diff --git a/src/metatrain/experimental/alchemical_model/tests/__init__.py b/src/metatrain/experimental/alchemical_model/tests/__init__.py index e8e416734..4fcc1d3f5 100644 --- a/src/metatrain/experimental/alchemical_model/tests/__init__.py +++ b/src/metatrain/experimental/alchemical_model/tests/__init__.py @@ -4,8 +4,8 @@ DATASET_PATH = str(Path(__file__).parents[5] / "tests/resources/qm9_reduced_100.xyz") -ALCHEMICAL_DATASET_PATH = str( - Path(__file__).parents[5] / "tests/resources/alchemical_reduced_10.xyz" +QM9_DATASET_PATH = str( + Path(__file__).parents[5] / "tests/resources/qm9_reduced_100.xyz" ) DEFAULT_HYPERS = get_default_hypers("experimental.alchemical_model") diff --git a/src/metatrain/experimental/alchemical_model/tests/test_torch_alchemical_compatibility.py b/src/metatrain/experimental/alchemical_model/tests/test_torch_alchemical_compatibility.py index c6c186fce..03b7ef1df 100644 --- a/src/metatrain/experimental/alchemical_model/tests/test_torch_alchemical_compatibility.py +++ b/src/metatrain/experimental/alchemical_model/tests/test_torch_alchemical_compatibility.py @@ -17,14 +17,14 @@ from metatrain.utils.data import DatasetInfo, TargetInfo, TargetInfoDict, read_systems from metatrain.utils.neighbor_lists import get_system_with_neighbor_lists -from . import ALCHEMICAL_DATASET_PATH, MODEL_HYPERS +from . import MODEL_HYPERS, QM9_DATASET_PATH random.seed(0) np.random.seed(0) torch.manual_seed(0) -systems = read_systems(ALCHEMICAL_DATASET_PATH) +systems = read_systems(QM9_DATASET_PATH) systems = [system.to(torch.float32) for system in systems] nl_options = NeighborListOptions( cutoff=5.0, @@ -32,7 +32,7 @@ ) systems = [get_system_with_neighbor_lists(system, [nl_options]) for system in systems] -frames = read(ALCHEMICAL_DATASET_PATH, ":") +frames = read(QM9_DATASET_PATH, ":") dataset = AtomisticDataset( frames, target_properties=["energies", "forces"], diff --git a/src/metatrain/experimental/pet/tests/__init__.py b/src/metatrain/experimental/pet/tests/__init__.py index 6a424cce2..91fe7567d 100644 --- a/src/metatrain/experimental/pet/tests/__init__.py +++ b/src/metatrain/experimental/pet/tests/__init__.py @@ -1,5 +1,3 @@ from pathlib import Path -DATASET_PATH = str( - Path(__file__).parents[5] / "tests/resources/alchemical_reduced_10.xyz" -) +DATASET_PATH = str(Path(__file__).parents[5] / "tests/resources/carbon_reduced_100.xyz") diff --git a/src/metatrain/utils/composition.py b/src/metatrain/utils/composition.py index c3780c281..be2cca5a3 100644 --- a/src/metatrain/utils/composition.py +++ b/src/metatrain/utils/composition.py @@ -29,15 +29,20 @@ def calculate_composition_weights( ) targets = targets.squeeze(dim=(1, 2)) # remove component and property dimensions - structure_list = [sample["system"] for dataset in datasets for sample in dataset] - - dtype = structure_list[0].positions.dtype + total_num_structures = sum([len(dataset) for dataset in datasets]) + dtype = datasets[0][0]["system"].positions.dtype composition_features = torch.empty( - (len(structure_list), len(atomic_types)), dtype=dtype + (total_num_structures, len(atomic_types)), dtype=dtype ) - for i, structure in enumerate(structure_list): - for j, s in enumerate(atomic_types): - composition_features[i, j] = torch.sum(structure.types == s) + structure_index = 0 + for dataset in datasets: + for sample in dataset: + structure = sample["system"] + for j, s in enumerate(atomic_types): + composition_features[structure_index, j] = torch.sum( + structure.types == s + ) + structure_index += 1 regularizer = 1e-20 while regularizer: diff --git a/src/metatrain/utils/data/dataset.py b/src/metatrain/utils/data/dataset.py index f5744a1a5..a4225c02c 100644 --- a/src/metatrain/utils/data/dataset.py +++ b/src/metatrain/utils/data/dataset.py @@ -381,13 +381,13 @@ def get_atomic_types(datasets: Union[Dataset, List[Dataset]]) -> List[int]: if not isinstance(datasets, list): datasets = [datasets] - types = [] + types = set() for dataset in datasets: for index in range(len(dataset)): system = dataset[index]["system"] - types += system.types.tolist() + types.update(set(system.types.tolist())) - return sorted(set(types)) + return sorted(types) def get_all_targets(datasets: Union[Dataset, List[Dataset]]) -> List[str]: diff --git a/src/metatrain/utils/logging.py b/src/metatrain/utils/logging.py index 83b0382b3..dbaf0356b 100644 --- a/src/metatrain/utils/logging.py +++ b/src/metatrain/utils/logging.py @@ -72,7 +72,7 @@ def __init__( for name, metrics_dict in zip(names, initial_metrics): for key, value in metrics_dict.items(): target_name = key.split(" ", 1)[0] - if "loss" in key: + if key == "loss": # losses will be printed in scientific notation continue unit = self._get_units(target_name) @@ -110,7 +110,8 @@ def log( logging_string = f"Epoch {epoch:4}" for name, metrics_dict in zip(self.names, metrics): - for key, value in metrics_dict.items(): + for key in _sort_metric_names(metrics_dict.keys()): + value = metrics_dict[key] new_key = key if key != "loss": # special case: not a metric associated with a target @@ -122,7 +123,7 @@ def log( logging_string += f", {new_key}: " else: logging_string += f", {name} {new_key}: " - if "loss" in key: # print losses with scientific notation + if key == "loss": # print losses with scientific notation logging_string += f"{value:.3e}" else: unit = self._get_units(target_name) @@ -264,3 +265,15 @@ def get_cli_input(argv: Optional[List[str]] = None) -> str: # Add additional quotes for connected arguments. arguments = [f'"{arg}"' if " " in arg else arg for arg in argv[1:]] return f"{program_name} {' '.join(arguments)}" + + +def _sort_metric_names(name_list): + name_list = list(name_list) + sorted_name_list = [] + if "loss" in name_list: + # loss goes first + loss_index = name_list.index("loss") + sorted_name_list.append(name_list.pop(loss_index)) + # then alphabetical order + sorted_name_list.extend(sorted(name_list)) + return sorted_name_list diff --git a/tests/cli/__init__.py b/tests/cli/__init__.py index ffb6ea29d..91f8768b2 100644 --- a/tests/cli/__init__.py +++ b/tests/cli/__init__.py @@ -7,6 +7,7 @@ DATASET_PATH_QM9 = RESOURCES_PATH / "qm9_reduced_100.xyz" DATASET_PATH_ETHANOL = RESOURCES_PATH / "ethanol_reduced_100.xyz" +DATASET_PATH_CARBON = RESOURCES_PATH / "carbon_reduced_100.xyz" EVAL_OPTIONS_PATH = RESOURCES_PATH / "eval.yaml" MODEL_PATH = RESOURCES_PATH / "model-32-bit.pt" MODEL_PATH_64_BIT = RESOURCES_PATH / "model-64-bit.ckpt" diff --git a/tests/cli/test_train_model.py b/tests/cli/test_train_model.py index 294a49936..854559339 100644 --- a/tests/cli/test_train_model.py +++ b/tests/cli/test_train_model.py @@ -16,6 +16,7 @@ from metatrain.utils.errors import ArchitectureError from . import ( + DATASET_PATH_CARBON, DATASET_PATH_ETHANOL, DATASET_PATH_QM9, MODEL_PATH_64_BIT, @@ -510,3 +511,43 @@ def test_train_issue_290(monkeypatch, tmp_path): options["test_set"] = 0.85 train_model(options) + + +def test_train_log_order(caplog, monkeypatch, tmp_path, options): + """Tests that the log is always printed in the same order for forces + and virials.""" + + monkeypatch.chdir(tmp_path) + shutil.copy(DATASET_PATH_CARBON, "carbon_reduced_100.xyz") + + options["architecture"]["training"]["num_epochs"] = 5 + options["architecture"]["training"]["log_interval"] = 1 + + options["training_set"]["systems"]["read_from"] = str(DATASET_PATH_CARBON) + options["training_set"]["targets"]["energy"]["read_from"] = str(DATASET_PATH_CARBON) + options["training_set"]["targets"]["energy"]["key"] = "energy" + options["training_set"]["targets"]["energy"]["forces"] = { + "key": "force", + } + options["training_set"]["targets"]["energy"]["virial"] = True + + caplog.set_level(logging.INFO) + train_model(options) + log_test = caplog.text + + # find all the lines that have "Epoch" in them; these are the lines that + # contain the training metrics + epoch_lines = [line for line in log_test.split("\n") if "Epoch" in line] + + # check that "training forces RMSE" comes before "training virial RMSE" + # in every line + for line in epoch_lines: + force_index = line.index("training forces RMSE") + virial_index = line.index("training virial RMSE") + assert force_index < virial_index + + # same for validation + for line in epoch_lines: + force_index = line.index("validation forces RMSE") + virial_index = line.index("validation virial RMSE") + assert force_index < virial_index diff --git a/tests/resources/alchemical_reduced_10.xyz b/tests/resources/alchemical_reduced_10.xyz deleted file mode 100644 index e2b26a3da..000000000 --- a/tests/resources/alchemical_reduced_10.xyz +++ /dev/null @@ -1,428 +0,0 @@ -36 -Lattice="10.17896035 0.0 0.0 0.0 10.17896035 0.0 0.0 0.0 6.785973567" Properties=species:S:1:pos:R:3:forces:R:3 class=3 scale=1.0936659901056818 fps_idx=-1 name=654 energy=-295.5983349 stress="0.23889555934780998 -0.00207471508249835 0.006845643518704877 -0.00207471508249835 0.2384006576062004 0.0015937943213307935 0.006845643518704877 0.0015937943213307935 0.23851844112491494" free_energy=-295.63442729 pbc="T T T" -Ru 8.48247000 1.69649000 5.08948000 -0.12982700 0.36181500 0.24203200 -Ru 3.39299000 6.78597000 3.39299000 -0.38140600 0.11691800 -0.11230400 -Ru 8.48247000 8.48247000 5.08948000 -0.13502500 0.17453200 0.10926100 -Ru 1.69649000 1.69649000 5.08948000 0.38167900 0.10245300 -0.17445700 -Ru 1.69649000 8.48247000 5.08948000 0.57463300 0.09994000 0.02340500 -Ru 8.48247000 5.08948000 5.08948000 -0.04747600 -0.50482100 -0.10396300 -Ru 5.08948000 5.08948000 5.08948000 -0.12825700 -0.18877800 0.12089700 -Ru 0.00000000 3.39299000 0.00000000 -0.17462300 -0.43186100 -0.22794400 -Ru 1.69649000 5.08948000 5.08948000 0.14677400 -0.20374700 -0.33646500 -Ru 1.69649000 1.69649000 1.69649000 -0.01867200 0.09525000 0.29862700 -Ru 5.08948000 1.69649000 1.69649000 0.17631100 -0.02017200 0.17527900 -Ru 0.00000000 6.78597000 3.39299000 -0.03016500 -0.46664600 0.00804200 -Ru 6.78597000 0.00000000 3.39299000 -0.32422200 0.05867500 0.06183000 -Ag 6.78597000 6.78597000 3.39299000 -0.25876600 -0.06087900 0.32704800 -Ag 0.00000000 0.00000000 3.39299000 0.16669900 0.14996000 0.13023000 -Ag 0.00000000 6.78597000 0.00000000 0.44722300 -0.04459100 -0.21752100 -Ag 3.39299000 3.39299000 0.00000000 -0.19921000 0.16848600 0.19999100 -Hf 8.48247000 5.08948000 1.69649000 -0.12812600 -1.30571600 0.08735800 -Hf 3.39299000 0.00000000 0.00000000 -1.00006500 -1.79502600 0.98678900 -Hf 5.08948000 1.69649000 5.08948000 1.45855000 0.79074400 -1.38070300 -Hf 8.48247000 8.48247000 1.69649000 -0.34849900 1.03554700 -0.50399400 -Ir 6.78597000 6.78597000 0.00000000 0.07768500 0.16412800 0.18465300 -Ir 3.39299000 6.78597000 0.00000000 0.28476700 0.14304000 0.04170600 -Ir 8.48247000 1.69649000 1.69649000 -0.32584700 0.18326200 -0.15463400 -Ir 5.08948000 5.08948000 1.69649000 -0.03131100 -0.16695400 -0.07494500 -Ir 6.78597000 3.39299000 3.39299000 0.06062700 -0.13454200 0.13316800 -Ir 6.78597000 0.00000000 0.00000000 0.07864400 0.17272300 -0.15694000 -Ir 0.00000000 0.00000000 0.00000000 -0.42713800 0.36124800 -0.14929400 -Ir 1.69649000 8.48247000 1.69649000 0.37986100 0.01566900 -0.17221400 -Ir 1.69649000 5.08948000 1.69649000 -0.07261900 0.07827600 0.17032800 -Ir 3.39299000 3.39299000 3.39299000 -0.08279200 0.14605800 0.16004900 -Ir 5.08948000 8.48247000 1.69649000 -0.21679000 0.27509300 -0.05191800 -Ir 6.78597000 3.39299000 0.00000000 0.33245300 -0.14503600 -0.11472300 -Ir 0.00000000 3.39299000 3.39299000 -0.08648300 0.51844200 -0.08246900 -Ir 3.39299000 0.00000000 3.39299000 0.35128200 -0.24542700 0.38977100 -Ir 5.08948000 8.48247000 5.08948000 -0.36987100 0.50193500 0.16402600 -36 -Lattice="8.470538482 0.0 0.0 0.0 8.470538482 0.0 0.0 0.0 5.647025655" Properties=species:S:1:pos:R:3:forces:R:3 class=3 scale=0.9140462950723837 fps_idx=-1 name=4599 energy=-232.43740238 stress="-0.5551028322682163 0.010617643385350291 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8.15295000 6.17183000 -1.71006100 0.54362400 0.62271600 -Y 8.18034000 6.01042000 10.24525000 -0.82788100 0.54755700 -1.75278900 -Y 4.08030000 4.04863000 8.25740000 0.23046200 0.36816300 -2.14277800 -Y 0.14204000 0.03016000 0.00589000 -1.68623800 -0.63646700 -0.31242200 -Y 4.11090000 1.97359000 10.33084000 2.67378300 -0.54574300 -0.75713700 -Y 6.07663000 8.12095000 2.03710000 1.73136400 0.59029600 0.62307300 -Y 1.98000000 1.94504000 8.14578000 -0.37478700 1.88758200 -0.01435500 -Y 4.05783000 6.05414000 2.07640000 1.11750500 -0.80977800 0.40469400 -Y 2.10470000 4.13135000 1.92365000 -2.93525800 -1.29050100 1.42612600 -Y 8.07673000 1.89777000 2.04405000 -1.30710000 4.02333600 0.74248800 -Zr 6.16898000 4.19227000 6.07591000 -0.26121400 -1.33786700 0.16652700 -Zr 4.05257000 6.08972000 6.08519000 -0.16383100 -0.66216100 0.95210400 -Zr 4.06046000 2.10598000 6.07524000 0.20631100 0.59743600 -1.60142200 -Zr 2.14282000 4.23976000 10.19569000 -1.67981400 -1.10494700 -0.14605900 -Zr 6.06226000 4.06691000 10.33828000 1.80157600 -1.30937400 -0.91261900 -Zr 4.00108000 8.16450000 8.17074000 2.86559000 -0.83650700 0.47508000 -Zr 2.12539000 6.09336000 12.23264000 -1.16917500 0.23664600 0.64279600 -Zr 4.09772000 8.10282000 3.93642000 0.20825100 1.96857300 2.32380800 -Zr 2.14156000 2.10078000 0.02299000 -1.43235800 1.14352300 -0.20156600 -Zr 4.05712000 6.16297000 10.10970000 1.53670700 1.89256300 -0.53250200 -Zr 8.04705000 2.07642000 10.17236000 -1.40950600 0.17752400 0.86417600 -Zr 0.04437000 8.17222000 4.16041000 -0.41756300 -0.22497900 -1.08483300 -Zr 2.05366000 8.10143000 6.27713000 0.33325000 -0.31444200 -0.71270200 -36 -Lattice="9.883640051 0.0 0.0 0.0 9.883640051 0.0 0.0 0.0 6.589093367" Properties=species:S:1:pos:R:3:forces:R:3 name=527 energy=-171.17145311 stress="0.13263293649478775 0.0015481251990567058 -0.001552544187517831 0.0015481251990567058 0.13087043418178432 -0.0017256149940694482 -0.001552544187517831 -0.0017256149940694482 0.1296045812329457" free_energy=-171.2460493 pbc="T T T" -Ti 4.89143000 8.23478000 5.05098000 0.57862800 0.42604200 0.34052700 -Ti 9.87294000 0.03866000 0.03729000 0.43869700 0.36324800 0.59601000 -Ti 4.85292000 1.64484000 4.97127000 1.13751700 0.13176000 0.13112400 -Co 5.07027000 4.94643000 5.12986000 -0.16756400 -0.59735600 -0.88502600 -Co 8.14137000 1.52126000 1.76087000 0.81293800 0.04966400 0.07060300 -Co 9.84968000 6.74687000 3.37568000 0.52191800 0.37189500 -0.41762100 -Co 8.17908000 1.48837000 4.84918000 0.55991000 0.19618300 0.23507900 -Co 1.75338000 1.53479000 5.00266000 -1.03709800 0.21075500 -0.01777500 -Co 6.61490000 9.85740000 6.51423000 -0.31378800 0.36901600 -0.49094000 -Co 9.85835000 3.21962000 0.00376000 0.09747500 -0.88558100 0.00827300 -Co 0.06086000 6.54001000 0.03242000 0.10241300 1.07896300 0.19957300 -Co 1.56560000 8.38701000 1.67967000 -1.32177700 0.13335200 0.01444700 -Co 6.54694000 3.34589000 3.18848000 -0.39547400 -0.84240900 0.39284300 -Co 8.20098000 8.23716000 1.52705000 0.94468700 0.31992800 -0.34519200 -Co 9.88332000 3.48283000 3.33143000 -0.26977300 -1.06895500 -0.15108700 -Co 0.07841000 0.19616000 3.10368000 0.21241700 0.21671900 -0.31093700 -Co 4.85281000 1.66007000 1.56779000 0.40990000 -0.07217200 0.10313100 -Co 1.72314000 1.55411000 1.62807000 -1.10408100 -0.27142400 0.00568200 -Co 1.56151000 8.23161000 4.95778000 -0.70074600 -0.08723900 0.03510500 -Ag 3.40556000 