183400 0.39851200 0.72074100 -7.41540524 -8.25272120 15.06500994 +C 1.68619373 7.60883601 -1.12496374 6 0.17779500 0.80228800 -0.11861800 0.81563581 1.42354189 -2.60839258 +C 2.68220460 6.94529348 1.53846270 6 0.28281600 0.73232300 0.16221800 0.07001887 -2.01895768 4.35271319 +C 2.34100158 6.60829183 3.97764182 6 0.24683900 0.69678900 0.41940900 -1.48686805 -2.83358849 2.72912904 +C 1.15348189 7.53265167 6.59202691 6 0.12162500 0.79425500 0.69507400 0.54965239 1.23593544 -0.34571804 +C 4.90378464 -2.03860675 -0.34396285 6 0.51706300 -0.21495400 -0.03626800 -2.50308627 -1.84433315 -0.68228335 +C 4.90792912 -1.46962840 3.00413630 6 0.51750000 -0.15496000 0.31676100 -3.12064187 -3.28122431 -2.88522455 +C 5.11797900 1.41526656 5.44688138 6 0.53964800 0.14922800 0.57432800 -5.94298103 3.35708169 2.67680531 +C 3.37104075 -0.01900578 6.54590660 6 0.35544800 -0.00200400 0.69021100 -0.31704071 3.24294719 2.88383126 +C 3.75641040 2.90790295 -1.74682444 6 0.39608200 0.30661400 -0.18418800 -1.15818967 -5.02577673 0.39891787 +C 3.54475773 3.10048345 3.41147071 6 0.37376500 0.32692000 0.35971100 -1.86530663 -3.97860000 9.89758729 +C 4.50742313 3.18587668 4.80434573 6 0.47527000 0.33592400 0.50657800 -1.49848159 3.17282866 1.92383844 +C 3.88131364 1.12681311 7.66113984 6 0.40925200 0.11881300 0.80780300 3.30507170 5.09263335 -1.19588536 +C 3.45413887 4.90314922 -0.59756289 6 0.36421000 0.51699600 -0.06300800 0.88428705 5.38055983 1.63824274 +C 4.40006515 3.12238183 2.48859984 6 0.46395000 0.32922900 0.26240200 3.88676486 1.77661522 -7.77927174 +C 5.46404728 4.69779388 3.80924532 6 0.57613800 0.49534300 0.40165300 0.75852686 2.47610256 3.45314511 +C 2.75549634 5.92594268 5.28905945 6 0.29054400 0.62484100 0.55768700 0.34466502 0.92620691 -3.93677556 +C 4.09176184 5.97210093 -0.35312431 6 0.43144200 0.62970800 -0.03723400 -0.76509954 4.10161939 -1.02342094 +C 3.71155145 7.20158696 2.46784902 6 0.39135200 0.75934700 0.26021400 1.74416094 3.31134638 1.70706977 +C 5.56911015 5.90635838 4.78719880 6 0.58721600 0.62277600 0.50477000 1.46311890 -5.28447465 -4.16544621 +C 3.63055877 7.29891096 8.65846897 6 0.38281200 0.76960900 0.91296300 -0.32705481 0.01431382 0.45354763 +C 7.66806310 -0.03655103 -0.75569779 6 0.80853300 -0.00385400 -0.07968200 -2.48634249 1.34973057 -3.58573954 +C 7.26090889 -2.21220044 2.63606533 6 0.76560200 -0.23325800 0.27795100 -3.85307445 0.76281689 3.71773344 +C 8.71660540 -0.10515772 5.84132714 6 0.91909300 -0.01108800 0.61591900 -6.52190493 -3.87080986 -11.47063363 +C 7.91540376 -1.04963296 5.86287461 6 0.83461300 -0.11067500 0.61819100 -5.36339186 -2.02390619 -1.51836250 +C 6.18005486 -0.00273137 -1.29174798 6 0.65163500 -0.00028800 -0.13620400 5.03851859 -3.11610694 1.99482655 +C 6.88914867 1.61230451 3.81687988 6 0.72640300 0.17000400 0.40245800 11.97854713 3.42953485 -5.25248655 +C 8.38416552 2.16481878 3.76636851 6 0.88404000 0.22826200 0.39713200 -1.39208344 -0.02988340 0.14457027 +C 6.01720645 1.47473075 4.61221098 6 0.63446400 0.15549800 0.48631900 -1.32544375 -1.58458285 1.13884728 +C 8.77183976 4.26568747 0.51117386 6 0.92491700 0.44978100 0.05389900 1.16046024 -3.11999872 3.21936153 +C 8.03850505 4.79374271 3.16823658 6 0.84759300 0.50546000 0.33406400 2.47712442 1.05263714 1.54295008 +C 7.01849038 5.66499260 3.80691228 6 0.74004100 0.59732600 0.40140700 -0.26463064 -2.14132899 -4.04625918 +C 8.23320047 5.75556404 8.04373069 6 0.86812200 0.60687600 0.84814400 3.30271958 -1.78049549 3.97599968 +C 9.40125914 6.53620455 -0.81277203 6 0.99128400 0.68918800 -0.08570000 -0.85846684 -0.42187306 -1.24234086 +C 6.18890336 8.17366041 3.20074747 6 0.65256800 0.86184400 0.33749200 1.36167721 -3.27173308 -2.72543178 +C 5.66382607 6.87367091 5.57179410 6 0.59720300 0.72477100 0.58749900 2.20216499 4.30121544 3.52124083 +C 6.98996275 7.69248419 6.25408635 6 0.73703300 0.81110800 0.65944100 -4.72702003 -8.21845442 -0.02988283 +64 +energy=-9965.53929200 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=480.castep castep_run_time=12122.79000000 virNOTUSED="-42.52947869 3.19761814 -15.66038104 3.19761814 -39.62123661 -9.20570640 -15.66038104 -9.20570640 -69.49390987" cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="9.48392100 0.00000000 0.00000000 0.00000000 9.48392100 0.00000000 0.00000000 0.00000000 9.48392100" Properties=species:S:1:pos:R:3:Z:I:1:frac_pos:R:3:force:R:3 +C -0.69191842 0.88185291 -1.33276593 6 -0.07295700 0.09298400 -0.14052900 -5.70813190 -3.41931603 1.01965966 +C 0.72960753 0.61107748 1.67160746 6 0.07693100 0.06443300 0.17625700 -0.95002637 0.25736043 -0.39894563 +C 0.80896898 1.00970565 4.45708248 6 0.08529900 0.10646500 0.46996200 -3.17976593 -0.51074962 -1.52948968 +C 0.50609996 -0.94951120 5.62805272 6 0.05336400 -0.10011800 0.59343100 -1.77037600 1.96933014 1.14535944 +C -0.46913164 3.11097267 1.00736312 6 -0.04946600 0.32802600 0.10621800 1.16911581 3.39186148 -1.18481259 +C -0.35250786 1.23760427 2.04249516 6 -0.03716900 0.13049500 0.21536400 -1.28037512 1.13372857 3.00989661 +C -0.06280252 0.56655996 3.31976119 6 -0.00662200 0.05973900 0.35004100 1.78389915 2.76261563 1.70232384 +C -0.06026083 0.76506791 6.56670484 6 -0.00635400 