6.56819000 3.24242000 -0.02857600 0.58145100 1.01078900 -Ag 8.21158000 4.91596000 4.93151000 0.56608500 -0.48261500 0.03282700 -Ag 6.70010000 6.50587000 3.31648000 -0.66927000 0.54460200 0.43538200 -Ag 6.66474000 3.09976000 0.04300000 0.09615600 -0.21960600 0.02482200 -Ag 3.20348000 3.16919000 6.57527000 -0.13323000 0.28096100 0.08876500 -Ag 1.85178000 4.99397000 1.89072000 -1.70297600 -0.22670900 -0.85133600 -Ag 6.69395000 0.06959000 3.29218000 -0.47879000 -0.20103000 -0.13586100 -Ag 8.34931000 8.28672000 4.89456000 0.07447700 0.05393400 0.26185400 -Ag 4.99244000 8.21976000 1.73138000 0.22351000 0.50653600 -0.35627500 -Ag 3.20156000 0.07012000 3.40094000 -0.13686800 -0.30965700 -0.42992700 -Ag 4.91896000 4.96943000 1.54659000 0.44820000 -1.06410400 0.52220200 -Ag 3.35163000 6.45008000 0.04342000 -0.74554400 0.78062500 -0.65683400 -Ag 6.52382000 6.43099000 6.51782000 0.29525100 1.27218200 -0.15934500 -Ag 1.49305000 4.99444000 4.93981000 -0.17346600 0.03636500 0.03964300 -Ag 8.04772000 5.07815000 1.60302000 1.49569600 -0.80272000 0.04549400 -Ag 3.18478000 0.00575000 6.53131000 0.00262300 -0.28013000 0.42936900 -Ag 3.28501000 3.32146000 3.36929000 0.36052400 -0.51247600 0.18461300 -48 -Lattice="7.17941738 0.0 0.0 0.0 7.17941738 0.0 0.0 0.0 10.76912607" Properties=species:S:1:pos:R:3:forces:R:3 name=712 energy=-297.34150755 stress="-0.19552168339816534 -0.020412056683033083 -0.008598065794469993 -0.020412056683033083 -0.20278676257163872 -0.007518478202475092 -0.008598065794469993 -0.007518478202475092 -0.19521058785880394" free_energy=-297.34652158 pbc="T T T" -V 7.11718000 7.11129000 7.18645000 1.79158300 0.33415000 1.92658200 -V 1.84239000 1.74629000 3.62451000 -1.57853500 1.32765800 0.59399900 -Co 7.00040000 1.72838000 1.66946000 2.39490300 0.11479600 2.90189300 -Ni 5.30558000 7.15008000 8.94637000 0.80961600 -0.05160300 -0.96203300 -Ni 5.32352000 3.59696000 8.98374000 -0.39508900 0.50432400 -0.45463700 -Ni 3.57677000 1.77579000 8.95092000 -0.52971800 0.53371300 -0.76224800 -Ni 3.61419000 3.62694000 7.19572000 -0.45087100 -0.58329600 0.43082400 -Ni 7.03560000 7.14007000 3.72586000 0.97577400 0.52731200 -1.42999400 -Ni 3.62360000 5.36291000 8.86829000 0.38819100 0.52322800 0.72481000 -Ni 1.80336000 3.75544000 8.97631000 1.05306300 -1.75691700 0.18744200 -Ni 0.14380000 5.39523000 8.91598000 -2.34231200 0.30886000 0.52227100 -Ni 3.57701000 5.29785000 5.44087000 0.22962200 0.49758200 0.19986700 -Ni 1.81301000 7.10648000 8.96311000 0.06175500 1.32211000 -0.20679200 -Ni 5.40925000 1.85474000 3.66549000 0.49396800 -0.75501800 -0.77806000 -Ni 0.00978000 3.52374000 3.68158000 -0.21729000 0.49814500 -1.65871100 -Ni 3.52386000 0.10375000 7.08630000 0.49194400 -0.76310600 1.05212200 -Zn 5.35152000 5.38908000 0.07003000 0.65874800 0.08725900 -3.03859000 -Zn 1.71810000 1.78022000 10.76614000 1.45147700 0.15531600 -0.03485700 -Zn 5.43885000 5.36625000 7.14949000 -1.53760900 0.09137600 1.34935700 -Zn 5.40297000 0.04311000 5.41880000 -1.34142400 -0.91455200 -0.38931700 -Zn 5.38307000 1.88036000 7.08385000 -1.95693800 -2.01589500 3.46932300 -Zn 0.08957000 0.04350000 0.01047000 -0.46440400 -0.70785500 -1.08040500 -Zn 1.72689000 1.83419000 7.04878000 3.14855900 -1.93362600 4.37125200 -Zn 1.83785000 0.07951000 2.00092000 -2.26467200 -0.39580300 -2.50355000 -Zn 1.74631000 3.64878000 1.82096000 -1.12646900 -1.39356600 0.39805900 -Zn 0.03932000 1.84746000 8.99739000 -0.03015200 -1.19657000 -0.63139300 -Zn 7.12077000 5.36361000 5.38609000 0.66458300 -0.46866600 -0.14865200 -Zn 3.64047000 1.74866000 5.43851000 -0.63977700 0.53187900 -0.17942500 -Zn 1.77344000 7.07163000 5.35802000 0.54077300 0.27867600 0.69147200 -Ru 7.15192000 3.49530000 7.23537000 0.57050400 4.24848300 1.90585800 -Ru 3.51936000 5.44304000 1.76501000 0.41417900 0.01168600 1.18428900 -Ru 5.37670000 5.33852000 3.56367000 0.02034200 0.46416400 1.02338100 -Ru 3.58858000 3.61462000 0.12729000 -2.76913000 0.45009300 -4.69317100 -Ru 3.62656000 0.04205000 10.72898000 -2.27418300 -0.89703100 -1.11254400 -Ru 3.65283000 0.07619000 3.54955000 0.20058700 -1.08409600 2.16137000 -Ru 1.85735000 5.39837000 3.64583000 -1.19351700 -1.49949000 -0.21424300 -Ru 5.34272000 3.54244000 5.44358000 -0.07257600 1.74005600 -1.58712900 -Ru 3.58709000 1.90088000 1.89881000 -0.88839900 -2.63735200 -1.45169500 -Ru 0.01587000 5.39409000 1.77150000 0.82901100 1.60199700 1.76215500 -Ru 1.85439000 5.42581000 7.30256000 -0.90550100 -0.11805500 -2.15382400 -Ru 1.68721000 3.43545000 5.38194000 3.99508700 5.03680400 -1.33306000 -Ru 1.82443000 5.40731000 10.73790000 0.27205500 0.28496700 -0.63418800 -Ru 5.31221000 0.01647000 1.67253000 1.42779700 -0.19844200 3.09981000 -Ru 3.58128000 3.55006000 3.55187000 -1.21577400 1.54090900 3.07020300 -Pt 5.31998000 3.59215000 1.78596000 3.88356500 0.53526800 2.02880600 -Pt 7.17476000 3.57228000 10.75546000 1.10117300 1.11831900 -1.20907700 -Pt 0.03858000 1.80205000 5.48368000 -2.88233000 -4.56367800 -3.73236800 -Pt 5.37761000 1.80432000 10.72731000 -0.79219000 -0.73450900 -2.67517700 -36 -Lattice="10.17896035 0.0 0.0 0.0 10.17896035 0.0 0.0 0.0 6.785973567" Properties=species:S:1:pos:R:3:forces:R:3 class=3 scale=1.0936659901056818 fps_idx=-1 name=654 energy=-295.5983349 stress="0.23889555934780998 -0.00207471508249835 0.006845643518704877 -0.00207471508249835 0.2384006576062004 0.0015937943213307935 0.006845643518704877 0.0015937943213307935 0.23851844112491494" free_energy=-295.63442729 pbc="T T T" -Ru 8.48247000 1.69649000 5.08948000 -0.12982700 0.36181500 0.24203200 -Ru 3.39299000 6.78597000 3.39299000 -0.38140600 0.11691800 -0.11230400 -Ru 8.48247000 8.48247000 5.08948000 -0.13502500 0.17453200 0.10926100 -Ru 1.69649000 1.69649000 5.08948000 0.38167900 0.10245300 -0.17445700 -Ru 1.69649000 8.48247000 5.08948000 0.57463300 0.09994000 0.02340500 -Ru 8.48247000 5.08948000 5.08948000 -0.04747600 -0.50482100 -0.10396300 -Ru 5.08948000 5.08948000 5.08948000 -0.12825700 -0.18877800 0.12089700 -Ru 0.00000000 3.39299000 0.00000000 -0.17462300 -0.43186100 -0.22794400 -Ru 1.69649000 5.08948000 5.08948000 0.14677400 -0.20374700 -0.33646500 -Ru 1.69649000 1.69649000 1.69649000 -0.01867200 0.09525000 0.29862700 -Ru 5.08948000 1.69649000 1.69649000 0.17631100 -0.02017200 0.17527900 -Ru 0.00000000 6.78597000 3.39299000 -0.03016500 -0.46664600 0.00804200 -Ru 6.78597000 0.00000000 3.39299000 -0.32422200 0.05867500 0.06183000 -Ag 6.78597000 6.78597000 3.39299000 -0.25876600 -0.06087900 0.32704800 -Ag 0.00000000 0.00000000 3.39299000 0.16669900 0.14996000 0.13023000 -Ag 0.00000000 6.78597000 0.00000000 0.44722300 -0.04459100 -0.21752100 -Ag 3.39299000 3.39299000 0.00000000 -0.19921000 0.16848600 0.19999100 -Hf 8.48247000 5.08948000 1.69649000 -0.12812600 -1.30571600 0.08735800 -Hf 3.39299000 0.00000000 0.00000000 -1.00006500 -1.79502600 0.98678900 -Hf 5.08948000 1.69649000 5.08948000 1.45855000 0.79074400 -1.38070300 -Hf 8.48247000 8.48247000 1.69649000 -0.34849900 1.03554700 -0.50399400 -Ir 6.78597000 6.78597000 0.00000000 0.07768500 0.16412800 0.18465300 -Ir 3.39299000 6.78597000 0.00000000 0.28476700 0.14304000 0.04170600 -Ir 8.48247000 1.69649000 1.69649000 -0.32584700 0.18326200 -0.15463400 -Ir 5.08948000 5.08948000 1.69649000 -0.03131100 -0.16695400 -0.07494500 -Ir 6.78597000 3.39299000 3.39299000 0.06062700 -0.13454200 0.13316800 -Ir 6.78597000 0.00000000 0.00000000 0.07864400 0.17272300 -0.15694000 -Ir 0.00000000 0.00000000 0.00000000 -0.42713800 0.36124800 -0.14929400 -Ir 1.69649000 8.48247000 1.69649000 0.37986100 0.01566900 -0.17221400 -Ir 1.69649000 5.08948000 1.69649000 -0.07261900 0.07827600 0.17032800 -Ir 3.39299000 3.39299000 3.39299000 -0.08279200 0.14605800 0.16004900 -Ir 5.08948000 8.48247000 1.69649000 -0.21679000 0.27509300 -0.05191800 -Ir 6.78597000 3.39299000 0.00000000 0.33245300 -0.14503600 -0.11472300 -Ir 0.00000000 3.39299000 3.39299000 -0.08648300 0.51844200 -0.08246900 -Ir 3.39299000 0.00000000 3.39299000 0.35128200 -0.24542700 0.38977100 -Ir 5.08948000 8.48247000 5.08948000 -0.36987100 0.50193500 0.16402600 -36 -Lattice="8.470538482 0.0 0.0 0.0 8.470538482 0.0 0.0 0.0 5.647025655" Properties=species:S:1:pos:R:3:forces:R:3 class=3 scale=0.9140462950723837 fps_idx=-1 name=4599 energy=-232.43740238 stress="-0.5551028322682163 0.010617643385350291 -0.010828831088133675 0.010617643385350291 -0.553487985336604 0.009739993579614217 -0.010828831088133675 0.009739993579614217 -0.5563721180470742" free_energy=-232.44483553 pbc="T T T" -Sc 7.06356000 4.20968000 1.36018000 -0.71162000 -1.09016300 2.76741400 -V 0.01672000 8.42286000 2.84840000 -0.09835200 0.30749700 -1.52562900 -V 5.63776000 5.81834000 2.96876000 0.85988500 -5.65072700 -2.17141700 -V 8.44912000 2.70401000 2.82385000 1.36272600 2.96979900 1.29613600 -V 7.09000000 4.17781000 4.21865000 0.96721700 0.46987100 -1.77875000 -Fe 0.08512000 2.91440000 5.59498000 -2.11761200 -3.25009100 0.34717100 -Fe 8.43908000 5.56381000 2.84604000 -0.63359400 -0.96347200 0.92870800 -Fe 4.35253000 4.25208000 1.54113000 -1.23466800 1.91980300 -0.22488900 -Fe 2.84223000 5.58915000 2.84549000 -0.00008000 0.80950600 -0.96728700 -Fe 2.81595000 8.39327000 2.81460000 -0.31152100 0.68495800 0.94247300 -Zn 4.27857000 1.42065000 4.26019000 -1.52016300 -0.18062800 -0.25500100 -Zn 2.98135000 0.01215000 5.57873000 -2.80748500 -1.99925900 -0.90651300 -Zn 2.78437000 5.63597000 0.12477000 1.55460000 1.11119400 -0.50873900 -Zn 1.38303000 1.38437000 4.24612000 0.50826200 -0.70991600 1.12463600 -Zn 1.37913000 7.13745000 4.05508000 1.33349500 -1.79565400 2.21312200 -Zn 8.39640000 0.15374000 0.04578000 1.16709300 -1.46426600 -1.80520900 -Rh 5.71683000 2.86513000 2.88028000 -3.59406400 2.94564700 -1.09423700 -Rh 4.36513000 7.05475000 4.11228000 -8.03178500 -2.88356200 2.13389500 -Rh 7.11786000 7.21933000 4.12523000 3.44166300 -3.13284900 3.22760400 -Rh 7.04075000 1.49046000 4.11244000 5.49776600 -2.20632800 3.57446100 -Rh 5.60416000 0.03868000 2.96491000 0.21923900 4.04123400 -4.95542500 -Rh 4.31374000 7.07469000 1.50923000 -4.07193500 -1.42833600 -0.93999200 -Rh 5.68337000 2.79417000 5.60472000 0.27032700 1.43269600 1.27176200 -Pd 2.87215000 2.82752000 0.00653000 -0.66375500 -1.69798100 0.19426000 -Pd 1.24012000 6.94337000 1.34469000 3.37882000 2.82304000 0.68041400 -Pd 4.23260000 4.23165000 4.39253000 -1.48400300 2.67374900 -3.32611100 -Pd 5.58330000 0.01089000 5.54795000 2.73698500 0.60196700 1.40577200 -Pd 1.34732000 4.21178000 1.41646000 2.23652700 -0.42942200 3.00877900 -Pd 4.18748000 1.33186000 1.29788000 0.52781000 -0.46777600 3.51233100 -Hf 6.98023000 6.92740000 1.39853000 2.42551700 5.21544500 2.35890800 -Hf 6.99595000 1.50886000 1.45391000 0.34210500 -2.77586800 -2.48987000 -Hf 8.43312000 5.45272000 0.03649000 0.20167500 3.87916900 -4.45817700 -Hf 5.57737000 5.67304000 5.60593000 -0.98899200 -1.42553300 0.79527200 -Hf 2.92739000 2.77952000 2.75245000 0.67670700 2.00634900 0.60049400 -Pt 1.42862000 1.36752000 1.45982000 -1.50382300 -1.85238900 -0.84318000 -Pt 1.46312000 4.21481000 4.30096000 0.06503600 1.51229500 -4.13318500 -48 -Lattice="8.182103461 0.0 0.0 0.0 8.182103461 0.0 0.0 0.0 12.273155192" Properties=species:S:1:pos:R:3:forces:R:3 class=3 scale=0.9498863707029109 fps_idx=-1 name=2510 energy=-352.70544158 stress="-0.11205496801617043 -0.003212348709363966 0.007141647088999891 -0.003212348709363966 -0.12916693285454786 -0.011578623579426031 0.007141647088999891 -0.011578623579426031 -0.12328456640527706" free_energy=-352.70655496 pbc="T T T" -Ti 6.07931000 6.15929000 4.03516000 0.86877500 -1.56169600 -0.81191300 -Ti 0.00293000 8.11661000 8.18260000 -1.33223800 -0.88222000 1.77454300 -Ti 8.17795000 3.97600000 8.22427000 -0.53979700 0.84738500 -1.10285100 -Ti 0.06540000 4.15437000 4.14571000 -0.90895500 -1.25799200 -1.40517100 -Ti 3.99524000 4.10160000 4.10883000 0.97886800 -1.80310400 0.12705100 -Ti 4.17200000 2.00901000 2.11964000 1.11428500 1.52070300 1.31999000 -Fe 6.16487000 4.08145000 2.02554000 0.78506700 0.00049900 0.64427700 -Fe 6.26746000 0.01908000 10.32914000 -0.10338800 0.10852600 -0.83000900 -Fe 0.01862000 4.13851000 12.18130000 -0.56093100 -0.53258400 0.82349200 -Fe 2.07800000 2.11482000 4.18724000 0.51563900 0.37520800 0.19093300 -Fe 1.94952000 4.20131000 5.90533000 0.12927500 -0.68762800 0.34013600 -Fe 2.02241000 6.14658000 8.25776000 -0.42131700 -0.28048200 -0.65316500 -Fe 6.10795000 2.10450000 8.20943000 0.43636800 -0.16403800 -0.00424100 -Fe 6.08072000 6.08797000 8.14604000 -0.06797500 0.11946000 0.61889500 -Fe 6.25459000 1.99802000 0.04060000 0.04963300 0.55046100 -0.10681700 -Fe 6.16302000 2.07005000 4.08680000 -0.60655100 0.53305800 -0.31721600 -Fe 0.01753000 6.06919000 2.03629000 -0.60322400 -0.65250700 0.14070700 -Y 4.12581000 0.10505000 0.09457000 0.80491400 -0.22312000 -0.38651500 -Y 1.97156000 0.05513000 2.18999000 0.18540500 -0.00286300 0.06330500 -Y 6.13081000 6.17762000 12.19179000 1.11087400 -0.37505900 0.72909900 -Y 1.98358000 6.03523000 4.16697000 -0.58503100 0.15197000 -0.52383800 -Y 0.00181000 1.97054000 6.08471000 -0.16822600 2.06123900 -0.47612300 -Y 8.11645000 6.07315000 6.21688000 0.75253700 -0.62994800 1.68300500 -Y 4.21643000 4.04821000 0.10661000 1.79894400 -1.16574700 0.20136000 -Y 2.05583000 0.05831000 10.25821000 -0.96296700 -0.95357500 -1.11133600 -Y 6.21120000 8.15295000 6.17183000 -1.71006100 0.54362400 0.62271600 -Y 8.18034000 6.01042000 10.24525000 -0.82788100 0.54755700 -1.75278900 -Y 4.08030000 4.04863000 8.25740000 0.23046200 0.36816300 -2.14277800 -Y 0.14204000 0.03016000 0.00589000 -1.68623800 -0.63646700 -0.31242200 -Y 4.11090000 1.97359000 10.33084000 2.67378300 -0.54574300 -0.75713700 -Y 6.07663000 8.12095000 2.03710000 1.73136400 0.59029600 0.62307300 -Y 1.98000000 1.94504000 8.14578000 -0.37478700 1.88758200 -0.01435500 -Y 4.05783000 6.05414000 2.07640000 1.11750500 -0.80977800 0.40469400 -Y 2.10470000 4.13135000 1.92365000 -2.93525800 -1.29050100 1.42612600 -Y 8.07673000 1.89777000 2.04405000 -1.30710000 4.02333600 0.74248800 -Zr 6.16898000 4.19227000 6.07591000 -0.26121400 -1.33786700 0.16652700 -Zr 4.05257000 6.08972000 6.08519000 -0.16383100 -0.66216100 0.95210400 -Zr 4.06046000 2.10598000 6.07524000 0.20631100 0.59743600 -1.60142200 -Zr 2.14282000 4.23976000 10.19569000 -1.67981400 -1.10494700 -0.14605900 -Zr 6.06226000 4.06691000 10.33828000 1.80157600 -1.30937400 -0.91261900 -Zr 4.00108000 8.16450000 8.17074000 2.86559000 -0.83650700 0.47508000 -Zr 2.12539000 6.09336000 12.23264000 -1.16917500 0.23664600 0.64279600 -Zr 4.09772000 8.10282000 3.93642000 0.20825100 1.96857300 2.32380800 -Zr 2.14156000 2.10078000 0.02299000 -1.43235800 1.14352300 -0.20156600 -Zr 4.05712000 6.16297000 10.10970000 1.53670700 1.89256300 -0.53250200 -Zr 8.04705000 2.07642000 10.17236000 -1.40950600 0.17752400 0.86417600 -Zr 0.04437000 8.17222000 4.16041000 -0.41756300 -0.22497900 -1.08483300 -Zr 2.05366000 8.10143000 6.27713000 0.33325000 -0.31444200 -0.71270200 -36 -Lattice="9.883640051 0.0 0.0 0.0 9.883640051 0.0 0.0 0.0 6.589093367" Properties=species:S:1:pos:R:3:forces:R:3 name=527 energy=-171.17145311 stress="0.13263293649478775 0.0015481251990567058 -0.001552544187517831 0.0015481251990567058 0.13087043418178432 -0.0017256149940694482 -0.001552544187517831 -0.0017256149940694482 0.1296045812329457" free_energy=-171.2460493 pbc="T T T" -Ti 4.89143000 8.23478000 5.05098000 0.57862800 0.42604200 0.34052700 -Ti 9.87294000 0.03866000 0.03729000 0.43869700 0.36324800 0.59601000 -Ti 4.85292000 1.64484000 4.97127000 1.13751700 0.13176000 0.13112400 -Co 5.07027000 4.94643000 5.12986000 -0.16756400 -0.59735600 -0.88502600 -Co 8.14137000 1.52126000 1.76087000 0.81293800 0.04966400 0.07060300 -Co 9.84968000 6.74687000 3.37568000 0.52191800 0.37189500 -0.41762100 -Co 8.17908000 1.48837000 4.84918000 0.55991000 0.19618300 0.23507900 -Co 1.75338000 1.53479000 5.00266000 -1.03709800 0.21075500 -0.01777500 -Co 6.61490000 9.85740000 6.51423000 -0.31378800 0.36901600 -0.49094000 -Co 9.85835000 3.21962000 0.00376000 0.09747500 -0.88558100 0.00827300 -Co 0.06086000 6.54001000 0.03242000 0.10241300 1.07896300 0.19957300 -Co 1.56560000 8.38701000 1.67967000 -1.32177700 0.13335200 0.01444700 -Co 6.54694000 3.34589000 3.18848000 -0.39547400 -0.84240900 0.39284300 -Co 8.20098000 8.23716000 1.52705000 0.94468700 0.31992800 -0.34519200 -Co 9.88332000 3.48283000 3.33143000 -0.26977300 -1.06895500 -0.15108700 -Co 0.07841000 0.19616000 3.10368000 0.21241700 0.21671900 -0.31093700 -Co 4.85281000 1.66007000 1.56779000 0.40990000 -0.07217200 0.10313100 -Co 1.72314000 1.55411000 1.62807000 -1.10408100 -0.27142400 0.00568200 -Co 1.56151000 8.23161000 4.95778000 -0.70074600 -0.08723900 0.03510500 -Ag 3.40556000 6.56819000 3.24242000 -0.02857600 0.58145100 1.01078900 -Ag 8.21158000 4.91596000 4.93151000 0.56608500 -0.48261500 0.03282700 -Ag 6.70010000 6.50587000 3.31648000 -0.66927000 0.54460200 0.43538200 -Ag 6.66474000 3.09976000 0.04300000 0.09615600 -0.21960600 0.02482200 -Ag 3.20348000 3.16919000 6.57527000 -0.13323000 0.28096100 0.08876500 -Ag 1.85178000 4.99397000 1.89072000 -1.70297600 -0.22670900 -0.85133600 -Ag 6.69395000 0.06959000 3.29218000 -0.47879000 -0.20103000 -0.13586100 -Ag 8.34931000 8.28672000 4.89456000 0.07447700 0.05393400 0.26185400 -Ag 4.99244000 8.21976000 1.73138000 0.22351000 0.50653600 -0.35627500 -Ag 3.20156000 0.07012000 3.40094000 -0.13686800 -0.30965700 -0.42992700 -Ag 4.91896000 4.96943000 1.54659000 0.44820000 -1.06410400 0.52220200 -Ag 3.35163000 6.45008000 0.04342000 -0.74554400 0.78062500 -0.65683400 -Ag 6.52382000 6.43099000 6.51782000 0.29525100 1.27218200 -0.15934500 -Ag 1.49305000 4.99444000 4.93981000 -0.17346600 0.03636500 0.03964300 -Ag 8.04772000 5.07815000 1.60302000 1.49569600 -0.80272000 0.04549400 -Ag 3.18478000 0.00575000 6.53131000 0.00262300 -0.28013000 0.42936900 -Ag 3.28501000 3.32146000 3.36929000 0.36052400 -0.51247600 0.18461300 -48 -Lattice="7.17941738 0.0 0.0 0.0 7.17941738 0.0 0.0 0.0 10.76912607" Properties=species:S:1:pos:R:3:forces:R:3 name=712 energy=-297.34150755 stress="-0.19552168339816534 -0.020412056683033083 -0.008598065794469993 -0.020412056683033083 -0.20278676257163872 -0.007518478202475092 -0.008598065794469993 -0.007518478202475092 -0.19521058785880394" free_energy=-297.34652158 pbc="T T T" -V 7.11718000 7.11129000 7.18645000 1.79158300 0.33415000 1.92658200 -V 1.84239000 1.74629000 3.62451000 -1.57853500 1.32765800 0.59399900 -Co 7.00040000 1.72838000 1.66946000 2.39490300 0.11479600 2.90189300 -Ni 5.30558000 7.15008000 8.94637000 0.80961600 -0.05160300 -0.96203300 -Ni 5.32352000 3.59696000 8.98374000 -0.39508900 0.50432400 -0.45463700 -Ni 3.57677000 1.77579000 8.95092000 -0.52971800 0.53371300 -0.76224800 -Ni 3.61419000 3.62694000 7.19572000 -0.45087100 -0.58329600 0.43082400 -Ni 7.03560000 7.14007000 3.72586000 0.97577400 0.52731200 -1.42999400 -Ni 3.62360000 5.36291000 8.86829000 0.38819100 0.52322800 0.72481000 -Ni 1.80336000 3.75544000 8.97631000 1.05306300 -1.75691700 0.18744200 -Ni 0.14380000 5.39523000 8.91598000 -2.34231200 0.30886000 0.52227100 -Ni 3.57701000 5.29785000 5.44087000 0.22962200 0.49758200 0.19986700 -Ni 1.81301000 7.10648000 8.96311000 0.06175500 1.32211000 -0.20679200 -Ni 5.40925000 1.85474000 3.66549000 0.49396800 -0.75501800 -0.77806000 -Ni 0.00978000 3.52374000 3.68158000 -0.21729000 0.49814500 -1.65871100 -Ni 3.52386000 0.10375000 7.08630000 0.49194400 -0.76310600 1.05212200 -Zn 5.35152000 5.38908000 0.07003000 0.65874800 0.08725900 -3.03859000 -Zn 1.71810000 1.78022000 10.76614000 1.45147700 0.15531600 -0.03485700 -Zn 5.43885000 5.36625000 7.14949000 -1.53760900 0.09137600 1.34935700 -Zn 5.40297000 0.04311000 5.41880000 -1.34142400 -0.91455200 -0.38931700 -Zn 5.38307000 1.88036000 7.08385000 -1.95693800 -2.01589500 3.46932300 -Zn 0.08957000 0.04350000 0.01047000 -0.46440400 -0.70785500 -1.08040500 -Zn 1.72689000 1.83419000 7.04878000 3.14855900 -1.93362600 4.37125200 -Zn 1.83785000 0.07951000 2.00092000 -2.26467200 -0.39580300 -2.50355000 -Zn 1.74631000 3.64878000 1.82096000 -1.12646900 -1.39356600 0.39805900 -Zn 0.03932000 1.84746000 8.99739000 -0.03015200 -1.19657000 -0.63139300 -Zn 7.12077000 5.36361000 5.38609000 0.66458300 -0.46866600 -0.14865200 -Zn 3.64047000 1.74866000 5.43851000 -0.63977700 0.53187900 -0.17942500 -Zn 1.77344000 7.07163000 5.35802000 0.54077300 0.27867600 0.69147200 -Ru 7.15192000 3.49530000 7.23537000 0.57050400 4.24848300 1.90585800 -Ru 3.51936000 5.44304000 1.76501000 0.41417900 0.01168600 1.18428900 -Ru 5.37670000 5.33852000 3.56367000 0.02034200 0.46416400 1.02338100 -Ru 3.58858000 3.61462000 0.12729000 -2.76913000 0.45009300 -4.69317100 -Ru 3.62656000 0.04205000 10.72898000 -2.27418300 -0.89703100 -1.11254400 -Ru 3.65283000 0.07619000 3.54955000 0.20058700 -1.08409600 2.16137000 -Ru 1.85735000 5.39837000 3.64583000 -1.19351700 -1.49949000 -0.21424300 -Ru 5.34272000 3.54244000 5.44358000 -0.07257600 1.74005600 -1.58712900 -Ru 3.58709000 1.90088000 1.89881000 -0.88839900 -2.63735200 -1.45169500 -Ru 0.01587000 5.39409000 1.77150000 0.82901100 1.60199700 1.76215500 -Ru 1.85439000 5.42581000 7.30256000 -0.90550100 -0.11805500 -2.15382400 -Ru 1.68721000 3.43545000 5.38194000 3.99508700 5.03680400 -1.33306000 -Ru 1.82443000 5.40731000 10.73790000 0.27205500 0.28496700 -0.63418800 -Ru 5.31221000 0.01647000 1.67253000 1.42779700 -0.19844200 3.09981000 -Ru 3.58128000 3.55006000 3.55187000 -1.21577400 1.54090900 3.07020300 -Pt 5.31998000 3.59215000 1.78596000 3.88356500 0.53526800 2.02880600 -Pt 7.17476000 3.57228000 10.75546000 1.10117300 1.11831900 -1.20907700 -Pt 0.03858000 1.80205000 5.48368000 -2.88233000 -4.56367800 -3.73236800 -Pt 5.37761000 1.80432000 10.72731000 -0.79219000 -0.73450900 -2.67517700 diff --git a/tests/resources/carbon_reduced_100.xyz b/tests/resources/carbon_reduced_100.xyz new file mode 100644 index 000000000..a81befdc8 --- /dev/null +++ b/tests/resources/carbon_reduced_100.xyz @@ -0,0 +1,600 @@ +4 +Lattice="2.321189 0.0 0.0 -1.155982 1.986034 0.0 -0.37381 -0.001243 6.457295" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.106478 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=1.castep castep_run_time=273.52 virial="17.67401361 0.99922643 0.10156025 0.99922643 19.15963338 0.02964023 0.10156025 0.02964023 0.10558305" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.08351854 -0.00307582 1.62727708 0.00391000 -0.00139100 0.25200600 1.84408021 1.20057170 -0.34951743 +C -0.24989754 -0.00561640 4.83828971 0.01183100 -0.00235900 0.74927500 -1.59537066 -0.04418886 -0.07245937 +C -0.05879422 1.33906047 1.60493484 0.35055400 0.67439400 0.24854600 -1.84344108 -1.20566233 0.34496235 +C 0.89262710 0.65180941 4.83365983 0.66878500 0.32866500 0.74855800 1.59473154 0.04927949 0.07701445 +4 +Lattice="2.405488 0.0 0.0 -1.14898 1.990093 0.0 0.0 -0.28387 6.220623" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.543012 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=2.castep castep_run_time=354.05 virial="6.60706995 -3.00151812 -0.00603907 -3.00151812 17.69301875 0.07264784 -0.00603907 0.07264784 0.52214586" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00123889 -0.06918438 1.55515575 0.00094300 0.00089600 0.25000000 -0.75490879 -1.45687454 0.00209675 +C -0.00123889 -0.21468562 4.66546725 -0.00094300 -0.00089600 0.75000000 0.75490879 1.45687454 -0.00209675 +C 0.03460259 1.25397871 1.55515575 0.33239000 0.66577100 0.25000000 0.75697273 1.46692977 0.00134899 +C 1.22190541 0.45224429 4.66546725 0.66761000 0.33422900 0.75000000 -0.75697273 -1.46692977 -0.00134899 +4 +Lattice="2.380435 0.0 0.0 -1.102168 1.990359 0.0 0.0 0.0 6.375208" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.401152 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=3.castep castep_run_time=131.3 virial="9.58571737 -5.06130712 -0.0 -5.06130712 18.27520464 -0.0 -0.0 -0.0 0.23721189" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00179442 0.00128179 1.59380200 0.00105200 0.00064400 0.25000000 -1.32225972 -1.05234576 0.00000000 +C -0.00179442 -0.00128179 4.78140600 -0.00105200 -0.00064400 0.75000000 1.32225972 1.05234576 0.00000000 +C 0.05690408 1.32562487 1.59380200 0.33228100 0.66602300 0.25000000 1.32416036 1.05514543 0.00000000 +C 1.22136292 0.66473413 4.78140600 0.66771900 0.33397700 0.75000000 -1.32416036 -1.05514543 -0.00000000 +4 +Lattice="2.297961 0.0 0.0 -1.14898 1.990093 0.0 0.0 0.276739 6.26138" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.000874 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=4.castep castep_run_time=271.37 virial="19.75528701 5e-06 -0.0 5e-06 19.75627925 -0.06725693 -0.0 -0.06725693 0.39187056" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.06918475 1.56534500 0.00000000 0.00000000 0.25000000 0.00000000 0.00035048 -0.00012486 +C 0.00000000 0.20755425 4.69603500 -0.00000000 -0.00000000 0.75000000 -0.00000000 -0.00035048 0.00012486 +C 0.00000033 1.39591209 1.56534500 0.33333300 0.66666600 0.25000000 0.00000000 0.00325723 -0.00034903 +C 1.14898182 0.87091792 4.69603500 0.66666700 0.33333300 0.75000000 -0.00000000 -0.00325723 0.00034903 +4 +Lattice="2.402162 0.0 0.0 -1.170972 2.028185 0.0 0.0 0.473485 5.970667" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.807899 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=5.castep castep_run_time=279.99 virial="6.03537832 -1.6808176 0.0061826 -1.6808176 11.98952022 -0.17140079 0.0061826 -0.17140079 1.20787688" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00079303 0.11960641 1.49266675 0.00062700 0.00060900 0.25000000 -0.41303548 -0.74090396 -0.00085806 +C -0.00079303 0.35387859 4.47800025 -0.00062700 -0.00060900 0.75000000 0.41303548 0.74090396 0.00085806 +C 0.01927844 1.46926009 1.49266675 0.33270600 0.66605800 0.25000000 0.41572023 0.76192784 -0.00400934 +C 1.21191156 1.03240991 4.47800025 0.66729400 0.33394200 0.75000000 -0.41572023 -0.76192784 0.00400934 +4 +Lattice="2.292099 0.0 0.0 -1.223659 2.063605 0.0 0.021344 0.646819 6.294756" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.261016 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=6.castep castep_run_time=250.76 virial="19.69944716 6.00446257 0.0504861 6.00446257 9.55857411 -0.05628092 0.0504861 -0.05628092 0.4045245" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.01526967 0.15893965 1.58664361 0.00325500 -0.00198500 0.25205800 3.07886121 2.56723529 -0.34493069 +C 0.04646773 0.48043152 4.71638370 0.01220900 -0.00203600 0.74925600 -2.76534184 -1.56807832 -0.07804074 +C -0.01481984 1.55278985 1.56429722 0.35134700 0.67457200 0.24850800 -3.08746221 -2.55442087 0.34027175 +C 1.14703980 1.16371447 4.71175076 0.66926500 0.32930600 0.74852000 2.77394284 1.55526390 0.08269968 +4 +Lattice="2.297961 0.0 0.0 -1.14898 1.990093 0.0 -0.26914 -0.155388 6.524288" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.008576 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=7.castep castep_run_time=136.3 virial="19.79760746 0.00037803 0.04303307 0.00037803 19.79718455 0.02484508 0.04303307 0.02484508 0.02232567" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.06728500 -0.03884700 1.63107200 -0.00000000 0.00000000 0.25000000 -0.00031381 -0.00018118 -0.00016661 +C -0.20185500 -0.11654100 4.89321600 -0.00000000 -0.00000000 0.75000000 0.00031381 0.00018118 0.00016661 +C -0.06728582 1.28788233 1.63107200 0.33333300 0.66666700 0.25000000 -0.00227089 -0.00131110 -0.00030580 +C 0.94712682 0.54682267 4.89321600 0.66666700 0.33333300 0.75000000 0.00227089 0.00131110 0.00030580 +4 +Lattice="2.239543 0.0 0.0 -1.14898 1.990093 0.0 0.0 0.0 6.227097" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.372874 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="18 17 6" castep_file_name=8.castep castep_run_time=129.21 virial="27.90225137 1.99443164 -0.0 1.99443164 21.35068129 -0.0 -0.0 -0.0 0.40631327" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.00000000 1.55677425 0.00000000 0.00000000 0.25000000 0.59207288 0.95130336 0.00000000 +C 0.00000000 0.00000000 4.67032275 0.00000000 0.00000000 0.75000000 -0.59207288 -0.95130336 0.00000000 +C -0.01947346 1.32672933 1.55677425 0.33333300 0.66666700 0.25000000 -0.59205538 -0.95506566 0.00000000 +C 1.11003646 0.66336367 4.67032275 0.66666700 0.33333300 0.75000000 0.59205538 0.95506566 0.00000000 +4 +Lattice="2.297961 0.0 0.0 -1.14898 1.990093 0.0 0.0 0.527946 6.204677" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.934921 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=9.castep castep_run_time=260.05 virial="20.61272485 1.38447491 0.03209901 1.38447491 19.10418911 -0.08720243 0.03209901 -0.08720243 0.5278406" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00993294 0.12922210 1.56412462 0.00335100 -0.00194300 0.25208800 2.00671096 1.61030843 -0.34444440 +C 0.03046062 0.39127623 4.64882322 0.01217900 -0.00215300 0.74924500 -1.74190018 -0.44667966 -0.06908009 +C 0.03158466 1.47406466 1.54178157 0.35113500 0.67478100 0.24848700 -2.00640106 -1.59610903 0.33104310 +C 1.15983164 1.05005492 4.64419453 0.66925900 0.32907400 0.74849900 1.74159028 0.43248026 0.08248139 +4 +Lattice="2.297961 0.0 0.0 -1.14898 1.990093 0.0 0.0 0.0 6.138235" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.992278 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=10.castep castep_run_time=30.56 virial="19.73292497 4.91e-06 0.0 4.91e-06 19.73293285 0.0 0.0 0.0 0.61805369" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.00000000 1.53455875 0.00000000 0.00000000 0.25000000 0.00000000 -0.00000000 0.00000000 +C 0.00000000 0.00000000 4.60367625 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 0.00000000 +C -0.00000082 1.32672933 1.53455875 0.33333300 0.66666700 0.25000000 0.00000000 0.00000000 0.00000000 +C 1.14898182 0.66336367 4.60367625 0.66666700 0.33333300 0.75000000 0.00000000 -0.00000000 -0.00000000 +4 +Lattice="2.236061 0.0 0.0 -1.153526 1.997966 0.0 0.0 0.0 6.227097" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.40435 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="18 17 6" castep_file_name=11.castep castep_run_time=161.35 virial="28.16936929 2.4238648 -0.0 2.4238648 20.2544234 -0.0 -0.0 -0.0 0.40857049" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.00000000 1.55677425 0.00000000 0.00000000 0.25000000 0.71508205 1.13912475 0.00000000 +C 0.00000000 0.00000000 4.67032275 0.00000000 0.00000000 0.75000000 -0.71508205 -1.13912475 -0.00000000 +C -0.02366480 1.33197800 1.55677425 0.33333300 0.66666700 0.25000000 -0.71544959 -1.14324475 0.00000000 +C 1.10619864 0.66599000 4.67032275 0.66666700 0.33333400 0.75000000 0.71544959 1.14324475 0.00000000 +4 +Lattice="2.383232 0.0 0.0 -1.322169 1.954272 0.0 0.0 0.0 