0.08067000 0.69240400 -2.72028726 -0.74713734 0.16623198 +C 2.03059284 3.79993211 2.09433427 6 0.21410900 0.40067100 0.22083000 -6.00057325 4.25935349 -0.71629554 +C -0.39482512 5.63205494 2.30633784 6 -0.04163100 0.59385300 0.24318400 0.61238829 -4.24832568 1.30074968 +C -0.62767434 3.41005760 3.93059209 6 -0.06618300 0.35956200 0.41444800 -4.39685594 2.76148076 -2.72859448 +C -1.54467467 4.50711016 8.84692396 6 -0.16287300 0.47523700 0.93283400 3.86236749 2.66059777 0.42609063 +C -2.12700638 8.18284085 -0.92749902 6 -0.22427500 0.86281200 -0.09779700 -1.68240220 -2.57652249 -1.45322975 +C 1.93637009 6.12658451 2.93709446 6 0.20417400 0.64599700 0.30969200 0.59590553 -0.88889440 -1.75907087 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0.05053000 0.12684800 0.82858200 4.23155593 0.42403020 -2.20508421 +C 3.77101564 4.10600669 -0.83646286 6 0.39762200 0.43294400 -0.08819800 -0.91762076 -4.55054736 -1.86134676 +C 1.23346928 4.93205621 2.20245097 6 0.13005900 0.52004400 0.23223000 -0.06865090 0.96408079 3.75926782 +C 3.94894348 4.61839449 5.54613061 6 0.41638300 0.48697100 0.58479300 1.59337772 -1.32557519 3.15479398 +C 3.41085425 4.09598219 7.08167226 6 0.35964600 0.43188700 0.74670300 2.60776874 1.08010311 -4.28097254 +C 2.12557431 7.54684910 -1.05927810 6 0.22412400 0.79575200 -0.11169200 2.53314122 4.09874705 1.26956797 +C 2.76955151 6.78290978 1.67627355 6 0.29202600 0.71520100 0.17674900 0.57479676 1.40830314 6.27961110 +C 2.12181868 6.50076313 4.44670707 6 0.22372800 0.68545100 0.46886800 -1.97739001 2.72777353 0.10164446 +C 1.16778364 7.26206592 6.53901179 6 0.12313300 0.76572400 0.68948400 0.32535938 0.99102559 -0.03380244 +C 5.16369150 -2.79928361 -0.43016220 6 0.54446800 -0.29516100 -0.04535700 -2.20285485 1.43267792 -0.08855353 +C 5.02328205 -1.87966572 2.85507751 6 0.52966300 -0.19819500 0.30104400 -2.88924634 -0.84624656 0.55037074 +C 4.96302121 1.91975426 5.35195681 6 0.52330900 0.20242200 0.56431900 -0.69600351 1.72456402 -1.07082102 +C 3.36951384 0.35474607 6.33701375 6 0.35528700 0.03740500 0.66818500 -0.29081815 1.09496430 0.81212253 +C 3.81261211 3.00441133 -1.72187224 6 0.40200800 0.31679000 -0.18155700 -0.06599721 0.34973196 0.77147085 +C 3.48825253 2.82490916 3.56192363 6 0.36780700 0.29786300 0.37557500 4.02851823 0.53143605 2.43033062 +C 4.39573100 3.15943551 5.07174488 6 0.46349300 0.33313600 0.53477300 -2.45156444 0.88805300 -1.05067935 +C 3.97165747 1.66035005 7.67413281 6 0.41877800 0.17507000 0.80917300 -2.70917275 -2.47632710 0.13414223 +C 3.01383835 5.13003306 -0.55189781 6 0.31778400 0.54091900 -0.05819300 -0.53142129 -1.03429266 0.85398274 +C 4.36672917 3.11915729 2.55611587 6 0.46043500 0.32888900 0.26952100 -0.88043165 -1.00180176 -2.74423273 +C 5.87722378 4.91411263 3.62869043 6 0.61970400 0.51815200 0.38261500 -3.17435798 0.67096077 2.44392470 +C 2.89466340 6.35632302 5.71975276 6 0.30521800 0.67022100 0.60310000 -1.80232088 -1.48042298 -3.96455793 +C 4.01374711 6.00352116 -0.33279079 6 0.42321600 0.63302100 -0.03509000 0.92420026 4.41868683 0.10438008 +C 3.66008221 7.15435703 2.73025015 6 0.38592500 0.75436700 0.28788200 4.05114731 1.49910040 -3.85739324 +C 5.37376035 5.63140055 5.03666386 6 0.56661800 0.59378400 0.53107400 -0.35865061 0.91128162 -0.18648537 +C 3.61687347 7.45897109 9.11587848 6 0.38136900 0.78648600 0.96119300 -1.56066344 -1.99260640 -1.68037048 +C 7.63246046 0.00906663 -0.85454870 6 0.80477900 0.00095600 -0.09010500 4.78105124 4.75762032 -0.69897424 +C 7.08024019 -2.17750826 2.36935850 6 0.74655200 -0.22960000 0.24982900 -2.80035680 1.13316035 3.43728911 +C 8.63834409 -0.30140849 5.56911964 6 0.91084100 -0.03178100 0.58721700 8.43104544 3.78626945 1.33267669 +C 7.76782446 -1.15454409 5.72899958 6 0.81905200 -0.12173700 0.60407500 -3.64010265 -0.74909671 -0.49685262 +C 6.46477165 -0.24085366 -1.43775294 6 0.68165600 -0.02539600 -0.15159900 -1.98039331 -0.33457886 0.00232419 +C 6.90958652 1.72960164 3.70083462 6 0.72855800 0.18237200 0.39022200 -6.91693711 -2.73804450 3.58089472 +C 7.88891517 2.48907403 3.66032879 6 0.83182000 0.26245200 0.38595100 2.73817938 1.81032966 1.25408147 +C 5.66222329 1.35185707 4.39618622 6 0.59703400 0.14254200 0.46354100 5.81110659 1.73035017 -2.08317655 +C 9.13337631 4.37792968 0.32169460 6 0.96303800 0.46161600 0.03392000 -4.25067662 -5.77056616 1.97287581 +C 8.23207188 4.68618556 3.38156790 6 0.86800300 0.49411900 0.35655800 3.81419891 1.30800981 0.77468106 +C 6.85676108 5.65542332 4.07315439 6 0.72298800 0.59631700 0.42948000 3.27709505 -2.39082071 -1.84084939 +C 8.23142697 5.75766947 8.25837079 6 0.86793500 0.60709800 0.87077600 -2.02516794 1.63150094 -0.56061827 +C 9.12617802 6.77562613 -0.93255395 6 0.96227900 0.71443300 -0.09833000 -0.77803705 -0.86628479 -1.20951635 +C 6.17909698 7.80317104 3.53979764 6 0.65153400 0.82277900 0.37324200 -0.03900829 -1.74209326 -2.84701745 +C 5.53598282 7.07083214 5.55871578 6 0.58372300 0.74556000 0.58612000 0.58602866 -2.49289009 -2.50262258 +C 6.96377764 7.84537448 6.55859608 6 0.73427200 0.82722900 0.69154900 -5.04491567 -2.57872763 -3.62522023 +64 +energy=-9965.50035500 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=510.castep