5.950376" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.867638 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 18 6" castep_file_name=12.castep castep_run_time=126.41 virial="10.35584246 7.32951602 -0.0 7.32951602 23.76142606 -0.0 -0.0 -0.0 1.14213476" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.00000000 1.48759400 0.00000000 0.00000000 0.25000000 1.68901593 -1.40125053 0.00000000 +C 0.00000000 0.00000000 4.46278200 0.00000000 0.00000000 0.75000000 -1.68901593 1.40125053 -0.00000000 +C -0.08703657 1.30284865 1.48759400 0.33333300 0.66666700 0.25000000 -1.70940925 1.41752466 0.00000000 +C 1.14809957 0.65142335 4.46278200 0.66666700 0.33333300 0.75000000 1.70940925 -1.41752466 -0.00000000 +4 +Lattice="2.31746 0.0 0.0 -1.1129 1.927601 0.0 -0.071253 -0.041138 6.070801" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.340096 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 18 6" castep_file_name=13.castep castep_run_time=255.7 virial="19.70918535 -1.48738705 0.0456299 -1.48738705 28.44343865 0.02511556 0.0456299 0.02511556 0.73353681" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.00787965 -0.01304973 1.53065534 0.00368500 -0.00138900 0.25213400 1.19185419 0.24554835 -0.33168456 +C -0.02297828 -0.03553669 4.54842016 0.01194600 -0.00244600 0.74922900 -0.95691271 1.08782207 -0.06656443 +C 0.04432561 1.29013106 1.50830872 0.35072300 0.67459600 0.24845300 -1.18569669 -0.24309957 0.31988734 +C 1.13141824 0.60241111 4.54378814 0.66897700 0.32849200 0.74846600 0.95075521 -1.09027086 0.07836165 +4 +Lattice="2.297961 0.0 0.0 -1.1784 2.041049 0.0 0.0 0.202638 6.318523" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.392182 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=14.castep castep_run_time=255.59 virial="18.50738473 1.8713688 -0.00053788 1.8713688 12.2883885 -0.04433111 -0.00053788 -0.04433111 0.31527119" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.00055383 0.04962469 1.57963075 -0.00050100 -0.00050700 0.25000000 0.53750823 0.87304830 -0.00008474 +C 0.00055383 0.15301331 4.73889225 0.00050100 0.00050700 0.75000000 -0.53750823 -0.87304830 0.00008474 +C -0.01905915 1.41239228 1.57963075 0.33383400 0.66717300 0.25000000 -0.53878625 -0.87231343 -0.00007281 +C 1.13862133 0.83129267 4.73889225 0.66616600 0.33282600 0.75000000 0.53878625 0.87231343 0.00007281 +4 +Lattice="2.33901 0.0 0.0 -1.166988 2.021283 0.0 0.0 0.0 6.227097" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.509172 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=16.castep castep_run_time=272.12 virial="14.39221887 0.98850525 0.0318601 0.98850525 13.63960842 0.02945095 0.0318601 0.02945095 0.46866769" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00993501 -0.00276512 1.56972661 0.00356500 -0.00136800 0.25208000 1.74806960 1.38033250 -0.36271232 +C 0.03046094 -0.00468331 4.66563997 0.01186700 -0.00231700 0.74924800 -1.51600330 -0.33352801 -0.07433725 +C 0.03326205 1.36287028 1.54738379 0.35062500 0.67426000 0.24849200 -1.74705308 -1.38169396 0.35328370 +C 1.18119482 0.66449274 4.66100701 0.66901800 0.32874800 0.74850400 1.51498679 0.33488946 0.08376587 +4 +Lattice="2.297961 0.0 0.0 -1.14898 1.990093 0.0 0.0 0.0 6.227097" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.000096 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=17.castep castep_run_time=30.32 virial="19.7521582 4.98e-06 -0.0 4.98e-06 19.75216602 -0.0 -0.0 -0.0 0.43805047" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.00000000 1.55677425 0.00000000 0.00000000 0.25000000 -0.00000000 -0.00000000 -0.00000000 +C 0.00000000 0.00000000 4.67032275 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 0.00000000 +C -0.00000082 1.32672933 1.55677425 0.33333300 0.66666700 0.25000000 0.00000000 0.00000000 0.00000000 +C 1.14898182 0.66336367 4.67032275 0.66666700 0.33333300 0.75000000 -0.00000000 -0.00000000 -0.00000000 +4 +Lattice="2.226516 0.0 0.0 -1.14898 1.990093 0.0 0.0 0.067309 6.045319" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.179162 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="18 17 6" castep_file_name=18.castep castep_run_time=283.69 virial="29.78932361 2.48087386 -0.0006323 2.48087386 21.70249912 -0.02244331 -0.0006323 -0.02244331 0.78873128" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.01682725 1.51132975 -0.00000000 -0.00000000 0.25000000 0.75014409 1.19739911 0.00013518 +C 0.00000000 0.05048175 4.53398925 0.00000000 0.00000000 0.75000000 -0.75014409 -1.19739911 -0.00013518 +C -0.02381579 1.34355658 1.51132975 0.33333300 0.66666700 0.25000000 -0.75135065 -1.20289115 0.00007807 +C 1.10135179 0.71384542 4.53398925 0.66666700 0.33333300 0.75000000 0.75135065 1.20289115 -0.00007807 +4 +Lattice="2.297961 0.0 0.0 -1.118618 1.937505 0.0 0.0 0.38803 6.128931" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.330928 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 18 6" castep_file_name=20.castep castep_run_time=471.73 virial="21.3017762 -1.91164388 -0.0015979 -1.91164388 28.30093857 -0.10923781 -0.0015979 -0.10923781 0.63796152" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.09700750 1.53223275 -0.00000000 -0.00000000 0.25000000 -0.54964487 -1.02796506 -0.00064758 +C 0.00000000 0.29102250 4.59669825 -0.00000000 -0.00000000 0.75000000 0.54964487 1.02796506 0.00064758 +C 0.02024165 1.38867621 1.53223275 0.33333300 0.66666600 0.25000000 0.55352308 1.03911460 -0.00168214 +C 1.15910017 0.93685685 4.59669825 0.66666600 0.33333300 0.75000000 -0.55352308 -1.03911460 0.00168214 +4 +Lattice="2.262988 0.0 0.0 -1.182389 1.985266 0.0 0.0 0.0 6.469885" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.570892 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="18 17 6" castep_file_name=21.castep castep_run_time=150.35 virial="24.8491157 3.47178688 -0.0 3.47178688 21.49263059 -0.0 -0.0 -0.0 0.0582443" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.00077575 -0.00041492 1.61747125 -0.00045200 -0.00020900 0.25000000 1.11151891 0.59524705 0.00000000 +C 0.00077575 0.00041492 4.85241375 0.00045200 0.00020900 0.75000000 -1.11151891 -0.59524705 0.00000000 +C -0.03315421 1.32392426 1.61747125 0.33378500 0.66687500 0.25000000 -1.11152351 -0.59754737 0.00000000 +C 1.11375321 0.66134174 4.85241375 0.66621500 0.33312500 0.75000000 1.11152351 0.59754737 -0.00000000 +4 +Lattice="2.297961 0.0 0.0 -1.248921 1.928943 0.0 0.084965 0.222684 6.148569" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.055938 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="18 18 6" castep_file_name=22.castep castep_run_time=384.35 virial="21.78393106 6.35126586 -0.02293691 6.35126586 30.00522498 -0.0606749 -0.02293691 -0.0606749 0.58275406" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.02124125 0.05567100 1.53714225 -0.00000000 0.00000000 0.25000000 1.85937748 -1.01032962 -0.00058118 +C 0.06372375 0.16701300 4.61142675 -0.00000000 -0.00000000 0.75000000 -1.85937748 1.01032962 0.00058118 +C -0.04538693 1.34163364 1.53714225 0.33333300 0.66666700 0.25000000 -1.87310682 1.01874621 -0.00057929 +C 1.17939193 0.80999336 4.61142675 0.66666700 0.33333300 0.75000000 1.87310682 -1.01874621 0.00057929 +4 +Lattice="2.395273 0.0 0.0 -1.14898 1.990093 0.0 0.0 0.0 5.967224" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.499931 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=23.castep castep_run_time=243.7 virial="8.23089119 -1.78565883 0.018573 -1.78565883 16.7704087 0.01091911 0.018573 0.01091911 1.10572336" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00993388 -0.00276424 1.50476084 0.00348100 -0.00138900 0.25217100 1.02071364 0.33321556 -0.36941673 +C 0.03045997 -0.00468269 4.47073373 0.01158800 -0.00235300 0.74921500 -0.84335889 0.74513863 -0.07446253 +C 0.06402213 1.34207693 1.48241956 0.35021900 0.67437900 0.24842700 -1.01590799 -0.32892132 0.35415337 +C 1.22470686 0.65409581 4.46610316 0.66896300 0.32867600 0.74843900 0.83855324 -0.74943288 0.08972589 +4 +Lattice="2.297961 0.0 0.0 -1.14898 1.990093 0.0 0.0 0.0 5.945031" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.964792 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=24.castep castep_run_time=27.88 virial="19.68299959 4.92e-06 -0.0 4.92e-06 19.6830074 -0.0 -0.0 -0.0 1.11580358" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.00000000 1.48625775 0.00000000 0.00000000 0.25000000 0.00000000 -0.00000000 0.00000000 +C 0.00000000 0.00000000 4.45877325 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 0.00000000 +C -0.00000082 1.32672933 1.48625775 0.33333300 0.66666700 0.25000000 0.00000000 0.00000000 -0.00000000 +C 1.14898182 0.66336367 4.45877325 0.66666700 0.33333300 0.75000000 0.00000000 -0.00000000 0.00000000 +4 +Lattice="2.297961 0.0 0.0 -1.243939 1.93216 0.0 0.332842 0.21433 6.300864" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.120541 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="18 18 6" castep_file_name=25.castep castep_run_time=294.3 virial="21.63944016 6.16500216 -0.06965071 6.16500216 29.59440613 -0.04404642 -0.06965071 -0.04404642 0.32042751" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.08214793 0.05416215 1.57521600 -0.00030000 0.00030000 0.25000000 1.94628775 -1.06699200 0.00209005 +C 0.25069407 0.16016785 4.72564800 0.00030000 -0.00030000 0.75000000 -1.94628775 1.06699200 -0.00209005 +C 0.02096976 1.34110823 1.57521600 0.33363400 0.66636600 0.25000000 -1.96021776 1.06835096 0.00236505 +C 1.36589653 0.80538177 4.72564800 0.66636700 0.33363400 0.75000000 1.96021776 -1.06835096 -0.00236505 +4 +Lattice="2.297961 0.0 0.0 -1.14898 1.990093 0.0 0.0 0.0 6.080065" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.927718 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=26.castep castep_run_time=254.5 virial="20.60163155 1.38473408 0.03663097 1.38473408 19.07911512 0.03416041 0.03663097 0.03416041 0.74119298" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00993294 -0.00276424 1.53297287 0.00362800 -0.00138900 0.25213100 2.00625664 1.61012647 -0.34386578 +C 0.03046062 -0.00468269 4.55536710 0.01207900 -0.00235300 0.74923000 -1.74115728 -0.44256264 -0.06964023 +C 0.03158466 1.34207693 1.51062863 0.35093400 0.67437900 0.24845600 -2.00585404 -1.61238669 0.33138816 +C 1.15983164 0.65409581 4.55073409 0.66906000 0.32867600 0.74846800 1.74075467 0.44482287 0.08211785 +4 +Lattice="2.39266 0.0 0.0 -0.959789 2.041415 0.0 -9e-06 -0.031996 6.227015" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.226254 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 17 6" castep_file_name=27.castep castep_run_time=235.94 virial="7.40111844 -11.95831722 -0.01996776 -11.95831722 10.94700656 0.03741983 -0.01996776 0.03741983 0.50384298" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00993279 -0.01076430 1.56970594 0.00362200 -0.00132200 0.25208000 -0.99887595 1.46389880 -0.37091518 +C 0.03045427 -0.02868044 4.66557853 0.01180600 -0.00230600 0.74924800 1.04544948 -0.58686831 -0.07647169 +C 0.18927487 1.36829367 1.54736341 0.34954000 0.67416200 0.24849200 1.02303798 -1.46431022 0.36166591 +C 1.28602065 0.64720688 4.66094564 0.66937100 0.32877000 0.74850400 -1.06961151 0.58727973 0.08572096 +4 +Lattice="2.297961 0.0 0.0 -1.14898 1.990093 0.0 0.263751 0.152277 6.318023" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.945517 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=29.castep castep_run_time=256.7 virial="20.64885391 1.38729938 -0.02507218 1.38729938 19.12509543 0.00056914 -0.02507218 0.00056914 0.28903837" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.07587250 0.03530473 1.59245770 0.00331500 -0.00154600 0.25205000 2.01020734 1.61135635 -0.34404853 +C 0.22827261 0.10952566 4.73383559 0.01219200 -0.00229600 0.74925900 -1.74452022 -0.44612201 -0.07019632 +C 0.09752113 1.38014676 1.57011717 0.35116100 0.67449300 0.24851400 -2.01177658 -1.61395781 0.33577709 +C 1.35764562 0.76830398 4.72920448 0.66928600 0.32878900 0.74852600 1.74608946 0.44872348 0.07846775 +4 +Lattice="2.240185 0.0 0.0 -1.180749 1.97141 0.0 -0.34665 -0.542923 6.193691" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-630.971662 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="18 17 6" castep_file_name=32.castep castep_run_time=469.93 virial="29.75597641 5.90044304 0.13984195 5.90044304 23.90961418 0.15458171 0.13984195 0.15458171 0.52445413" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.07672655 -0.13849636 1.56137376 0.00432300 -0.00082700 0.25209100 3.62489695 2.55706819 -0.31465771 +C -0.22952558 -0.41187592 4.64058582 0.01211900 -0.00258400 0.74924400 -3.25861391 -1.26811696 -0.05676013 +C -0.09551674 1.19389166 1.53903311 0.35108100 0.67403500 0.24848400 -3.64709999 -2.55517944 0.29620330 +C 0.85073815 0.24067655 4.63595294 0.66858200 0.32821800 0.74849600 3.28081695 1.26622821 0.07521454 +4 +Lattice="2.335194 0.0 0.0 -1.199592 1.910119 0.0 -0.515144 -0.837075 6.149038" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.165291 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="18 18 6" castep_file_name=33.castep castep_run_time=369.61 virial="18.28698972 3.34039358 0.14361971 3.34039358 31.11300293 0.13578683 0.14361971 0.13578683 0.72904486" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.11885234 -0.21203528 1.55021552 0.00444900 -0.00052500 0.25210700 2.54661768 -0.30967530 -0.32460188 +C -0.35589830 -0.63248808 4.60709293 0.01144500 -0.00278500 0.74923800 -2.27067413 1.68042406 -0.06295455 +C -0.11853150 1.07949270 1.52786992 0.35030600 0.67403300 0.24847300 -2.59391699 0.33512696 0.31722329 +C 0.78142632 -0.00036860 4.60246271 0.66814600 0.32781700 0.74848500 2.31797344 -1.70587571 0.07033314 +4 +Lattice="2.297961 0.0 0.0 -1.099306 1.904054 0.0 0.0 0.15995 6.305454" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-630.775066 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 18 6" castep_file_name=35.castep castep_run_time=241.86 virial="22.41509177 -3.18122618 0.00043841 -3.18122618 34.36933994 -0.03517866 0.00043841 -0.03517866 0.25296693" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.03998750 1.57636350 0.00000000 0.00000000 0.25000000 -0.97705394 -1.87303407 -0.00016164 +C 0.00000000 0.11996250 4.72909050 0.00000000 0.00000000 0.75000000 0.97705394 1.87303407 0.00016164 +C 0.03311520 1.30935747 1.57636350 0.33333300 0.66666700 0.25000000 0.97991801 1.87687233 -0.00014694 +C 1.16553980 0.75464653 4.72909050 0.66666700 0.33333300 0.75000000 -0.97991801 -1.87687233 0.00014694 +4 +Lattice="2.297961 0.0 0.0 -1.138691 1.972271 0.0 0.150241 0.086742 6.22468" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.806702 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=36.castep castep_run_time=425.57 virial="20.22516067 -0.67228678 -0.03831373 -0.67228678 22.59272601 -0.02246391 -0.03831373 -0.02246391 0.43783881" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.03773994 0.02199120 1.55617000 0.00015500 0.00015500 0.25000000 -0.20917413 -0.37057166 0.00004334 +C 0.11250106 0.06475080 4.66851000 -0.00015500 -0.00015500 0.75000000 0.20917413 0.37057166 -0.00004334 +C 0.04424022 1.33622582 1.55617000 0.33317800 0.66651100 0.25000000 0.20810088 0.37036569 0.00007929 +C 1.26527078 0.72278718 4.66851000 0.66682200 0.33348900 0.75000000 -0.20810088 -0.37036569 -0.00007929 +4 +Lattice="2.297961 0.0 0.0 -1.176539 2.037827 0.0 0.0 0.0 6.227097" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.373269 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=37.castep castep_run_time=130.49 virial="18.44486913 1.68543658 -0.0 1.68543658 12.80170285 -0.0 -0.0 -0.0 0.46724773" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.00000000 1.55677425 0.00000000 0.00000000 0.25000000 0.41478968 0.67319809 0.00000000 +C 0.00000000 0.00000000 4.67032275 0.00000000 0.00000000 0.75000000 -0.41478968 -0.67319809 -0.00000000 +C -0.01837349 1.35855201 1.55677425 0.33333300 0.66666700 0.25000000 -0.41611772 -0.67475230 0.00000000 +C 1.13979549 0.67927499 4.67032275 0.66666700 0.33333300 0.75000000 0.41611772 0.67475230 -0.00000000 +4 +Lattice="2.297961 0.0 0.0 -1.096996 2.019214 0.0 -0.514985 0.337101 6.412147" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.212706 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=38.castep castep_run_time=263.41 virial="19.08872165 -3.32270865 0.08666523 -3.32270865 15.48006018 -0.05644238 0.08666523 -0.05644238 0.21343459" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.12780585 0.08371593 1.60303675 0.00027700 -0.00027700 0.25000000 -0.97094794 0.57722133 0.00071716 +C -0.38718145 0.25338507 4.80911025 -0.00027800 0.00027700 0.75000000 0.97094794 -0.57722133 -0.00071716 +C -0.09503145 1.43097791 1.60303675 0.33305600 0.66694400 0.25000000 0.98436122 -0.58382423 0.00312007 +C 0.78101145 0.92533709 4.80911025 0.66694400 0.33305600 0.75000000 -0.98436122 0.58382423 -0.00312007 +4 +Lattice="2.297961 0.0 0.0 -1.14898 1.990093 0.0 0.0 0.528028 6.20467" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.992613 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=39.castep castep_run_time=139.83 virial="19.73485754 4.96e-06 -0.0 4.96e-06 19.73727673 -0.128188 -0.0 -0.128188 0.54175668" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.13200700 1.55116750 0.00000000 0.00000000 0.25000000 0.00000000 0.00207723 -0.00090663 +C 0.00000000 0.39602100 4.65350250 0.00000000 0.00000000 0.75000000 0.00000000 -0.00207723 0.00090663 +C -0.00000082 1.45873633 1.55116750 0.33333300 0.66666700 0.25000000 0.00000000 0.01180463 -0.00249416 +C 1.14898182 1.05938467 4.65350250 0.66666700 0.33333300 0.75000000 0.00000000 -0.01180463 0.00249416 +4 +Lattice="2.297961 0.0 0.0 -1.13455 1.868395 0.0 -0.497639 -0.141396 6.20557" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-630.080463 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="18 18 6" castep_file_name=40.castep castep_run_time=252.64 virial="23.47246721 -0.94627894 0.09948848 -0.94627894 41.27866523 0.02608037 0.09948848 0.02608037 0.44260134" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.12432271 -0.03449328 1.55139250 0.00026400 0.00045800 0.25000000 -0.32265456 -3.22985725 0.00071014 +C -0.37331399 -0.10690272 4.65417750 -0.00026300 -0.00045800 0.75000000 0.32265456 3.22985725 -0.00071014 +C -0.11487530 1.20939256 1.55139250 0.33307000 0.66620900 0.25000000 0.31440884 3.23026459 -0.00171639 +C 0.78064846 0.51760830 4.65417750 0.66693100 0.33379200 0.75000000 -0.31440884 -3.23026459 0.00171639 +4 +Lattice="2.297961 0.0 0.0 -1.121245 1.942055 0.0 0.0 0.0 6.319732" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.415782 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 18 6" castep_file_name=42.castep castep_run_time=136.83 virial="21.19941495 -1.74567435 -0.0 -1.74567435 27.57073595 -0.0 -0.0 -0.0 0.25171993" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.00000000 1.57993300 0.00000000 0.00000000 0.25000000 -0.49877849 -0.93196379 0.00000000 +C 0.00000000 0.00000000 4.73979900 0.00000000 0.00000000 0.75000000 0.49877849 0.93196379 0.00000000 +C 0.01849031 1.29470204 1.57993300 0.33333300 0.66666600 0.25000000 0.50161607 0.93326847 0.00000000 +C 1.15822681 0.64735102 4.73979900 0.66666700 0.33333300 0.75000000 -0.50161607 -0.93326847 0.00000000 +4 +Lattice="2.312702 0.0 0.0 -1.119515 2.006816 0.0 0.0 0.0 6.409587" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.258346 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=43.castep castep_run_time=132.37 virial="17.43262079 -2.3320714 -0.0 -2.3320714 16.94118614 -0.0 -0.0 -0.0 0.16082933" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00071308 -0.00008429 1.60239675 0.00028800 -0.00004200 0.25000000 -0.68323745 0.10407159 0.00000000 +C -0.00071308 0.00008429 4.80719025 -0.00028800 0.00004200 0.75000000 0.68323745 -0.10407159 0.00000000 +C 0.02384542 1.33796229 1.60239675 0.33304600 0.66670900 0.25000000 0.68378608 -0.10429111 0.00000000 +C 1.16934158 0.66885371 4.80719025 0.66695400 0.33329100 0.75000000 -0.68378608 0.10429111 0.00000000 +4 +Lattice="2.297961 0.0 0.0 -1.099015 1.90355 0.0 0.0 0.0 6.227097" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-630.782541 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 18 6" castep_file_name=44.castep castep_run_time=389.91 virial="23.1880255 -1.72314948 0.02063248 -1.72314948 33.18800736 0.00717427 0.02063248 0.00717427 0.37538242" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00993387 -0.00276586 1.56972661 0.00362800 -0.00145300 0.25208000 1.13698868 0.03401302 -0.31520017 +C 0.03046065 -0.00468273 4.66563997 0.01207900 -0.00246000 0.74924800 -0.88812948 1.40057702 -0.06312546 +C 0.06489425 1.28438229 1.54738379 0.35093400 0.67473000 0.24849200 -1.13093850 -0.03191067 0.30598107 +C 1.17648692 0.62524765 4.66100701 0.66906000 0.32846400 0.74850400 0.88207931 -1.40267937 0.07234456 +4 +Lattice="2.250996 0.0 0.0 -1.14898 1.990093 0.0 0.0 0.0 6.296815" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.517538 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="18 17 6" castep_file_name=45.castep castep_run_time=133.4 virial="26.35203182 1.63924396 -0.0 1.63924396 20.95542144 -0.0 -0.0 -0.0 0.29255448" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.00036059 -0.00063086 1.57420375 -0.00032200 -0.00031700 0.25000000 0.53293697 0.86026208 0.00000000 +C 0.00036059 0.00063086 4.72261125 0.00032200 0.00031700 0.75000000 -0.53293697 -0.86026208 0.00000000 +C -0.01529521 1.32736019 1.57420375 0.33365500 0.66698400 0.25000000 -0.53249189 -0.86323850 -0.00000000 +C 1.11731121 0.66273281 4.72261125 0.66634500 0.33301600 0.75000000 0.53249189 0.86323850 0.00000000 +4 +Lattice="2.297961 0.0 0.0 -1.14898 1.990093 0.0 0.0 0.510087 5.958235" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.901591 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=46.castep castep_run_time=207.59 virial="20.54294158 1.37684879 0.03177152 1.37684879 19.04705985 -0.13497253 0.03177152 -0.13497253 1.14157741" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00993523 0.12475597 1.50251195 0.00335000 -0.00194700 0.25217400 1.99950205 1.60611104 -0.34381179 +C 0.03046177 0.37788164 4.46399308 0.01218000 -0.00215200 0.74921400 -1.73573323 -0.44236610 -0.06877891 +C 0.03158466 1.46959878 1.48016857 0.35113600 0.67478300 0.24842400 -2.00063203 -1.58750008 0.32463754 +C 1.15983049 1.03666182 4.45936353 0.66926000 0.32907700 0.74843700 1.73686321 0.42375514 0.08795317 +4 +Lattice="2.297961 0.0 0.0 -1.157773 2.005323 0.0 0.0 0.100282 6.22629" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.071893 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=47.castep castep_run_time=238.78 virial="20.2225134 1.91483956 0.03793655 1.91483956 16.90792862 0.01279827 0.03793655 0.01279827 0.43998948" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00993449 0.02230519 1.56952318 0.00357600 -0.00148300 0.25208000 2.13103052 1.80733312 -0.34691468 +C 0.03046014 0.07052986 4.66503533 0.01209800 -0.00229700 0.74924800 -1.86128856 -0.68197320 -0.07129359 +C 0.02572249 1.37730108 1.54718325 0.35097200 0.67439600 0.24849200 -2.13077998 -1.80851512 0.33770180 +C 1.15690156 0.73438361 4.66040297 0.66909800 0.32878600 0.74850400 1.86103802 0.68315519 0.08050647 +4 +Lattice="2.336932 0.0 0.0 -0.998849 2.069523 0.0 0.0 0.0 5.947627" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.389969 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 17 6" castep_file_name=48.castep castep_run_time=275.47 virial="13.12606188 -8.68966205 -0.01007268 -8.68966205 7.87238188 0.04049807 -0.01007268 0.04049807 1.17775201" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00993437 -0.00276488 1.49986068 0.00368000 -0.00133600 0.25217800 -0.48864343 1.95876111 -0.36721863 +C 0.03046015 -0.00468333 4.45603947 0.01206700 -0.00226300 0.74921300 0.56729907 -1.06561200 -0.07591111 +C 0.14466347 1.39503027 1.47751545 0.35001900 0.67408300 0.24842100 0.51171162 -1.97178721 0.35197516 +C 1.23585645 0.68057299 4.45140627 0.66939600 0.32885500 0.74843400 -0.59036725 1.07863810 0.09115457 +4 +Lattice="2.390114 0.0 0.0 -1.165038 2.017906 0.0 -0.108659 -0.062734 6.225833" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.749 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=49.castep castep_run_time=279.47 virial="7.64675738 -1.70021973 0.02819782 -1.70021973 13.76591818 0.01665129 0.02819782 0.01665129 0.50814984" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.02641713 -0.01451110 1.55645825 0.00059600 0.00058100 0.25000000 -0.43149609 -0.79804232 -0.00001007 +C -0.08224187 -0.04822290 4.66937475 -0.00059600 -0.00058100 0.75000000 0.43149609 0.79804232 0.00001007 +C -0.00790089 1.32841544 1.55645825 0.33273700 0.66608600 0.25000000 0.43144259 0.80001403 0.00004503 +C 1.12431550 0.62675656 4.66937475 0.66726200 0.33391400 0.75000000 -0.43144259 -0.80001403 -0.00004503 +4 +Lattice="2.3713 0.0 0.0 -1.18565 2.053606 0.0 -0.558943 -0.322706 6.393339" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.901206 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=1.castep castep_run_time=264.35 virial="9.06659784 0.00100638 0.10342555 0.00100638 9.06543542 0.05971278 0.10342555 0.05971278 0.29939598" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.13973575 -0.08067650 1.59833475 0.00000000 0.00000000 0.25000000 -0.00212851 -0.00122890 -0.00138230 +C -0.41920725 -0.24202950 4.79500425 -0.00000000 0.00000000 0.75000000 0.00212851 0.00122890 0.00138230 +C -0.13973694 1.28839485 1.59833475 0.33333300 0.66666700 0.25000000 -0.01132415 -0.00653800 -0.00347976 +C 0.76644394 0.44250515 4.79500425 0.66666700 0.33333300 0.75000000 0.01132415 0.00653800 0.00347976 +4 +Lattice="2.3713 0.0 0.0 -1.062499 2.119943 0.0 0.0 0.0 6.257561" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.86705 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 16 6" castep_file_name=2.castep castep_run_time=165.92 virial="7.77880697 -6.40971585 -0.0 -6.40971585 1.35380679 -0.0 -0.0 -0.0 0.48754291" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.00000000 1.56439025 0.00000000 0.00000000 0.25000000 -1.10867774 0.68447054 0.00000000 +C 0.00000000 0.00000000 4.69317075 0.00000000 0.00000000 0.75000000 1.10867774 -0.68447054 0.00000000 +C 0.08209952 1.41329604 1.56439025 0.33333300 0.66666700 0.25000000 1.11843646 -0.69049534 -0.00000000 +C 1.22670148 0.70664696 4.69317075 0.66666700 0.33333300 0.75000000 -1.11843646 0.69049534 0.00000000 +4 +Lattice="2.386378 0.0 0.0 -1.0893 2.003057 0.0 0.011762 0.280882 6.419682" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.521653 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 17 6" castep_file_name=3.castep castep_run_time=409.19 virial="8.96660204 -4.92305064 0.0065912 -4.92305064 15.24728321 -0.03699511 0.0065912 -0.03699511 0.1811134" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.01287620 0.06745423 1.61787542 0.00339400 -0.00166400 0.25201800 0.33606622 0.68106444 -0.37157477 +C 0.03928267 0.20597962 4.81007513 0.01174800 -0.00223500 0.74927000 -0.20580395 0.34363169 -0.07577877 +C 0.10378314 1.42094162 1.59552851 0.35016700 0.67453500 0.24853700 -0.33305415 -0.67481713 0.36350489 +C 1.24749170 0.86907942 4.80544654 0.66920200 0.32891000 0.74854900 0.20279188 -0.34987899 0.08384864 +4 +Lattice="2.3713 0.0 0.0 -1.220678 2.114278 0.0 0.0 0.412583 6.473131" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-633.045453 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 16 6" castep_file_name=4.castep castep_run_time=394.27 virial="7.78501617 1.82439309 0.00022119 1.82439309 1.57255354 -0.073384 0.00022119 -0.073384 0.1722636" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.10314575 1.61828275 0.00000000 0.00000000 0.25000000 0.31643052 0.50811013 -0.00025574 +C 0.00000000 0.30943725 4.85484825 0.00000000 0.00000000 0.75000000 -0.31643052 -0.50811013 0.00025574 +C -0.02335320 1.51266512 1.61828275 0.33333300 0.66666700 0.25000000 -0.31952031 -0.50352989 -0.00051076 +C 1.17397398 1.01419799 4.85484825 0.66666700 0.33333400 0.75000000 0.31952031 0.50352989 0.00051076 +4 +Lattice="2.369475 0.0 0.0 -1.174151 2.060203 0.0 0.0 0.0 6.55262" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.930099 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=5.castep castep_run_time=216.25 virial="9.16235081 -0.5824785 -0.0 -0.5824785 8.2685932 -0.0 -0.0 -0.0 0.0294304" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.00000000 1.63815500 0.00000000 0.00000000 0.25000000 -0.11550230 0.08927376 0.00000000 +C 0.00000000 0.00000000 4.91446500 0.00000000 0.00000000 0.75000000 0.11550230 -0.08927376 0.00000000 +C 0.00705885 1.37346935 1.63815500 0.33333400 0.66666700 0.25000000 0.11563687 -0.08937241 0.00000000 +C 1.18826751 0.68673365 4.91446500 0.66666700 0.33333300 0.75000000 -0.11563687 0.08937241 -0.00000000 +4 +Lattice="2.3713 0.0 0.0 -1.058763 2.121812 0.0 -0.224229 -0.521771 6.218784" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.838673 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 16 6" castep_file_name=7.castep castep_run_time=232.64 virial="7.87995424 -5.91070871 0.05663575 -5.91070871 0.74158541 0.14215971 0.05663575 0.14215971 0.6150685" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.04612338 -0.13320795 1.56764973 0.00403300 -0.00079100 0.25208300 0.22387450 1.66558298 -0.38389170 +C -0.13771191 -0.39601073 4.65940526 0.01170600 -0.00239200 0.74924700 -0.12837227 -0.89186170 -0.07456610 +C 0.06011858 1.29944704 1.54530564 0.34957400 0.67352900 0.24849000 -0.22259163 -1.66516701 0.37069824 +C 1.07062430 0.30667442 4.65477226 0.66898600 0.32859700 0.74850200 0.12708940 0.89144573 0.08775955 +4 +Lattice="2.438461 0.0 0.0 -1.18565 2.053606 0.0 0.374838 0.216413 6.309331" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-633.036808 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 17 6" castep_file_name=8.castep castep_run_time=248.44 virial="1.81450691 -1.71168641 -0.08466559 -1.71168641 7.83462608 -0.04869751 -0.08466559 -0.04869751 0.42844264" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.09370950 0.05410325 1.57733275 -0.00000000 -0.00000000 0.25000000 -0.27427073 -0.51014496 0.00013654 +C 0.28112850 0.16230975 4.73199825 -0.00000000 0.00000000 0.75000000 0.27427073 0.51014496 -0.00013654 +C 0.11609529 1.42317460 1.57733275 0.33333300 0.66666700 0.25000000 0.26696473 0.51029865 0.00071928 +C 1.51155371 0.84684440 4.73199825 0.66666700 0.33333300 0.75000000 -0.26696473 -0.51029865 -0.00071928 +4 +Lattice="2.3713 0.0 0.0 -1.18565 2.053606 0.0 -0.503309 -0.290586 6.399499" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.90263 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=11.castep castep_run_time=145.24 