castep_run_time=18525.14000000 virNOTUSED="-50.84297599 -14.78392066 -13.13401610 -14.78392066 -35.51448402 4.55764618 -13.13401610 4.55764618 -46.93387035" cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="9.48392100 0.00000000 0.00000000 0.00000000 9.48392100 0.00000000 0.00000000 0.00000000 9.48392100" Properties=species:S:1:pos:R:3:Z:I:1:frac_pos:R:3:force:R:3 +C -0.63874208 0.88216588 -1.05109348 6 -0.06735000 0.09301700 -0.11082900 1.60249826 -0.21732441 -0.94041663 +C 0.89249387 0.51416129 1.12564658 6 0.09410600 0.05421400 0.11869000 -3.04439131 1.19351882 3.59575991 +C 0.70883774 0.60448616 4.86076558 6 0.07474100 0.06373800 0.51252700 3.85732341 1.08447668 -0.65900571 +C 0.47278295 -0.89660041 5.80874987 6 0.04985100 -0.09453900 0.61248400 0.96074829 -0.83943688 -2.61542868 +C -0.54298293 2.90715372 1.27305517 6 -0.05725300 0.30653500 0.13423300 0.63296983 2.74856901 2.01880028 +C -0.29907545 1.11544188 2.23855626 6 -0.03153500 0.11761400 0.23603700 4.97124171 -2.34437224 -1.05570808 +C -0.05083382 0.60713217 3.65829923 6 -0.00536000 0.06401700 0.38573700 -0.58703560 1.88483423 -0.54722969 +C -0.10261603 0.49289834 6.50187275 6 -0.01082000 0.05197200 0.68556800 -0.36960444 -2.59694828 -6.09383107 +C 2.58133362 4.22080956 2.48362078 6 0.27218000 0.44504900 0.26187700 -2.18346130 -3.29293914 -0.47058906 +C 0.20063235 5.46565006 2.70927171 6 0.02115500 0.57630700 0.28567000 -3.32483373 6.59159089 2.09722607 +C -0.53024602 3.60069390 3.37666472 6 -0.05591000 0.37966300 0.35604100 -5.89214303 -1.94024194 0.07818483 +C -1.37253201 4.34447040 8.84134742 6 -0.14472200 0.45808800 0.93224600 2.59066444 0.64466959 -0.16444269 +C -1.73289256 8.08601001 -1.10536996 6 -0.18271900 0.85260200 -0.11655200 2.40985564 -6.39897226 0.88671728 +C 1.55232819 6.43696480 3.11155119 6 0.16368000 0.67872400 0.32808700 0.17193805 -2.49800366 -2.43220257 +C 1.34561665 7.45692256 5.15173227 6 0.14188400 0.78627000 0.54320700 -0.55158023 -0.10287106 2.64738227 +C -2.09384111 6.41318861 8.03968106 6 -0.22077800 0.67621700 0.84771700 -8.61619654 9.02056117 -3.63729004 +C 1.67930841 -0.49641688 -0.83105703 6 0.17706900 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-4.58514043 -1.49295181 +C 3.91392884 4.51647079 5.72923668 6 0.41269100 0.47622400 0.60410000 2.95058908 3.89376347 -14.45182954 +C 4.02603827 4.31397011 6.91252653 6 0.42451200 0.45487200 0.72886800 1.31890887 -0.14459162 10.78342164 +C 2.12675980 7.66996937 -1.30057751 6 0.22424900 0.80873400 -0.13713500 -0.32320151 2.84251789 0.91537922 +C 2.59618544 6.91768578 1.51699110 6 0.27374600 0.72941200 0.15995400 2.75444430 2.26830722 3.67127885 +C 2.08300099 6.40620844 4.47820317 6 0.21963500 0.67548100 0.47218900 -1.39133546 3.39245554 0.77693925 +C 1.11561260 7.22001422 6.54172419 6 0.11763200 0.76129000 0.68977000 1.12530234 2.46039034 2.61943675 +C 5.03442566 -2.39121894 -0.21352100 6 0.53083800 -0.25213400 -0.02251400 -2.52096585 0.00038363 -1.26366799 +C 4.90080669 -1.78511103 2.62733063 6 0.51674900 -0.18822500 0.27703000 3.89885535 -0.25444246 0.80672214 +C 4.85803421 2.10485194 5.30126526 6 0.51223900 0.22193900 0.55897400 2.19449118 -0.19135846 -5.22266981 +C 3.20954854 0.45907868 6.21094399 6 0.33842000 0.04840600 0.65489200 -1.50295259 2.82519596 -13.11199347 +C 3.55195603 3.19671680 -2.11034313 6 0.37452400 0.33706700 -0.22251800 0.11204865 -9.32609659 6.77052102 +C 3.33822638 3.19700132 3.39638179 6 0.35198800 0.33709700 0.35812000 1.10689050 0.12764696 2.46824115 +C 4.22733449 3.31792131 4.80994125 6 0.44573700 0.34984700 0.50716800 -2.83195530 -0.23701428 -0.06527140 +C 3.52183510 1.61084398 7.29553468 6 0.37134800 0.16985000 0.76925300 2.93971541 13.89309214 -0.29216108 +C 3.31259135 4.98921580 -0.20667361 6 0.34928500 0.52607100 -0.02179200 0.55241058 0.82552138 4.21793244 +C 4.58584568 3.38837736 2.29840929 6 0.48353900 0.35727600 0.24234800 -1.34720955 -1.78812189 1.81926200 +C 6.02975368 5.01859699 3.96582486 6 0.63578700 0.52916900 0.41816300 0.27693272 3.49729868 3.54561585 +C 2.75435827 6.19394881 5.87110665 6 0.29042400 0.65310000 0.61905900 0.24076787 -0.95304069 -4.02507186 +C 3.99481720 6.21564802 -0.48733128 6 0.42122000 0.65538800 -0.05138500 1.60736358 -1.33390271 2.82009546 +C 3.71308785 7.37579710 2.30234511 6 0.39151400 0.77771600 0.24276300 -0.89660646 -0.51950053 -1.99038575 +C 4.82392055 5.86707598 4.94935488 6 0.50864200 0.61863400 0.52186800 1.31671303 -0.11320542 2.21415555 +C 3.26637620 7.31670279 9.25823213 6 0.34441200 0.77148500 0.97620300 -3.73034990 2.48834889 -1.37755062 +C 7.95170821 -0.08195056 -0.83363666 6 0.83844100 -0.00864100 -0.08790000 -0.47167847 2.41006826 -0.19807229 +C 6.65218342 -2.13949671 2.38679943 6 0.70141700 -0.22559200 0.25166800 -2.36147466 1.54563464 1.56190211 +C 8.65391669 -0.28983811 5.36853471 6 0.91248300 -0.03056100 0.56606700 -1.63904242 -3.44541579 2.35623460 +C 7.47619389 -1.26409286 5.45209754 6 0.78830200 -0.13328800 0.57487800 5.17787366 3.29625671 -5.55653358 +C 6.56653413 -0.81618624 -1.12221340 6 0.69238600 -0.08606000 -0.11832800 -1.14087691 2.56102089 -1.44767530 +C 6.84184287 2.04941842 3.82391695 6 0.72141500 0.21609400 0.40320000 -8.63337965 -4.76459160 2.92102149 +C 7.96615222 2.39547722 3.77911490 6 0.83996400 0.25258300 0.39847600 10.28605100 5.45175053 -2.09513984 +C 5.80104893 1.39106360 4.47119456 6 0.61167200 0.14667600 0.47145000 -2.11517378 4.43852349 1.68863563 +C 9.00095232 4.15829155 0.27554584 6 0.94907500 0.43845700 0.02905400 -1.01916935 -7.01302854 3.84185201 +C 8.14683988 5.03206416 3.67463055 6 0.85901600 0.53058900 0.38745900 8.33392313 -4.62051926 -3.94351640 +C 7.29844624 5.72005624 4.31798181 6 0.76956000 0.60313200 0.45529500 -5.05588092 -1.86763036 -1.09782455 +C 8.23588442 5.62231495 8.29252239 6 0.86840500 0.59282600 0.87437700 6.02393782 -8.45433443 2.43527750 +C 8.94838295 6.74941257 -0.86650793 6 0.94353200 0.71166900 -0.09136600 -0.07558538 2.78319542 -0.14429733 +C 6.38166405 8.00591830 3.54637000 6 0.67289300 0.84415700 0.37393500 -2.71030659 -1.59209787 -1.65132428 +C 5.31557649 7.04517813 5.50796732 6 0.56048300 0.74285500 0.58076900 -1.38465290 -1.71184570 -0.94347004 +C 6.66075688 8.38805393 6.33455742 6 0.70232100 0.88445000 0.66792600 -7.20620190 -1.84730902 5.14197340 +64 +energy=-9963.41779000 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=540.castep castep_run_time=19550.01000000 virNOTUSED="-59.63917311 3.63800726 6.45832698 3.63800726 -53.34644726 16.26019533 6.45832698 16.26019533 -31.29994481" cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="9.48392100 0.00000000 0.00000000 0.00000000 9.48392100 0.00000000 0.00000000 0.00000000 9.48392100" Properties=species:S:1:pos:R:3:Z:I:1:frac_pos:R:3:force:R:3 +C -0.69110281 0.69601548 -0.81956252 6 -0.07287100 0.07338900 -0.08641600 5.76640125 7.42603295 0.57387454 +C 0.39249207 0.28693603 1.37821288 6 0.04138500 0.03025500 0.14532100 3.33057837 -1.08485506 -2.67687200 +C 1.04237776 0.73033779 4.47554768 6 0.10991000 0.07700800 0.47190900 -10.56331462 -0.84690367 -4.57568132 +C 0.20980330 -1.08809974 6.35051886 6 0.02212200 -0.11473100 0.66960900 -0.23967406 1.17586954 -0.61983649 +C -1.02631199 2.73045879 1.04658862 6 -0.10821600 0.28790400 0.11035400 1.67057650 0.31366070 -1.77103335 +C -0.18123773 1.12004159 2.19310931 6 -0.01911000 0.11809900 0.23124500 -1.90099645 -1.15444617 0.78193522 +C -0.55792959 0.82842998 3.57098077 6 -0.05882900 0.08735100 0.37653000 5.17964991 -0.53013445 2.46783014 +C -0.01019522 0.35709808 6.65235413 6 -0.00107500 0.03765300 0.70143500 2.58211664 -0.28014722 3.13955123 +C 2.35997890 4.01496105 2.36268182 6 0.24884000 0.42334400 0.24912500 -4.73908819 0.41319783 4.66335326 +C 0.51453117 6.07226061 2.80996250 6 0.05425300 0.64026900 0.29628700 -0.29682115 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2.86938875 0.57100792 7.15433807 6 0.30255300 0.06020800 0.75436500 0.17910938 0.83367498 3.34968388 +C 2.98362258 3.70680001 1.26411183 6 0.31459800 0.39085100 0.13329000 5.59373813 1.22726657 -4.89460015 +C 4.42164107 2.82140011 1.41377759 6 0.46622500 0.29749300 0.14907100 -3.15770938 -1.83176028 -8.22729416 +C 2.65487194 2.07170564 3.92963421 6 0.27993400 0.21844400 0.41434700 -3.42861806 -6.88070267 5.55505547 +C 0.06852133 1.32074981 7.79408544 6 0.00722500 0.13926200 0.82182100 -0.28370064 -2.47025117 -1.10934809 +C 3.32073803 4.65975387 -1.54826907 6 0.35014400 0.49133200 -0.16325200 1.17323245 0.87582016 6.17222041 +C 0.94074806 4.65355139 2.85722088 6 0.09919400 0.49067800 0.30127000 0.05361570 -0.13121237 -1.73026459 +C 4.28674178 4.40393459 5.63637961 6 0.45200100 0.46435800 0.59430900 2.48304978 8.93876542 -3.12355772 +C 4.03887002 4.23768145 6.87084470 6 0.42586500 0.44682800 0.72447300 -3.60808631 -5.53693865 7.09100379 +C 2.16174598 7.84605733 -1.61296838 6 0.22793800 0.82730100 -0.17007400 -3.43560895 1.42209134 -1.33266564 +C 2.32928893 6.97938817 1.63722825 6 0.24560400 0.73591800 0.17263200 4.53776126 3.45407212 4.68557277 +C 1.65962927 6.34896349 4.62228290 6 0.17499400 0.66944500 0.48738100 1.18282936 3.48273471 -3.44592772 +C 1.54213297 7.33123216 6.48524744 6 0.16260500 0.77301700 0.68381500 -0.14384451 4.26914748 6.11656807 +C 4.89125638 -2.52675365 -0.23695577 6 0.51574200 -0.26642500 -0.02498500 -0.03521404 -1.57260777 -1.51980371 +C 5.01817022 -2.06704903 2.44342792 6 0.52912400 -0.21795300 0.25763900 2.50409310 0.81726531 -0.44967943 +C 4.80298953 2.17671161 5.08382740 6 0.50643500 0.22951600 0.53604700 1.15591007 -4.36621544 -0.38781749 +C 3.32987105 0.43030446 5.99059457 6 0.35110700 0.04537200 0.63165800 -2.03251423 -0.76492774 -5.41769716 +C 3.77644044 2.94520321 -1.90670438 6 0.39819400 0.31054700 -0.20104600 -2.08635536 -3.06708896 -1.09568685 +C 3.35913843 2.94512734 3.43708678 6 0.35419300 0.31053900 0.36241200 0.90573541 6.00565022 -3.90840358 +C 4.47238005 3.37056656 4.95178277 6 0.47157500 0.35539800 0.52212400 -0.69931030 -3.93583576 -2.78915905 +C 3.17602288 1.69822883 7.74442763 6 0.33488500 0.17906400 0.81658500 2.70642483 6.57150165 -0.03266209 +C 3.45411042 4.64703593 -0.04199480 6 0.36420700 0.48999100 -0.00442800 -0.05902664 0.91932808 -3.78905588 +C 4.60181660 3.39843032 2.44750601 6 0.48522300 0.35833600 0.25806900 0.35775736 2.11281651 7.91261805 +C 6.13687457 4.98389532 3.99867716 6 0.64708200 0.52551000 0.42162700 -0.39854926 3.77271657 5.09958559 +C 2.40396533 6.38827435 5.86530249 6 0.25347800 0.67359000 0.61844700 -0.84087867 -0.50864011 -1.39380900 +C 4.38494778 5.79388857 -0.71858721 6 0.46235600 0.61091700 -0.07576900 -2.50822128 -0.15036794 4.70735179 +C 3.78928167 7.52367040 2.08289667 6 0.39954800 0.79330800 0.21962400 -2.23719022 -2.70782937 -1.50463500 +C 5.08037525 5.54151194 5.10457822 6 0.53568300 0.58430600 0.53823500 0.29580411 1.58494534 -0.98306157 +C 2.52650707 7.05704252 8.82801302 6 0.26639900 0.74410600 0.93084000 1.80592153 -1.11256221 3.00955743 +C 7.78798728 -0.02425039 -0.79710459 6 0.82117800 -0.00255700 -0.08404800 -2.74901448 -1.79162324 1.35531280 +C 6.69200640 -2.13476423 2.37736293 6 0.70561600 -0.22509300 0.25067300 -5.63359541 1.95556566 4.82464878 +C 8.74000224 0.08827634 5.59240266 6 0.92156000 0.00930800 0.58967200 -2.43820648 -4.96311097 -2.87076633 +C 7.26675098 -1.29884195 5.34098392 6 0.76621800 -0.13695200 0.56316200 -4.61248849 0.73798190 -0.26625877 +C 6.77109282 -0.73423568 -1.24319030 6 0.71395500 -0.07741900 -0.13108400 -4.83396246 -0.40921237 -1.77809920 +C 6.67083829 2.11544548 3.80716834 6 0.70338400 0.22305600 0.40143400 3.76186040 -1.37875173 -2.10033430 +C 8.30285987 1.99943816 3.21053487 6 0.87546700 0.21082400 0.33852400 -3.21314251 5.48986112 2.90638444 +C 5.76827249 1.46911627 4.45332685 6 0.60821600 0.15490600 0.46956600 0.75218665 1.20201788 -0.12807530 +C 9.28102199 3.84176569 -0.33890792 6 0.97860600 0.40508200 -0.03573500 0.88253269 -4.82713604 4.77891265 +C 8.16625347 4.81233119 3.16928930 6 0.86106300 0.50742000 0.33417500 -0.45623650 0.75150945 4.58176691 +C 7.29279383 5.76170962 4.30869705 6 0.76896400 0.60752400 0.45431600 -0.92963138 -3.87423325 -4.88046892 +C 8.10816445 5.55947449 8.30380826 6 0.85493800 0.58620000 0.87556700 -1.31063943 3.59242296 -2.07987561 +C 8.65571863 6.76836145 -0.97621792 6 0.91267300 0.71366700 -0.10293400 -1.02980192 3.80428271 -0.46111949 +C 6.20194375 7.85406176 3.79851901 6 0.65394300 0.82814500 0.40052200 3.04461361 -1.97218269 -2.15732377 +C 4.91373328 7.09918906 5.50261838 6 0.51811200 0.74855000 0.58020500 3.56832282 -1.54948585 -0.32866668 +C 6.03618378 8.00509320 6.33524026 6 0.63646500 0.84407000 0.66799800 2.61220252 -3.19849056 -2.02055402 +64 +energy=-9956.97111300 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=570.castep castep_run_time=18909.77000000 virNOTUSED="-104.85850953 -10.31118872 1.97592646 -10.31118872 -118.04686350 11.39714220 1.97592646 11.39714220 -67.15298902" cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="9.48392100 0.00000000 0.00000000 0.00000000 9.48392100 0.00000000 0.00000000 0.00000000 9.48392100" Properties=species:S:1:pos:R:3:Z:I:1:frac_pos:R:3:force:R:3 +C -0.88691732 0.90282186 -1.22444059 6 -0.09351800 0.09519500 -0.12910700 -3.40487384 -4.69399116 3.44293059 +C 0.89556666 0.34246439 1.14445320 6 0.09443000 0.03611000 0.12067300 1.61141465 -2.53437264 1.33428644 +C 0.85282263 0.51583046 3.67482023 6 0.08992300 0.05439000 0.38747900 -1.53246806 1.62424387 -0.74134428 +C 0.23228968 -1.20137569 6.18534689 6 0.02449300 -0.12667500 0.65219300 2.22888261 1.18251489 -3.90422300 +C -0.99969063 1.94170005 1.46927749 6 -0.10540900 0.20473600 0.15492300 1.53869397 -1.40408044 2.99129412 +C -0.10282467 1.19124687 2.30306589 6 -0.01084200 0.12560700 0.24283900 1.57470103 -0.33105581 -6.64991964 +C -0.56790667 0.66692829 4.07413123 6 -0.05988100 0.07032200 0.42958300 4.41238068 -1.95305903 2.30965635 +C 0.03016835 0.54402616 6.34902988 6 0.00318100 0.05736300 0.66945200 3.66251933 0.23367086 7.12603038 +C 2.05310767 3.48130082 2.44781898 6 0.21648300 0.36707400 0.25810200 5.07964255 0.02678258 -4.05423707 +C 0.40306664 5.57348224 3.16419643 6 0.04250000 0.58767700 0.33363800 3.47629318 -4.61828567 -2.49924738 +C -0.67506550 3.45262144 3.95568655 6 -0.07118000 0.36405000 0.41709400 -1.62945940 -0.26764595 -2.70464986 +C -1.04879837 4.49134789 8.14291354 6 -0.11058700 0.47357500 0.85860200 2.84882564 -0.65856587 5.02079914 +C -1.74611315 7.87426251 -0.94992850 6 -0.18411300 0.83027500 -0.10016200 1.50174529 3.85630142 -1.19820154 +C 1.46393805 6.66152508 3.11240474 6 0.15436000 0.70240200 0.32817700 0.35460302 -2.05360296 -4.51191378 +C 1.41316113 7.76767272 5.05648526 6 0.14900600 0.81903600 0.53316400 -1.27025604 0.99543590 1.92178989 +C -2.61084758 7.06109215 7.51875773 6 -0.27529200 0.74453300 0.79279000 0.87005796 1.02107107 3.12101449 +C 1.61394522 -0.76279177 -0.55028555 6 0.17017700 -0.08043000 -0.05802300 -1.44448419 4.22617995 8.16975220 +C 1.75968464 -0.78033702 0.78189238 6 0.18554400 -0.08228000 0.08244400 -3.69412256 4.32573915 2.33910533 +C 2.49695517 1.02433934 4.79399877 6 0.26328300 0.10800800 0.50548700 2.21671997 -2.17165762 0.23400592 +C 2.30942012 0.56311729 7.06700064 6 0.24350900 0.05937600 0.74515600 4.95352760 2.46373058 0.02265395 +C 2.93540632 3.53038959 1.06682731 6 0.30951400 0.37225000 0.11248800 2.42537501 -0.63334998 1.44347868 +C 4.61520790 2.72890343 1.33434975 6 0.48663500 0.28774000 0.14069600 -2.02974260 1.99680982 0.57084413 +C 2.27681440 1.93171348 3.84475312 6 0.24007100 0.20368300 0.40539700 1.65179695 -1.43229187 0.73343152 +C 0.32124886 0.99866637 7.77937588 6 0.03387300 0.10530100 0.82027000 -0.22772830 -0.38025398 -4.27816939 +C 3.49844775 4.86067074 -1.31486978 6 0.36888200 0.51251700 -0.13864200 1.86537640 -0.89854485 -3.39434609 +C 1.22041941 4.38807747 2.57143240 6 0.12868300 0.46268600 0.27113600 -4.42217208 5.36305279 2.15518108 +C 4.43819999 4.57429426 5.43801391 6 0.46797100 0.48232100 0.57339300 0.79747042 -3.70924600 2.15296694 +C 4.11630623 3.98431850 6.86021322 6 0.43403000 0.42011300 0.72335200 -0.47673780 1.09079216 0.47439439 +C 1.89055326 8.11182525 -1.53215589 6 0.19934300 0.85532400 -0.16155300 2.59787058 -7.90298204 -8.65556864 +C 2.53414163 6.73377359 1.62727013 6 0.26720400 0.71002000 0.17158200 1.23263510 3.42111421 3.34043798 +C 1.36274461 6.45094410 4.46715441 6 0.14369000 0.68019800 0.47102400 2.25816077 2.40182055 1.73702046 +C 1.33672073 7.42122509 6.72210837 6 0.14094600 0.78250600 0.70879000 0.96072954 1.47378071 2.60155984 +C 4.73749357 -2.47734242 -0.47249843 6 0.49952900 -0.26121500 -0.04982100 -3.33190457 -2.18822167 0.77289877 +C 5.07303470 -1.95352650 2.15124728 6 0.53490900 -0.20598300 0.22683100 5.37096174 -1.55604666 0.80816653 +C 4.75847201 1.68938982 4.77171156 6 0.50174100 0.17813200 0.50313700 0.21437212 2.57126013 -0.12912327 +C 3.36241987 -0.09280017 5.79457141 6 0.35453900 -0.00978500 0.61098900 -5.15668830 4.16628366 -1.01675876 +C 4.08845196 2.58842759 -2.05387587 6 0.43109300 0.27292800 -0.21656400 -4.88647458 0.67325705 -2.61539946 +C 3.40042194 3.17162234 3.44738632 6 0.35854600 0.33442100 0.36349800 0.97269581 -0.70772842 -0.81862289 +C 4.59259823 3.21981963 4.41590330 6 0.48425100 0.33950300 0.46562000 -3.25368186 0.11348308 2.50472315 +C 3.04417741 1.72407251 7.50646657 6 0.32098300 0.18178900 0.79149400 2.65523289 -0.80472356 -1.02066932 +C 3.36031444 4.34829242 -0.07324432 6 0.35431700 0.45849100 -0.00772300 -1.61438056 -1.47514062 4.15878462 +C 4.42486560 3.66562082 2.30400480 6 0.46656500 0.38650900 0.24293800 -2.15891059 -2.83661120 0.35891299 +C 6.23266217 5.15013898 3.99852542 6 0.65718200 0.54303900 0.42161100 -0.35706372 4.50869494 3.15565568 +C 2.36077555 6.51847910 6.13360262 6 0.24892400 0.68731900 0.64673700 -2.88638669 0.83059130 -2.05701616 +C 4.13563446 5.50345297 -0.15987994 6 0.43606800 0.58029300 -0.01685800 2.21159925 3.95101796 -2.87258538 +C 3.88889129 7.27219475 2.03081097 6 0.41005100 0.76679200 0.21413200 -7.00898527 -1.97617988 -1.93473212 +C 5.31694218 6.03709424 4.92360604 6 0.56062700 0.63656100 0.51915300 -2.23366267 -9.61735136 -1.60935180 +C 2.70497550 6.85231312 8.83437673 6 0.28521700 0.72251900 0.93151100 2.17825183 0.34516558 -0.58700775 +C 7.78270473 -0.15297565 -0.58162042 6 0.82062100 -0.01613000 -0.06132700 1.62333214 -1.27423953 -3.72440419 +C 6.43092354 -2.40411707 2.54161496 6 0.67808700 -0.25349400 0.26799200 -2.35926638 5.16089257 3.17596569 +C 8.77712230 -0.05992890 5.48198137 6 0.92547400 -0.00631900 0.57802900 -6.26434113 -3.31114946 -4.20328303 +C 7.47293142 -1.00010792 5.41671303 6 0.78795800 -0.10545300 0.57114700 -4.68819564 -1.03740041 -1.08394486 +C 5.90338043 -1.05995146 -1.29792201 6 0.62246200 -0.11176300 -0.13685500 0.01965784 -3.37587397 0.29609848 +C 6.84283868 2.34895859 3.92010287 6 0.72152000 0.24767800 0.41334200 0.58087208 -3.69804915 -1.06028484 +C 8.47529652 1.82371059 3.37568787 6 0.89364900 0.19229500 0.35593800 -3.12309344 4.01741996 2.92373857 +C 5.79617419 1.05391021 4.24996313 6 0.61115800 0.11112600 0.44812300 2.56542774 3.14146328 -0.57147105 +C 9.58950549 3.86756195 -0.48553882 6 1.01113300 0.40780200 -0.05119600 -5.59557465 2.65998364 -4.20665897 +C 8.70733961 4.77625436 3.35796242 6 0.91811600 0.50361600 0.35406900 -2.12019474 1.30670605 4.96257700 +C 7.47231497 5.62694310 4.10710683 6 0.78789300 0.59331400 0.43306000 0.77157895 -4.02523495 -3.02912507 +C 7.67040563 5.76999857 8.25848460 6 0.80878000 0.60839800 0.87078800 4.09581473 -0.60707806 -3.31630967 +C 8.84700932 6.67723045 -1.29726762 6 0.93284300 0.70405800 -0.13678600 -4.30605045 0.87532346 1.80014947 +C 6.38086740 7.97357813 3.72457287 6 0.67280900 0.84074700 0.39272500 2.27277363 -0.48951866 -1.42236156 +C 4.81529966 7.02755701 5.55814674 6 0.50773300 0.74099700 0.58606000 3.33571851 5.49364913 1.92291334 +C 5.99574434 7.97177618 5.85786710 6 0.63220100 0.84055700 0.61766300 2.48918857 -0.89469889 -0.21228726 +64 +energy=-9964.17769700 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=600.castep castep_run_time=18834.84000000 virNOTUSED="-61.83628441 -2.27209608 22.23204237 -2.27209608 -55.71752387 5.26863853 22.23204237 5.26863853 -50.42834492" cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="9.48392100 0.00000000 0.00000000 0.00000000 9.48392100 0.00000000 0.00000000 0.00000000 9.48392100" Properties=species:S:1:pos:R:3:Z:I:1:frac_pos:R:3:force:R:3 +C -0.92406584 0.62828131 -0.74116843 6 -0.09743500 0.06624700 -0.07815000 -2.26597295 -5.04128229 1.35358135 +C 0.95210031 0.29222806 1.50534484 6 0.10039100 0.03081300 0.15872600 -0.32613909 -0.02381534 0.36100431 +C 1.08044622 1.17630969 3.60998814 6 0.11392400 0.12403200 0.38064300 -1.16459095 -0.60208892 3.13529742 +C 0.28890869 -0.90354264 5.99212148 6 0.03046300 -0.09527100 0.63181900 2.36692654 -0.53035061 1.26662247 +C -0.97654038 1.89593065 2.03335266 6 -0.10296800 0.19991000 0.21440000 -5.43043994 2.52358525 0.30011370 +C 0.01967914 1.31783824 2.64336795 6 0.00207500 0.13895500 0.27872100 4.84356236 -6.03215031 -2.60541939 +C -0.31556799 1.01378374 4.26524173 6 -0.03327400 0.10689500 0.44973400 0.31227993 1.57693124 -1.85450268 +C -0.31636464 0.40006972 6.35497630 6 -0.03335800 0.04218400 0.67007900 3.26220545 -1.26597721 4.59498635 +C 1.95080461 3.59066939 2.13415726 6 0.20569600 0.37860600 0.22502900 1.57702017 2.14129777 4.52525866 +C 0.33958128 5.61760144 2.91298634 6 0.03580600 0.59232900 0.30715000 -0.67818586 -4.37643400 0.67125297 +C -0.96659174 3.92364038 3.92107972 6 -0.10191900 0.41371500 0.41344500 -1.04550876 -2.16935773 -1.79925192 +C -1.14358068 4.24624543 8.19166089 6 -0.12058100 0.44773100 0.86374200 5.22998156 2.27759779 3.11218277 +C -1.69310751 7.30460131 -1.18322347 6 -0.17852400 0.77020900 -0.12476100 2.08215591 3.45937103 4.36647370 +C 1.31369377 6.64542138 3.28454739 6 0.13851800 0.70070400 0.34632800 2.27157762 -0.99401483 0.00652743 +C 1.44554872 7.86558472 4.89059251 6 0.15242100 0.82936000 0.51567200 0.40464786 0.16536574 0.87931622 +C -2.84455985 7.01145331 7.70844563 6 -0.29993500 0.73929900 0.81279100 -3.68629292 1.59737186 -1.59563968 +C 1.79197739 -1.08754019 -0.54816115 6 0.18894900 -0.11467200 -0.05779900 -0.81019325 9.50535023 11.98893744 +C 1.76581125 -0.17856326 0.66439609 6 0.18619000 -0.01882800 0.07005500 -1.23525558 -3.60213432 -3.58949305 +C 2.22029023 0.88175807 4.75009770 6 0.23411100 0.09297400 0.50085800 0.04401624 -8.97021922 6.88224677 +C 2.32457542 0.33412802 7.27155933 6 0.24510700 0.03523100 0.76672500 5.25465019 3.44733768 -0.51671645 +C 2.92749673 3.16723129 1.11323213 6 0.30868000 0.33395800 0.11738100 2.08952794 4.68166580 -0.74902010 +C 4.65830283 2.94303140 1.22431730 6 0.49117900 0.31031800 0.12909400 -3.54468019 -0.35666342 -0.66903919 +C 2.37023102 1.68745510 3.86906041 6 0.24992100 0.17792800 0.40796000 2.17773224 7.41165145 -6.39164988 +C -0.03153404 0.97233900 7.86221793 6 -0.00332500 0.10252500 0.82900500 -0.32027640 -1.11906489 -4.81247409 +C 3.53299767 4.83064465 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0.22521900 -2.77500878 0.64348069 -1.21746621 +C 4.92156700 1.68414521 4.81012144 6 0.51893800 0.17757900 0.50718700 -0.06438640 2.36910992 -2.82130135 +C 2.98744460 -0.48779599 6.01856265 6 0.31500100 -0.05143400 0.63460700 -4.06102849 3.48082071 0.45986539 +C 3.91355897 2.61000351 -1.73275030 6 0.41265200 0.27520300 -0.18270400 -1.07432553 -0.53287298 -4.83124110 +C 3.15058701 2.90908844 3.59207301 6 0.33220300 0.30673900 0.37875400 -1.50687808 -1.69498092 -0.69924127 +C 4.06960740 2.83467760 4.57786970 6 0.42910600 0.29889300 0.48269800 3.68614952 1.99197360 1.92913150 +C 3.20935887 1.52720528 7.59576717 6 0.33840000 0.16103100 0.80091000 -1.15044813 -1.28391131 -0.11537415 +C 3.14070476 4.43368565 0.17495937 6 0.33116100 0.46749500 0.01844800 0.89596010 -1.17208179 -2.81859911 +C 4.61336802 3.55950523 2.36873256 6 0.48644100 0.37532000 0.24976300 -0.58127830 -0.14584101 0.67123741 +C 6.18253016 5.36961588 4.32010621 6 0.65189600 0.56618100 0.45551900 1.47211865 -0.48478332 -0.59920325 +C 2.16032340 6.40309771 6.06755659 6 0.22778800 0.67515300 0.63977300 -2.23847946 1.11999160 -4.10759593 +C 4.15445056 5.56009095 -0.40464097 6 0.43805200 0.58626500 -0.04266600 -0.40725429 -4.20795716 4.84675780 +C 3.87397308 7.12686315 1.74299294 6 0.40847800 0.75146800 0.18378400 -1.40203359 -2.50059483 1.61590404 +C 5.04565462 5.98263756 4.57677905 6 0.53202200 0.63081900 0.48258300 -2.60227799 -1.44203798 4.94935370 +C 2.89725251 6.59230194 8.80125888 6 0.30549100 0.69510300 0.92801900 1.01049719 0.85732827 -0.95542964 +C 7.93025558 -0.50264781 -0.16591171 6 0.83617900 -0.05300000 -0.01749400 0.69623328 2.14456725 -3.09297245 +C 6.25548048 -2.46331570 2.78060028 6 0.65958800 -0.25973600 0.29319100 -0.74851728 0.71244905 -1.09853783 +C 8.48660135 -0.03282385 5.14928542 6 0.89484100 -0.00346100 0.54294900 0.96902858 3.02998598 -1.11292699 +C 7.73304692 -1.03469578 5.67756827 6 0.81538500 -0.10910000 0.59865200 -4.35457814 -1.27926289 -0.59634321 +C 6.15859275 -1.10756075 -1.69207377 6 0.64937200 -0.11678300 -0.17841500 0.39905624 -0.29617313 -1.94881433 +C 7.11191649 1.84810323 3.28410165 6 0.74989200 0.19486700 0.34628100 0.32775353 0.45069949 0.57090729 +C 8.67635564 2.35473429 3.72741805 6 0.91484900 0.24828700 0.39302500 -7.11715275 2.28195471 1.91136613 +C 5.84928415 1.58280003 3.84722843 6 0.61675800 0.16689300 0.40565800 3.73072107 1.11327880 0.08312621 +C 9.71620119 3.97927306 -0.76152092 6 1.02449200 0.41958100 -0.08029600 -6.83898632 0.66295402 -2.53250689 +C 8.36154637 5.06888074 3.07393796 6 0.88165500 0.53447100 0.32412100 5.76363209 -0.16923536 1.98533113 +C 7.42673524 5.27283246 4.08139592 6 0.78308700 0.55597600 0.43034900 -0.00084540 -1.70709057 -0.08822626 +C 7.96390453 5.63505186 8.10763335 6 0.83972700 0.59416900 0.85488200 3.76624834 -2.04254564 -1.88448852 +C 8.85063218 6.76727080 -1.70951470 6 0.93322500 0.71355200 -0.18025400 2.01830180 -3.12559397 -0.20406225 +C 6.44473213 7.98966286 3.58322452 6 0.67954300 0.84244300 0.37782100 1.69391047 1.11452728 0.66940803 +C 4.88659030 6.63340525 5.79723639 6 0.51525000 0.69943700 0.61127000 -0.15758455 0.77421036 -0.49291247 +C 6.50779072 8.00563378 6.31132181 6 0.68619200 0.84412700 0.66547600 1.45490436 -0.03142618 1.16330379 +64 +energy=-9963.66758400 config_type=bulk_amo detailed_ct=step0 task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=0.00000001 max_scf_cycles=200 fix_occupancy=F smearing_width="0.1 eV" mixing_scheme=Pulay calculate_stress=T finite_basis_corr=automatic popn_calculate=F pdos_calculate_weights=F write_checkpoint=none mix_charge_amp=0.15000000 mix_history_length=20 nextra_bands=24 kpoints_mp_grid="4 4 4" castep_file_name=630.castep castep_run_time=18050.35000000 virNOTUSED="-84.18586717 -4.48269867 27.68388354 -4.48269867 -62.43063083 10.43210459 27.68388354 10.43210459 -60.31152307" cutoff=-1.00000000 nneightol=1.20000000 pbc="T T T" Lattice="9.48392100 0.00000000 0.00000000 0.00000000 9.48392100 0.00000000 0.00000000 0.00000000 9.48392100" Properties=species:S:1:pos:R:3:Z:I:1:frac_pos:R:3:force:R:3 +C -0.75781271 0.50157613 -0.64473592 6 -0.07990500 0.05288700 -0.06798200 -0.62747679 -4.08992089 1.31915323 +C 1.03276106 0.25171275 1.53915502 6 0.10889600 0.02654100 0.16229100 1.41542121 0.10126956 -2.34621001 +C 0.94963449 1.51455373 3.77995897 6 0.10013100 0.15969700 0.39856500 0.19697848 -1.48629130 1.45566196 +C 0.02443058 -0.81694495 6.09455731 6 0.00257600 -0.08614000 0.64262000 6.18671436 -0.16212786 0.17618040 +C -0.88408163 1.94301831 2.50603129 6 -0.09321900 0.20487500 0.26424000 -1.60833210 -3.53144474 -7.35367009 +C 0.37356216 1.54716894 2.57863070 6 0.03938900 0.16313600 0.27189500 2.78134115 -5.51108285 -8.13958190 +C -0.47514444 0.75587799 3.90495705 6 -0.05010000 0.07970100 0.41174500 2.92776755 0.93334132 1.73677211 +C -0.41713130 0.61599964 6.15772971 6 -0.04398300 0.06495200 0.64928100 3.03778398 -1.19195725 4.68095855 +C 2.21449555 3.50224131 2.32758183 6 0.23350000 0.36928200 0.24542400 0.04216586 2.24614872 4.02587653 +C 0.29421968 5.56511742 2.98582285 6 0.03102300 0.58679500 0.31483000 3.09836303 -1.60590498 -0.81848574 +C -0.73763092 3.97230238 4.02620898 6 -0.07777700 0.41884600 0.42453000 -4.49229254 -1.58281823 -2.05801458 +C -1.05707783 4.09847646 8.50850921 6 -0.11146000 0.43215000 0.89715100 3.75917683 2.65862418 -2.02528256 +C -1.29217475 7.35871656 -0.85179836 6 -0.13624900 0.77591500 -0.08981500 0.00356332 2.28433870 0.25794670 +C 1.26234782 6.67916517 3.31600556 6 0.13310400 0.70426200 0.34964500 4.22698287 -1.74699251 -4.83472156 +C 1.36944974 7.74424744 5.33761713 6 0.14439700 0.81656600 0.56280700 -4.69888833 10.38703091 10.61649091 +C -2.65029121 6.84343617 7.57191511 6 -0.27945100 0.72158300 0.79839500 0.65891619 1.04333557 1.82224317 +C 1.68256139 -0.93939186 -0.51820144 6 0.17741200 -0.09905100 -0.05464000 4.56081199 1.19650826 -2.37219603 +C 1.92778714 -0.39016851 0.66289763 6 0.20326900 -0.04114000 0.06989700 -4.73076846 3.00280118 3.16430820 +C 2.18574979 0.76705953 4.89211942 6 0.23046900 0.08088000 0.51583300 4.94542722 -4.78836871 4.79678931 +C 2.33072101 0.53063486 7.52119510 6 0.24575500 0.05595100 0.79304700 2.77732624 0.36566661 -0.84485772 +C 3.05242843 3.41957946 1.10364389 6 0.32185300 0.36056600 0.11637000 2.27319605 2.84382217 0.90003603 +C 4.66787211 3.08039651 1.58217409 6 0.49218800 0.32480200 0.16682700 -2.24603471 0.33299116 -3.89369341 +C 2.37629125 1.32484686 3.74060070 6 0.25056000 0.13969400 0.39441500 0.24884767 2.54869197 0.75436640 +C -0.08768833 1.01848776 7.84747043 6 -0.00924600 0.10739100 0.82745000 -1.80279839 -1.13103569 -2.55100555 +C 3.42191250 5.01884357 -0.97380901 6 0.36081200 0.52919500 -0.10268000 2.77659560 0.45586342 0.00467352 +C 1.31562849 4.44489564 2.97369291 6 0.13872200 0.46867700 0.31355100 0.50004487 -0.60686768 -2.88920314 +C 4.10109402 4.29717409 5.79011396 6 0.43242600 0.45310100 0.61051900 -0.45930711 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2.60531845 -1.96627289 6 0.41758900 0.27470900 -0.20732700 -1.57054791 -0.50635761 1.15994795 +C 3.31981809 2.85786579 3.38949646 6 0.35004700 0.30133800 0.35739400 -2.29784989 -0.01536843 1.22878276 +C 4.06329111 3.08981404 4.70353165 6 0.42844000 0.32579500 0.49594800 1.04516130 -0.13571545 0.29300472 +C 3.27961575 1.49541518 7.92795099 6 0.34580800 0.15767900 0.83593600 0.60971521 2.91977725 -3.08892040 +C 3.20131650 4.45733855 0.25165584 6 0.33755200 0.46998900 0.02653500 -1.36145717 -2.07249939 -0.96407447 +C 4.64230346 3.25794499 2.82889241 6 0.48949200 0.34352300 0.29828300 -1.82408592 -0.88629397 1.83312125 +C 6.33676717 5.60172536 4.54334823 6 0.66815900 0.59065500 0.47905800 6.16905338 -3.13433632 -4.06656436 +C 2.19879966 5.90489786 5.88750435 6 0.23184500 0.62262200 0.62078800 -0.63248713 1.20474351 -2.85606527 +C 4.03040088 6.37146884 -0.48024679 6 0.42497200 0.67181800 -0.05063800 -0.02232792 -1.16470650 -0.70383813 +C 3.88808516 7.14960559 1.50929964 6 0.40996600 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