virial="9.06984846 0.00107076 0.09523225 0.00107076 9.0686118 0.05498236 0.09523225 0.05498236 0.27787527" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.12582725 -0.07264650 1.59987475 0.00000000 0.00000000 0.25000000 -0.00149792 -0.00086482 -0.00099499 +C -0.37748175 -0.21793950 4.79962425 0.00000000 0.00000000 0.75000000 0.00149792 0.00086482 0.00099499 +C -0.12582606 1.29642485 1.59987475 0.33333400 0.66666700 0.25000000 -0.00946228 -0.00546305 -0.00253316 +C 0.80816944 0.46659515 4.79962425 0.66666700 0.33333300 0.75000000 0.00946228 0.00546305 0.00253316 +4 +Lattice="2.3713 0.0 0.0 -1.165341 2.018432 0.0 0.453069 0.261579 6.225241" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.686657 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=12.castep castep_run_time=240.33 virial="9.79945096 -1.17634261 -0.10808227 -1.17634261 13.98972559 -0.06340569 -0.10808227 -0.06340569 0.55491841" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.11375064 0.06618396 1.55631025 0.00039600 0.00039100 0.25000000 -0.31010722 -0.56073783 0.00075296 +C 0.33931836 0.19539504 4.66893075 -0.00039600 -0.00039100 0.75000000 0.31010722 0.56073783 -0.00075296 +C 0.12632202 1.41022755 1.55631025 0.33293700 0.66627600 0.25000000 0.29888338 0.55593710 0.00219845 +C 1.53270598 0.86978345 4.66893075 0.66706300 0.33372400 0.75000000 -0.29888338 -0.55593710 -0.00219845 +4 +Lattice="2.4113 0.0 0.0 -1.15172 1.994838 0.0 0.525093 0.303162 6.555168" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.609309 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=13.castep castep_run_time=269.77 virial="5.89635648 -2.97838277 -0.0673878 -2.97838277 16.91826072 -0.03926404 -0.0673878 -0.03926404 0.05776564" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.13255871 0.07762775 1.63879200 0.00097300 0.00092100 0.25000000 -0.73901465 -1.43325207 -0.00004696 +C 0.39253314 0.22553625 4.91637600 -0.00097300 -0.00092000 0.75000000 0.73901465 1.43325207 0.00004696 +C 0.16594119 1.40384791 1.63879200 0.33236100 0.66574700 0.25000000 0.73035586 1.43196460 0.00125617 +C 1.61873307 0.89415408 4.91637600 0.66764000 0.33425400 0.75000000 -0.73035586 -1.43196460 -0.00125617 +4 +Lattice="2.363295 0.0 0.0 -1.263888 2.085299 0.0 -0.015799 -0.453692 6.409778" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.885229 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=14.castep castep_run_time=245.22 virial="9.50026511 4.63820733 0.00441356 4.63820733 5.36148661 0.07840151 0.00441356 0.07840151 0.24383115" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.00581756 -0.11436138 1.60244450 -0.00103100 -0.00045000 0.25000000 1.12212314 0.59468463 -0.00075930 +C -0.00998144 -0.33933062 4.80733350 0.00103100 0.00045000 0.75000000 -1.12212314 -0.59468463 0.00075930 +C -0.05691015 1.27771541 1.60244450 0.33436400 0.66711700 0.25000000 -1.12699392 -0.58879429 0.00107396 +C 1.14051815 0.35389159 4.80733350 0.66563600 0.33288300 0.75000000 1.12699392 0.58879429 -0.00107396 +4 +Lattice="2.402759 0.0 0.0 -1.173623 2.032775 0.0 -0.418904 -0.241854 6.45309" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.887885 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=15.castep castep_run_time=263.65 virial="5.94183107 -1.53219619 0.07224752 -1.53219619 11.44582198 0.04276496 0.07224752 0.04276496 0.1847886" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.10398332 -0.05930279 1.61327250 0.00058800 0.00057100 0.25000000 -0.37443509 -0.69141689 -0.00067634 +C -0.31492068 -0.18255121 4.83981750 -0.00058800 -0.00057100 0.75000000 0.37443509 0.69141689 0.00067634 +C -0.08696437 1.29355776 1.61327250 0.33274500 0.66609500 0.25000000 0.36745130 0.68884308 -0.00128115 +C 0.89719637 0.49736324 4.83981750 0.66725500 0.33390500 0.75000000 -0.36745130 -0.68884308 0.00128115 +4 +Lattice="2.261498 0.0 0.0 -1.095265 2.131316 0.0 0.393681 0.089973 6.148045" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.338451 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 16 6" castep_file_name=16.castep castep_run_time=236.31 virial="21.10509149 -2.17778956 -0.10581234 -2.17778956 1.86153329 -0.02925459 -0.10581234 -0.02925459 0.70560517" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.09886646 0.01927496 1.53701125 -0.00053400 -0.00151000 0.25000000 -0.56987217 2.14596990 -0.00157646 +C 0.29481454 0.07069804 4.61103375 0.00053400 0.00151000 0.75000000 0.56987217 -2.14596990 0.00157646 +C 0.12162892 1.44658958 1.53701125 0.33386700 0.66817700 0.25000000 0.57171932 -2.17181188 0.00066831 +C 1.43828282 0.77469942 4.61103375 0.66613200 0.33182300 0.75000000 -0.57171932 2.17181188 -0.00066831 +4 +Lattice="2.3713 0.0 0.0 -1.330946 1.962561 0.0 -0.083921 0.133479 6.405776" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.873117 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=17.castep castep_run_time=266.4 virial="11.6816316 8.4499397 0.0161043 8.4499397 23.14089134 -0.02624633 0.0161043 -0.02624633 0.18872238" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.02294377 0.03441187 1.60144400 -0.00053000 0.00053100 0.25000000 2.23599794 -1.18476723 -0.00106655 +C -0.06097723 0.09906713 4.80433200 0.00053000 -0.00053100 0.75000000 -2.23599794 1.18476723 0.00106655 +C -0.11587959 1.34070228 1.60144400 0.33386400 0.66613600 0.25000000 -2.24333277 1.18954715 -0.00113134 +C 1.07231259 0.75533772 4.80433200 0.66613600 0.33386400 0.75000000 2.24333277 -1.18954715 0.00113134 +4 +Lattice="2.346908 0.0 0.0 -1.18565 2.053606 0.0 0.0 0.0 6.170718" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.781694 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=18.castep castep_run_time=131.85 virial="11.95669052 0.72200838 -0.0 0.72200838 9.49296759 -0.0 -0.0 -0.0 0.61746319" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.00028095 -0.00050929 1.54267950 -0.00024500 -0.00024800 0.25000000 0.19009480 0.32094260 0.00000000 +C 0.00028095 0.00050929 4.62803850 0.00024500 0.00024800 0.75000000 -0.19009480 -0.32094260 -0.00000000 +C -0.00784855 1.36958065 1.54267950 0.33357900 0.66691500 0.25000000 -0.19071451 -0.32182957 -0.00000000 +C 1.16910655 0.68402535 4.62803850 0.66642100 0.33308500 0.75000000 0.19071451 0.32182957 0.00000000 +4 +Lattice="2.440884 0.0 0.0 -1.295848 1.924998 0.0 -0.553161 0.254978 6.396901" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.868577 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 18 6" castep_file_name=19.castep castep_run_time=284.12 virial="4.64047606 3.97262017 0.1002311 3.97262017 27.256506 -0.04448533 0.1002311 -0.04448533 0.25077379" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.13829025 0.06374450 1.59922525 -0.00000000 -0.00000000 0.25000000 0.84202987 -2.86978975 -0.00548667 +C -0.41487075 0.19123350 4.79767575 0.00000000 -0.00000000 0.75000000 -0.84202987 2.86978975 0.00548667 +C -0.18856087 1.34707522 1.59922525 0.33333300 0.66666600 0.25000000 -0.83599686 2.87576200 -0.00333301 +C 0.78043716 0.83289886 4.79767575 0.66666700 0.33333300 0.75000000 0.83599686 -2.87576200 0.00333301 +4 +Lattice="2.3713 0.0 0.0 -1.247546 1.944507 0.0 0.0 0.0 6.330071" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.906159 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 18 6" castep_file_name=20.castep castep_run_time=139.97 virial="11.76109255 3.61590146 -0.0 3.61590146 25.69983162 -0.0 -0.0 -0.0 0.2841403" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.00100379 0.00151283 1.58251775 -0.00001400 0.00077800 0.25000000 1.00359451 -2.03035189 0.00000000 +C 0.00100379 -0.00151283 4.74755325 0.00001400 -0.00077800 0.75000000 -1.00359451 2.03035189 0.00000000 +C -0.04026266 1.29482777 1.58251775 0.33334700 0.66589000 0.25000000 -1.00583583 2.04064038 0.00000000 +C 1.16401542 0.64968118 4.74755325 0.66665300 0.33411100 0.75000000 1.00583583 -2.04064038 0.00000000 +4 +Lattice="2.279687 0.0 0.0 -1.331518 1.934253 0.0 0.0 0.0 6.425834" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-630.506637 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="18 18 6" castep_file_name=22.castep castep_run_time=144.64 virial="24.75061685 12.62837397 -0.0 12.62837397 30.50239276 -0.0 -0.0 -0.0 0.08718576" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.00066333 -0.00006963 1.60645850 -0.00031200 -0.00003600 0.25000000 3.89700480 0.04880103 -0.00000000 +C 0.00066333 0.00006963 4.81937550 0.00031200 0.00003600 0.75000000 -3.89700480 -0.04880103 0.00000000 +C -0.12711954 1.28957034 1.60645850 0.33364500 0.66670200 0.25000000 -3.90831259 -0.05060755 0.00000000 +C 1.07528988 0.64468072 4.81937550 0.66635500 0.33329700 0.75000000 3.90831259 0.05060755 0.00000000 +4 +Lattice="2.311962 0.0 0.0 -1.18565 2.053606 0.0 0.0 0.0 6.425834" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.571597 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=23.castep castep_run_time=133.48 virial="16.39934978 1.84230686 -0.0 1.84230686 10.27670828 -0.0 -0.0 -0.0 0.16045688" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.00059072 -0.00111922 1.60645850 -0.00053500 -0.00054500 0.25000000 0.51200712 0.82907105 0.00000000 +C 0.00059072 0.00111922 4.81937550 0.00053500 0.00054500 0.75000000 -0.51200712 -0.82907105 0.00000000 +C -0.01918978 1.37019057 1.60645850 0.33386800 0.66721200 0.25000000 -0.51291003 -0.82971765 0.00000000 +C 1.14550059 0.68341749 4.81937550 0.66613200 0.33278900 0.75000000 0.51291003 0.82971765 0.00000000 +4 +Lattice="2.461089 0.0 0.0 -1.18565 2.053606 0.0 0.466056 0.269077 6.271119" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-633.027916 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 17 6" castep_file_name=24.castep castep_run_time=314.79 virial="-0.45361462 -2.2225394 -0.1065718 -2.2225394 7.47193256 -0.06169053 -0.1065718 -0.06169053 0.52791486" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.11651400 0.06726925 1.56777975 -0.00000000 -0.00000000 0.25000000 -0.32350343 -0.63924098 -0.00014404 +C 0.34954200 0.20180775 4.70333925 0.00000000 0.00000000 0.75000000 0.32350343 0.63924098 0.00014404 +C 0.14644245 1.43634060 1.56777975 0.33333300 0.66666700 0.25000000 0.31236266 0.63847720 0.00126198 +C 1.59505255 0.88634240 4.70333925 0.66666700 0.33333300 0.75000000 -0.31236266 -0.63847720 -0.00126198 +4 +Lattice="2.3713 0.0 0.0 -1.065372 2.118501 0.0 0.260405 -0.00247 6.49824" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.884873 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 16 6" castep_file_name=25.castep castep_run_time=217.93 virial="7.82749456 -6.26825088 -0.03768775 -6.26825088 1.53613534 0.00275529 -0.03768775 0.00275529 0.12203979" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.06510125 -0.00061750 1.62456000 -0.00000000 -0.00000000 0.25000000 -1.09000846 0.66865855 -0.00076675 +C 0.19530375 -0.00185250 4.87368000 -0.00000000 -0.00000000 0.75000000 1.09000846 -0.66865855 0.00076675 +C 0.14528544 1.41171721 1.62456000 0.33333300 0.66666700 0.25000000 1.09595217 -0.67480637 -0.00134955 +C 1.42104756 0.70431379 4.87368000 0.66666700 0.33333300 0.75000000 -1.09595217 0.67480637 0.00134955 +4 +Lattice="2.3713 0.0 0.0 -1.18565 2.053606 0.0 0.0 -0.503685 6.541196" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.85997 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=26.castep castep_run_time=268.11 virial="9.71625101 0.94924044 0.0325681 0.94924044 8.68210224 0.1018231 0.0325681 0.1018231 0.06307412" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00993456 -0.12868670 1.64825057 0.00375900 -0.00086100 0.25198000 1.61534024 1.29579831 -0.37464724 +C 0.03046172 -0.38244677 4.90121350 0.01161800 -0.00245600 0.74928400 -1.40464313 -0.35725144 -0.07761360 +C 0.03158453 1.25849917 1.62590584 0.35021400 0.67378900 0.24856400 -1.61436746 -1.28952812 0.37136856 +C 1.19650225 0.29750351 4.89658234 0.66881200 0.32847100 0.74857600 1.40367035 0.35098125 0.08089228 +4 +Lattice="2.48908 0.0 0.0 -1.118571 1.996358 0.0 0.0 0.0 6.597797" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.546737 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 17 6" castep_file_name=27.castep castep_run_time=133.4 virial="-1.75565017 -6.13275363 -0.0 -6.13275363 15.24927764 -0.0 -0.0 -0.0 0.00814818" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.00000000 1.64944925 0.00000000 0.00000000 0.25000000 -0.89785956 -1.45101340 -0.00000000 +C 0.00000000 0.00000000 4.94834775 0.00000000 0.00000000 0.75000000 0.89785956 1.45101340 0.00000000 +C 0.08397813 1.33090600 1.64944925 0.33333300 0.66666700 0.25000000 0.90312306 1.46026652 0.00000000 +C 1.28652975 0.66545400 4.94834775 0.66666700 0.33333400 0.75000000 -0.90312306 -1.46026652 0.00000000 +4 +Lattice="2.480636 0.0 0.0 -1.208047 2.092399 0.0 0.0 0.279671 6.419745" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-633.107353 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 16 6" castep_file_name=28.castep castep_run_time=235.32 virial="-2.76995272 -1.10135887 0.01964104 -1.10135887 1.9490673 -0.04243227 0.01964104 -0.04243227 0.25335741" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00993567 0.06715103 1.61789130 0.00323000 -0.00159200 0.25201800 0.99488105 0.68952452 -0.39089865 +C 0.03046134 0.20506954 4.81012876 0.01123700 -0.00214100 0.74927100 -0.86662618 0.08260873 -0.08011630 +C 0.05309740 1.48019981 1.59554416 0.34973300 0.67419800 0.24853700 -0.99595712 -0.68252935 0.38224112 +C 1.26192754 0.89795177 4.80549370 0.66897900 0.32909800 0.74854900 0.86770225 -0.08960391 0.08877383 +4 +Lattice="2.275301 0.0 0.0 -1.127839 1.953475 0.0 0.0 0.641459 6.393737" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.356894 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 18 6" castep_file_name=29.castep castep_run_time=282.2 virial="23.96665442 -0.61716313 -0.00339437 -0.61716313 26.2133131 -0.10774951 -0.00339437 -0.10774951 0.20651602" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.16036475 1.59843425 0.00000000 0.00000000 0.25000000 -0.17713658 -0.32832618 -0.00158667 +C 0.00000000 0.48109425 4.79530275 -0.00000000 -0.00000000 0.75000000 0.17713658 0.32832618 0.00158667 +C 0.00653987 1.46268207 1.59843425 0.33333300 0.66666700 0.25000000 0.17926229 0.34315078 -0.00324356 +C 1.14092101 1.13225389 4.79530275 0.66666700 0.33333400 0.75000000 -0.17926229 -0.34315078 0.00324356 +4 +Lattice="2.3713 0.0 0.0 -1.195145 2.070052 0.0 0.0 -0.378843 6.373243" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.966741 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=30.castep castep_run_time=263.83 virial="8.74204319 0.54003911 0.00049088 0.54003911 6.8970228 0.08016972 0.00049088 0.08016972 0.29384088" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.00024345 -0.09514339 1.59331075 -0.00020800 -0.00020900 0.25000000 0.13433062 0.22757663 0.00031241 +C 0.00024345 -0.28369961 4.77993225 0.00020800 0.00020900 0.75000000 -0.13433062 -0.22757663 -0.00031241 +C -0.00608774 1.28575725 1.59331075 0.33354100 0.66687600 0.25000000 -0.13465776 -0.22213750 0.00073214 +C 1.18224512 0.40545175 4.77993225 0.66646000 0.33312400 0.75000000 0.13465776 0.22213750 -0.00073214 +4 +Lattice="2.338292 0.0 0.0 -1.225743 2.029931 0.0 0.0 0.0 6.425834" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.572433 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=32.castep castep_run_time=222.23 virial="13.65889668 3.42284353 -0.0 3.42284353 13.09276755 -0.0 -0.0 -0.0 0.15988776" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.00119760 -0.00011165 1.60645850 -0.00054100 -0.00005500 0.25000000 0.93601691 0.14561596 0.00000000 +C 0.00119760 0.00011165 4.81937550 0.00054100 0.00005500 0.75000000 -0.93601691 -0.14561596 0.00000000 +C -0.03653258 1.35339966 1.60645850 0.33387500 0.66672200 0.25000000 -0.93699441 -0.14613676 0.00000000 +C 1.14908158 0.67653134 4.81937550 0.66612500 0.33327800 0.75000000 0.93699441 0.14613676 0.00000000 +4 +Lattice="2.293947 0.0 0.0 -1.282178 1.994764 0.0 0.0 0.0 6.425834" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.716592 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="18 17 6" castep_file_name=33.castep castep_run_time=146.77 virial="20.6300115 8.6227932 -0.0 8.6227932 19.76680879 -0.0 -0.0 -0.0 0.13641066" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.00169062 -0.00013564 1.60645850 -0.00077500 -0.00006800 0.25000000 2.51970649 0.55385498 0.00000000 +C 0.00169062 0.00013564 4.81937550 0.00077500 0.00006800 0.75000000 -2.51970649 -0.55385498 0.00000000 +C -0.08844690 1.32997898 1.60645850 0.33410800 0.66673500 0.25000000 -2.52997023 -0.55776945 0.00000000 +C 1.10021590 0.66478502 4.81937550 0.66589200 0.33326500 0.75000000 2.52997023 0.55776945 0.00000000 +4 +Lattice="2.3713 0.0 0.0 -1.18565 2.053606 0.0 -0.231464 -0.133636 6.351346" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.856958 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=34.castep castep_run_time=271.69 virial="9.69666408 0.94609088 0.08481491 0.94609088 8.65768932 0.05758474 0.08481491 0.05758474 0.29778988" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.04793269 -0.03617456 1.60078689 0.00378100 -0.00121400 0.25203900 1.61184043 1.29582258 -0.37442976 +C -0.14313880 -0.10490931 4.75882856 0.01160900 -0.00232800 0.74926300 -1.40128259 -0.35467472 -0.07735017 +C -0.02628320 1.35101137 1.57844921 0.35019700 0.67404500 0.24852200 -1.61406689 -1.29876850 0.36738602 +C 1.02290472 0.57504068 4.75419208 0.66879600 0.32872500 0.74853300 1.40350905 0.35762063 0.08439391 +4 +Lattice="2.357443 0.0 0.0 -1.087215 2.107374 0.0 0.0 0.0 6.275397" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.874952 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 16 6" castep_file_name=35.castep castep_run_time=108.24 virial="9.74114388 -5.08339146 -0.0 -5.08339146 2.84981008 -0.0 -0.0 -0.0 0.43990459" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00192829 -0.00163111 1.56884925 0.00046100 -0.00077400 0.25000000 -1.18790109 0.88490466 0.00000000 +C -0.00192829 0.00163111 4.70654775 -0.00046100 0.00077400 0.75000000 1.18790109 -0.88490466 0.00000000 +C 0.05907726 1.40654781 1.56884925 0.33287300 0.66744100 0.25000000 1.19406728 -0.89150078 0.00000000 +C 1.21115074 0.70082619 4.70654775 0.66712700 0.33255900 0.75000000 -1.19406728 0.89150078 0.00000000 +4 +Lattice="2.3713 0.0 0.0 -1.18565 2.053606 0.0 0.299926 0.173162 6.416495" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.858773 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=36.castep castep_run_time=260.55 virial="9.70468127 0.94618002 -0.03425297 0.94618002 8.6661967 -0.00712164 -0.03425297 -0.00712164 0.20744077" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.08491693 0.04052479 1.61707865 0.00317600 -0.00151700 0.25201900 1.61349849 1.29636916 -0.37496733 +C 0.25540662 0.12518814 4.80768721 0.01182900 -0.00221900 0.74927000 -1.40258878 -0.35582494 -0.07713295 +C 0.10656711 1.42770976 1.59473642 0.35063700 0.67426400 0.24853700 -1.61550944 -1.29902615 0.36804033 +C 1.42144521 0.80513939 4.80305450 0.66923100 0.32894300 0.74854800 1.40459973 0.35848193 0.08405995 +4 +Lattice="2.349394 0.0 0.0 -1.159951 2.068231 0.0 0.360898 0.2126 6.465405" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.868831 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=37.castep castep_run_time=519.45 virial="11.31038533 -0.82864465 -0.06708338 -0.82864465 7.61240665 -0.03705251 -0.06708338 -0.03705251 0.1571352" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.09022450 0.05315000 1.61635125 -0.00000000 0.00000000 0.25000000 -0.17225432 0.36653677 0.00031389 +C 0.27067350 0.15945000 4.84905375 0.00000000 -0.00000000 0.75000000 0.17225432 -0.36653677 -0.00031389 +C 0.10005400 1.43197136 1.61635125 0.33333300 0.66666700 0.25000000 0.16725216 -0.37002896 0.00087529 +C 1.45028700 0.84885964 4.84905375 0.66666700 0.33333300 0.75000000 -0.16725216 0.37002896 -0.00087529 +4 +Lattice="2.3713 0.0 0.0 -1.18565 2.053606 0.0 0.0 0.0 6.183519" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.894125 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=38.castep castep_run_time=29.29 virial="9.04309695 0.0 -0.0 0.0 9.04309657 0.0 -0.0 0.0 0.60317237" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.00000000 1.54587975 0.00000000 0.00000000 0.25000000 0.00000000 -0.00000000 0.00000000 +C 0.00000000 0.00000000 4.63763925 0.00000000 0.00000000 0.75000000 -0.00000000 0.00000000 0.00000000 +C -0.00000119 1.36907135 1.54587975 0.33333300 0.66666700 0.25000000 -0.00000000 0.00000000 0.00000000 +C 1.18565119 0.68453465 4.63763925 0.66666700 0.33333300 0.75000000 0.00000000 -0.00000000 -0.00000000 +4 +Lattice="2.415222 0.0 0.0 -1.18565 2.053606 0.0 0.0 -0.479047 6.307035" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-633.01466 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 17 6" castep_file_name=40.castep castep_run_time=256.87 virial="4.22677978 -1.16125361 -0.00322234 -1.16125361 8.22384728 0.11065269 -0.00322234 0.11065269 0.4324472" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 -0.11976175 1.57675875 -0.00000000 -0.00000000 0.25000000 -0.20462121 -0.35407311 0.00209234 +C 0.00000000 -0.35928525 4.73027625 0.00000000 0.00000000 0.75000000 0.20462121 0.35407311 -0.00209234 +C 0.01463947 1.24930960 1.57675875 0.33333300 0.66666700 0.25000000 0.20446407 0.36747989 0.00315941 +C 1.21493253 0.32524940 4.73027625 0.66666700 0.33333300 0.75000000 -0.20446407 -0.36747989 -0.00315941 +4 +Lattice="2.266499 0.0 0.0 -1.18565 2.053606 0.0 0.0 0.0 6.425834" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.152858 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=41.castep castep_run_time=128.85 virial="22.48870716 3.44038983 -0.0 3.44038983 11.42951909 -0.0 -0.0 -0.0 0.14278523" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.00079135 -0.00158538 1.60645850 -0.00075300 -0.00077200 0.25000000 1.00658735 1.55529049 0.00000000 +C 0.00079135 0.00158538 4.81937550 0.00075300 0.00077200 0.75000000 -1.00658735 -1.55529049 -0.00000000 +C -0.03414347 1.37065674 1.60645850 0.33408600 0.66743900 0.25000000 -1.00972199 -1.55693726 0.00000000 +C 1.11499247 0.68294926 4.81937550 0.66591400 0.33256100 0.75000000 1.00972199 1.55693726 -0.00000000 +4 +Lattice="2.3713 0.0 0.0 -1.18565 2.053606 0.0 -0.35848 -0.206969 6.412488" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.905662 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=42.castep castep_run_time=137.0 virial="9.07657432 0.00077103 0.07105554 0.00077103 9.07568362 0.04102387 0.07105554 0.04102387 0.231774" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.08962000 -0.05174225 1.60312200 0.00000000 0.00000000 0.25000000 -0.00053042 -0.00030624 -0.00035051 +C -0.26886000 -0.15522675 4.80936600 0.00000000 0.00000000 0.75000000 0.00053042 0.00030624 0.00035051 +C -0.08962119 1.31732910 1.60312200 0.33333300 0.66666700 0.25000000 -0.00507602 -0.00293064 -0.00090986 +C 0.91679000 0.52930995 4.80936600 0.66666700 0.33333400 0.75000000 0.00507602 0.00293064 0.00090986 +4 +Lattice="2.3713 0.0 0.0 -1.18565 2.053606 0.0 0.05824 0.033625 6.442324" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.909154 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=43.castep castep_run_time=143.79 virial="9.08562735 -2.291e-05 -0.01177489 -2.291e-05 9.08565339 -0.00679824 -0.01177489 -0.00679824 0.16182496" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.01456000 0.00840625 1.61058100 -0.00000000 -0.00000000 0.25000000 -0.00001168 -0.00000674 0.00000183 +C 0.04368000 0.02521875 4.83174300 0.00000000 0.00000000 0.75000000 0.00001168 0.00000674 -0.00000183 +C 0.01455881 1.37747760 1.61058100 0.33333300 0.66666700 0.25000000 -0.00013471 -0.00007778 0.00000345 +C 1.22933119 0.70975340 4.83174300 0.66666700 0.33333300 0.75000000 0.00013471 0.00007778 -0.00000345 +4 +Lattice="2.38478 0.0 0.0 -1.173927 2.033302 0.0 0.0 0.148346 6.277296" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.842781 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=44.castep castep_run_time=253.41 virial="7.98794492 -1.00964948 0.0006522 -1.00964948 11.55688838 -0.03879148 0.0006522 -0.03879148 0.41954839" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.03708650 1.56932400 0.00000000 0.00000000 0.25000000 -0.20043998 -0.36570655 -0.00004324 +C 0.00000000 0.11125950 4.70797200 0.00000000 0.00000000 0.75000000 0.20043998 0.36570655 0.00004324 +C 0.01230748 1.39262184 1.56932400 0.33333300 0.66666700 0.25000000 0.20096662 0.36792875 -0.00011516 +C 1.19854552 0.78902616 4.70797200 0.66666700 0.33333300 0.75000000 -0.20096662 -0.36792875 0.00011516 +4 +Lattice="2.3713 0.0 0.0 -1.189577 2.051334 0.0 -0.246145 0.454992 6.404978" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.893471 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=45.castep castep_run_time=260.34 virial="9.11851576 0.22374642 0.04701895 0.22374642 9.38070888 -0.08755664 0.04701895 -0.08755664 0.25749211" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.06163595 0.11380544 1.60124450 -0.00002800 0.00002800 0.25000000 0.05788599 -0.03234076 -0.00003445 +C -0.18450905 0.34118656 4.80373350 0.00002800 -0.00002800 0.75000000 -0.05788599 0.03234076 0.00003445 +C -0.06405573 1.48124725 1.60124450 0.33336100 0.66663900 0.25000000 -0.04947215 0.03796867 -0.00015739 +C 0.99963373 1.02507875 4.80373350 0.66663900 0.33336100 0.75000000 0.04947215 -0.03796867 0.00015739 +4 +Lattice="2.31796 0.0 0.0 -1.264483 2.006028 0.0 0.0 0.0 6.334093" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.015056 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=47.castep castep_run_time=337.61 virial="18.14539639 7.7202548 0.0663373 7.7202548 16.94829124 0.03890288 0.0663373 0.03890288 0.25920863" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00993413 -0.00276431 1.59647647 0.00353400 -0.00137800 0.25204500 3.57808789 1.84067321 -0.34305189 +C 0.03046085 -0.00468207 4.74588886 0.01186800 -0.00233400 0.74926100 -3.24568286 -0.72337347 -0.07141376 +C -0.03875140 1.35270079 1.57413612 0.35113300 0.67431800 0.24851800 -3.58508612 -1.84285201 0.33579929 +C 1.13466455 0.65940748 4.74125230 0.66882800 0.32871300 0.74852900 3.25268109 0.72555227 0.07866635 +4 +Lattice="2.400917 0.0 0.0 -1.210372 2.032461 0.0 0.0 0.0 6.425834" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.896612 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=48.castep castep_run_time=133.58 virial="6.2249276 0.53048654 -0.0 0.53048654 11.38378213 -0.0 -0.0 -0.0 0.18517534" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.00000000 1.60645850 0.00000000 0.00000000 0.25000000 0.10028054 -0.52500036 0.00000000 +C 0.00000000 0.00000000 4.81937550 0.00000000 0.00000000 0.75000000 -0.10028054 0.52500036 0.00000000 +C -0.00661020 1.35497468 1.60645850 0.33333300 0.66666700 0.25000000 -0.10039873 0.52617657 0.00000000 +C 1.19715520 0.67748632 4.81937550 0.66666700 0.33333300 0.75000000 0.10039873 -0.52617657 0.00000000 +4 +Lattice="2.463456 0.0 0.0 -1.18565 2.053606 0.0 0.0 0.393255 6.413789" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-633.027838 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 17 6" castep_file_name=49.castep castep_run_time=249.56 virial="-0.74898144 -2.3408511 0.00533084 -2.3408511 7.68325527 -0.08391301 0.00533084 -0.08391301 0.26564016" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00150482 0.10043923 1.60344725 0.00110900 0.00103500 0.25000000 -0.49156111 -0.92429779 -0.00157000 +C -0.00150482 0.29281577 4.81034175 -0.00110900 -0.00103500 0.75000000 0.49156111 0.92429779 0.00157000 +C 0.02921381 1.46525757 1.60344725 0.33222400 0.66563100 0.25000000 0.49141914 0.93424577 -0.00205347 +C 1.24859219 0.98160343 4.81034175 0.66777600 0.33436900 0.75000000 -0.49141914 -0.93424577 0.00205347 +4 +Lattice="2.47997 0.0 0.0 -1.18565 2.053606 0.0 0.0 0.06353 6.603343" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-633.024085 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 17 6" castep_file_name=50.castep castep_run_time=469.09 virial="-2.21161688 -2.61943729 0.00058373 -2.61943729 7.24173773 -0.01083919 0.00058373 -0.01083919 0.01067757" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00000000 0.01588250 1.65083575 -0.00000000 -0.00000000 0.25000000 -0.34586914 -0.73036105 -0.00019663 +C 0.00000000 0.04764750 4.95250725 -0.00000000 -0.00000000 0.75000000 0.34586914 0.73036105 0.00019663 +C 0.03622211 1.38495385 1.65083575 0.33333300 0.66666700 0.25000000 0.34562388 0.73418851 -0.00018982 +C 1.25809789 0.73218215 4.95250725 0.66666700 0.33333300 0.75000000 -0.34562388 -0.73418851 0.00018982 +4 +Lattice="2.398523 0.0 0.0 -1.180965 2.045492 0.0 0.0 -0.128692 6.730214" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.92453 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 5" castep_file_name=1.castep castep_run_time=452.82 virial="6.74537049 -0.14369914 0.02490394 -0.14369914 9.18448676 0.03713592 0.02490394 0.03713592 -0.13682609" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00993495 -0.03493873 1.69550916 0.00353600 -0.00123100 0.25192500 1.33747642 0.94031213 -0.37931048 +C 0.03046053 -0.10120156 5.04297627 0.01155100 -0.00233300 0.74930400 -1.15148064 -0.00263545 -0.07883580 +C 0.04378159 1.34683791 1.67316485 0.35015300 0.67408300 0.24860500 -1.33578324 -0.94007076 0.37634221 +C 1.21621190 0.57604301 5.03834588 0.66891700 0.32871500 0.74861600 1.14978746 0.00239408 0.08180407 +4 +Lattice="2.334586 0.0 0.0 -1.262842 2.187308 0.0 -0.179711 -0.103756 6.395155" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.736191 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 16 6" castep_file_name=2.castep castep_run_time=255.1 virial="10.53402007 4.95792817 0.03785185 4.95792817 -5.38532415 0.02073557 0.03785185 0.02073557 0.28593965" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.04492775 -0.02593900 1.59878875 -0.00000000 0.00000000 0.25000000 0.86261619 1.06586935 -0.00297609 +C -0.13478325 -0.07781700 4.79636625 0.00000000 -0.00000000 0.75000000 -0.86261619 -1.06586935 0.00297609 +C -0.10862828 1.43226706 1.59878875 0.33333300 0.66666700 0.25000000 -0.87449010 -1.07788474 -0.00238827 +C 1.00065895 0.65128494 4.79636625 0.66666600 0.33333300 0.75000000 0.87449010 1.07788474 0.00238827 +4 +Lattice="2.458629 0.0 0.0 -1.230259 2.112516 0.0 0.0 0.0 6.815221" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-633.175234 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 16 5" castep_file_name=3.castep castep_run_time=163.29 virial="-1.26521158 -0.00014957 -0.0 -0.00014957 0.33432748 -0.0 -0.0 -0.0 -0.1578694" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.00003221 0.00055348 1.70380525 0.00011800 0.00026200 0.25000000 -0.00000000 -0.15275398 0.00000000 +C 0.00003221 -0.00055348 5.11141575 -0.00011800 -0.00026200 0.75000000 0.00000000 0.15275398 0.00000000 +C -0.00059746 1.40778911 1.70380525 0.33321500 0.66640400 0.25000000 0.00000000 0.15408474 0.00000000 +C 1.22896746 0.70472689 5.11141575 0.66678500 0.33359600 0.75000000 -0.00000000 -0.15408474 0.00000000 +4 +Lattice="2.462516 0.0 0.0 -1.052006 2.206705 0.0 0.222466 -0.014154 6.62082" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.626013 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 16 6" castep_file_name=4.castep castep_run_time=264.73 virial="-2.55804596 -8.02580794 -0.03729978 -8.02580794 -8.48513195 0.0022197 -0.03729978 0.0022197 0.04272476" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.06026389 -0.00544068 1.65520500 0.00151900 -0.00086200 0.25000000 -1.21591360 0.67475170 -0.00200549 +C 0.16220211 -0.00871332 4.96561500 -0.00151900 0.00086200 0.75000000 1.21591360 -0.67475170 0.00200549 +C 0.17046927 1.46950108 1.65520500 0.33181400 0.66752900 0.25000000 1.22614067 -0.68043715 -0.00183081 +C 1.46250673 0.72304992 4.96561500 0.66818600 0.33247100 0.75000000 -1.22614067 0.68043715 0.00183081 +4 +Lattice="2.444639 0.0 0.0 -1.341454 1.928388 0.0 0.0 0.0 6.624571" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-631.788098 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 18 6" castep_file_name=5.castep castep_run_time=142.57 virial="4.25767935 6.3887213 -0.0 6.3887213 27.1673815 -0.0 -0.0 -0.0 -0.06674082" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.00178405 0.00147522 1.65614275 -0.00031000 0.00076500 0.25000000 1.53943890 -2.91486304 0.00000000 +C 0.00178405 -0.00147522 4.96842825 0.00031000 -0.00076500 0.75000000 -1.53943890 2.91486304 0.00000000 +C -0.07763887 1.28411550 1.65614275 0.33364300 0.66590100 0.25000000 -1.54444528 2.92520735 0.00000000 +C 1.18082387 0.64427250 4.96842825 0.66635700 0.33409900 0.75000000 1.54444528 -2.92520735 -0.00000000 +4 +Lattice="2.444639 0.0 0.0 -1.253686 2.171449 0.0 0.0 0.373074 6.614058" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-633.045488 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 16 6" castep_file_name=6.castep castep_run_time=262.26 virial="-0.44214038 1.95194651 0.02462946 1.95194651 -5.82939102 -0.03030336 0.02462946 -0.03030336 0.03688009" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00993418 0.09050295 1.66646483 0.00323800 -0.00161000 0.25195800 1.38857901 1.18379553 -0.38728857 +C 0.03046169 0.27512246 4.95586075 0.01141700 -0.00203500 0.74929200 -1.22046136 -0.52344790 -0.08110103 +C 0.01067295 1.55624976 1.64412254 0.35000300 0.67397900 0.24858000 -1.39121845 -1.18001279 0.38259080 +C 1.22271615 0.99435357 4.95123091 0.66904100 0.32930700 0.74859200 1.22310080 0.51966516 0.08579880 +4 +Lattice="2.444639 0.0 0.0 -1.222319 2.11712 0.0 -0.377405 -0.217895 6.854849" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-633.176785 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 16 5" castep_file_name=7.castep castep_run_time=222.76 virial="0.00433543 -0.02053875 0.03836385 -0.02053875 0.02805151 0.02214945 0.03836385 0.02214945 -0.17047424" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.09435125 -0.05447375 1.71371225 0.00000000 -0.00000000 0.25000000 -0.01011138 -0.00583781 -0.00092080 +C -0.28305375 -0.16342125 5.14113675 -0.00000000 0.00000000 0.75000000 0.01011138 0.00583781 0.00092080 +C -0.09435214 1.35694029 1.71371225 0.33333300 0.66666700 0.25000000 0.00595020 0.00343535 -0.00116961 +C 0.93926714 0.54228471 5.14113675 0.66666700 0.33333300 0.75000000 -0.00595020 -0.00343535 0.00116961 +4 +Lattice="2.505869 0.0 0.0 -1.222319 2.11712 0.0 0.0 -0.513657 6.388248" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-633.086203 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 16 6" castep_file_name=8.castep castep_run_time=460.97 virial="-5.78781559 -1.43038508 -0.00810196 -1.43038508 -0.78912884 0.10752268 -0.00810196 0.10752268 0.36475826" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00123312 -0.12657871 1.59706200 0.00091500 0.00086700 0.25000000 -0.25216847 -0.44805897 0.00100213 +C -0.00123312 -0.38707829 4.79118600 -0.00091500 -0.00086700 0.75000000 0.25216847 0.44805897 -0.00100213 +C 0.01917719 1.28116213 1.59706200 0.33241800 0.66579900 0.25000000 0.25123500 0.46110125 0.00322391 +C 1.26437281 0.32230087 4.79118600 0.66758200 0.33420100 0.75000000 -0.25123500 -0.46110125 -0.00322391 +4 +Lattice="2.391445 0.0 0.0 -1.222319 2.11712 0.0 0.0 -0.564687 6.804244" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-633.048656 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 16 5" castep_file_name=10.castep castep_run_time=259.55 virial="6.13242076 2.14281199 0.03243095 2.14281199 0.77123519 0.08533284 0.03243095 0.08533284 -0.14579402" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00993376 -0.14393638 1.71401628 0.00374600 -0.00079800 0.25190400 1.68569269 1.47464051 -0.38248393 +C 0.03046138 -0.42819936 5.09850168 0.01151300 -0.00239600 0.74931200 -1.48560026 -0.68449163 -0.08015167 +C 0.01385394 1.28558946 1.69167114 0.35005800 0.67354800 0.24862000 -1.68684891 -1.46962719 0.38131512 +C 1.19770879 0.27292227 5.09386799 0.66878000 0.32859000 0.74863100 1.48675648 0.67947831 0.08132048 +4 +Lattice="2.449018 0.0 0.0 -1.218528 2.119304 0.0 -0.536127 0.234875 6.598662" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-633.176381 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 16 6" castep_file_name=11.castep castep_run_time=243.05 virial="-0.46398377 -0.31851949 0.07484985 -0.31851949 -0.33341679 -0.0342645 0.07484985 -0.0342645 0.06449066" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.13383078 0.05877385 1.64966550 0.00009500 0.00002600 0.25000000 -0.06663035 -0.01018714 -0.00184707 +C -0.40229622 0.17610115 4.94899650 -0.00009500 -0.00002600 0.75000000 0.06663035 0.01018714 0.00184707 +C -0.13024661 1.47153369 1.64966550 0.33323800 0.66664100 0.25000000 0.07179997 0.00475327 0.00033105 +C 0.82460961 0.88264531 4.94899650 0.66676200 0.33335900 0.75000000 -0.07179997 -0.00475327 -0.00033105 +4 +Lattice="2.444639 0.0 0.0 -1.389228 1.992181 0.0 0.0 0.0 6.624571" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.254845 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="17 17 6" castep_file_name=12.castep castep_run_time=284.25 virial="4.0276994 9.5457845 0.05750227 9.5457845 16.67656394 0.01286623 0.05750227 0.01286623 -0.04292866" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00993444 -0.00276515 1.66909379 0.00327500 -0.00138800 0.25195500 3.12453010 0.46924642 -0.36266779 +C 0.03046024 -0.00468362 4.96374468 0.01112400 -0.00235100 0.74929300 -2.85302761 0.56926323 -0.07497109 +C -0.07968886 1.34346909 1.64675573 0.35063100 0.67437100 0.24858300 -3.13369627 -0.46598629 0.35862106 +C 1.17753543 0.65479204 4.95911410 0.66846200 0.32868100 0.74859400 2.86219377 -0.57252337 0.07901782 +4 +Lattice="2.444639 0.0 0.0 -1.202816 2.083339 0.0 0.0 0.416884 6.611441" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-633.142127 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 17 6" castep_file_name=13.castep castep_run_time=267.67 virial="0.58545212 -1.01358815 0.00211465 -1.01358815 4.06202773 -0.06421246 0.00211465 -0.06421246 0.02136738" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00063651 0.10523142 1.65286025 0.00049900 0.00048500 0.25000000 -0.21880504 -0.37042416 -0.00110292 +C -0.00063651 0.31165258 4.95858075 -0.00049900 -0.00048500 0.75000000 0.21880504 0.37042416 0.00110292 +C 0.01236581 1.49210186 1.65286025 0.33283400 0.66618100 0.25000000 0.21807616 0.37725888 -0.00147331 +C 1.22945719 1.00812114 4.95858075 0.66716600 0.33381900 0.75000000 -0.21807616 -0.37725888 0.00147331 +4 +Lattice="2.481332 0.0 0.0 -1.276507 2.210975 0.0 0.0 -0.047442 6.624401" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.901677 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 16 6" castep_file_name=15.castep castep_run_time=278.31 virial="-4.79272978 1.55766588 -2.382e-05 1.55766588 -10.14508257 0.00734813 -2.382e-05 0.00734813 0.03626134" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.00126046 -0.01454241 1.65610025 -0.00113200 -0.00121300 0.25000000 0.23490312 0.39699032 0.00005701 +C 0.00126046 -0.03289959 4.96830075 0.00113200 0.00121300 0.75000000 -0.23490312 -0.39699032 -0.00005701 +C -0.02263479 1.46480548 1.65610025 0.33446500 0.66788000 0.25000000 -0.23711398 -0.39652892 0.00000428 +C 1.22745979 0.69872752 4.96830075 0.66553500 0.33212000 0.75000000 0.23711398 0.39652892 -0.00000428 +4 +Lattice="2.537464 0.0 0.0 -1.222319 2.11712 0.0 0.0 0.0 6.952482" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.986926 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 16 5" castep_file_name=16.castep castep_run_time=160.72 virial="-8.40239942 -2.04927326 -0.0 -2.04927326 -1.07309592 -0.0 -0.0 -0.0 -0.21834607" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.00204697 0.00280095 1.73812050 0.00144400 0.00132300 0.25000000 -0.32399992 -0.61319068 0.00000000 +C -0.00204697 -0.00280095 5.21436150 -0.00144400 -0.00132300 0.75000000 0.32399992 0.61319068 -0.00000000 +C 0.02889500 1.40861097 1.73812050 0.33188900 0.66534300 0.25000000 0.32380983 0.61460422 -0.00000000 +C 1.28625000 0.70850903 5.21436150 0.66811100 0.33465700 0.75000000 -0.32380983 -0.61460422 0.00000000 +4 +Lattice="2.514573 0.0 0.0 -1.259969 2.182331 0.0 -0.190764 -0.110138 6.620908" Properties=species:S:1:pos:R:3:frac_pos:R:3:force:R:3 energy=-632.952494 config_type=bulk_cryst detailed_ct=dist_graphite task=SinglePoint cut_off_energy="650 eV" spin_polarized=F opt_strategy=speed xc_functional=LDA elec_energy_tol=1e-08 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=0.15 mix_history_length=20 nextra_bands=8 kpoints_mp_grid="16 16 6" castep_file_name=17.castep castep_run_time=273.47 virial="-7.41316736 0.07494229 0.03161084 0.07494229 -7.85482448 0.0167574 0.03161084 0.0167574 0.03967365" cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.04769100 -0.02753450 1.65522700 0.00000000 0.00000000 0.25000000 -0.00962252 0.02344921 -0.00048980 +C -0.14307300 -0.08260350 4.96568100 0.00000000 0.00000000 0.75000000 0.00962252 -0.02344921 0.00048980 +C -0.04948059 1.42735356 1.65522700 0.33333300 0.66666700 0.25000000 0.00563243 -0.02264685 -0.00050333 +C 1.11331808 0.64483944 4.96568100 0.66666600 0.33333300 0.75000000 -0.00563243 0.02264685 0.00050333 diff --git a/tests/resources/carbon_reduced_20.xyz b/tests/resources/carbon_reduced_20.xyz deleted file mode 100644 index ffa735a96..000000000 --- a/tests/resources/carbon_reduced_20.xyz +++ /dev/null @@ -1,1320 +0,0 @@ -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 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 -0.47134139 -0.04477359 0.48310145 6 -0.04969900 -0.00472100 0.05093900 -2.20205837 -2.01765205 -0.15904453 -C 0.54935612 0.22527158 2.38797544 6 0.05792500 0.02375300 0.25179200 1.02614224 1.48376855 -0.56793925 -C 0.00229511 0.65396377 4.48322965 6 0.00024200 0.06895500 0.47271900 3.28920068 2.02660427 0.96432705 -C -0.06914727 0.01284123 6.91309557 6 -0.00729100 0.00135400 0.72892800 -1.19053788 1.48881743 -0.57238364 -C 0.17440931 2.59647944 0.60208672 6 0.01839000 0.27377700 0.06348500 -0.03386731 2.38572095 3.60431572 -C -0.08619936 2.51130435 2.10596156 6 -0.00908900 0.26479600 0.22205600 1.73878682 -1.31527992 -4.43509855 -C -0.40812157 1.93352491 4.80789272 6 -0.04303300 0.20387400 0.50695200 -1.91744613 -2.21194643 -0.53485263 -C 0.12346168 2.40935219 7.47606112 6 0.01301800 0.25404600 0.78828800 -0.41942147 -1.50425310 -0.27135499 -C 0.26444965 4.65280216 0.60983509 6 0.02788400 0.49059900 0.06430200 0.13902909 -1.78513039 1.19908889 -C -0.33478241 5.37819882 2.42632841 6 -0.03530000 0.56708600 0.25583600 -0.45020445 1.03648438 -1.65667893 -C 0.31992111 4.64713077 4.41334264 6 0.03373300 0.49000100 0.46535000 4.67090909 0.32639588 0.74413162 -C -0.31085448 5.00483582 7.50619153 6 -0.03277700 0.52771800 0.79146500 -4.41121043 2.53889252 0.00408531 -C -0.24370832 7.37313212 -0.18823686 6 -0.02569700 0.77743500 -0.01984800 -4.49623640 1.38529392 0.49587303 -C 0.32532694 6.91830224 2.16640259 6 0.03430300 0.72947700 0.22842900 -1.64098095 -3.20005984 1.29837057 -C 0.53293946 7.43218850 4.64029287 6 0.05619400 0.78366200 0.48928000 3.42209453 -0.99841582 -0.44596363 -C -0.63803079 7.04271231 7.19620009 6 -0.06727500 0.74259500 0.75877900 -3.32417698 -1.24820907 1.25348681 -C 2.05510878 -0.37562966 -0.34946352 6 0.21669400 -0.03960700 -0.03684800 2.26551932 -3.42091853 -1.07084957 -C 2.41589610 0.60139440 2.30104582 6 0.25473600 0.06341200 0.24262600 -2.22956543 2.64603491 0.46024683 -C 1.92840359 0.57279089 4.77844514 6 0.20333400 0.06039600 0.50384700 -0.76732180 1.95038256 0.24575148 -C 2.31810739 0.02556865 6.82457265 6 0.24442500 0.00269600 0.71959400 0.44672073 2.88015890 -0.22226896 -C 2.39477541 2.58062232 0.41996699 6 0.25250900 0.27210500 0.04428200 -1.75958061 3.53512226 -0.31713504 -C 2.09882965 2.21111928 2.15013767 6 0.22130400 0.23314400 0.22671400 0.47469909 -2.79574226 -3.00556346 -C 2.92364626 2.24819192 4.45061445 6 0.30827400 0.23705300 0.46928000 3.06999844 -2.13497894 0.86599020 -C 2.26511124 1.94747576 7.50929278 6 0.23883700 0.20534500 0.79179200 -0.67515159 -1.01766719 -0.17868906 -C 2.33117623 3.87660013 -0.43474294 6 0.24580300 0.40875500 -0.04584000 -0.24118731 -3.11190168 2.26473253 -C 2.49284863 5.06023140 2.25646190 6 0.26285000 0.53355900 0.23792500 1.12966005 0.31487766 0.16241739 -C 1.71770880 4.53774323 5.01443355 6 0.18111800 0.47846700 0.52873000 -4.26562879 0.08006657 -0.96057072 -C 2.29163777 4.48978304 7.02786998 6 0.24163400 0.47341000 0.74103000 1.59585771 1.44539894 -0.84738680 -C 2.70085947 7.33807955 -0.37203525 6 0.28478300 0.77373900 -0.03922800 -0.81873162 3.99735754 -1.37956061 -C 2.97248846 7.60436908 2.37779919 6 0.31342400 0.80181700 0.25071900 -2.59344027 -2.67037349 -0.19799699 -C 1.89279147 7.22436734 4.87302829 6 0.19957900 0.76174900 0.51382000 -3.12064316 -0.11649180 2.08404624 -C 2.28136668 6.79100905 6.89149119 6 0.24055100 0.71605500 0.72665000 1.96427936 -0.39049936 -0.81355711 -C 4.67959424 -0.30715575 -0.43612759 6 0.49342400 -0.03238700 -0.04598600 -0.55228550 -0.12414285 -0.58943051 -C 4.48430133 0.03370586 2.31240755 6 0.47283200 0.00355400 0.24382400 -2.55644910 -3.56836693 0.24491201 -C 4.99005987 0.23643415 4.77892882 6 0.52616000 0.02493000 0.50389800 -0.09203109 1.20588613 2.90388883 -C 4.46610169 0.03584922 6.57018544 6 0.47091300 0.00378000 0.69277100 -0.93831882 -0.87622283 -1.45527511 -C 4.85748414 2.26111851 -0.48604147 6 0.51218100 0.23841600 -0.05124900 2.70623866 -0.36047592 -3.99285597 -C 4.93151563 2.67758593 2.40353855 6 0.51998700 0.28232900 0.25343300 1.38220103 4.70229079 1.31572576 -C 4.41426258 2.32751544 4.61355769 6 0.46544700 0.24541700 0.48646100 -4.09513123 -1.19887613 -2.12968327 -C 4.54754960 2.10836099 7.55849536 6 0.47950100 0.22230900 0.79698000 -0.46901712 -0.84374269 4.36526973 -C 4.86803026 4.98618095 -0.14821472 6 0.51329300 0.52575100 -0.01562800 2.57993199 5.06840663 0.89608687 -C 4.76985271 4.36303992 2.34156113 6 0.50294100 0.46004600 0.24689800 -1.45651425 -3.60042355 3.10968318 -C 4.74738530 4.76867671 4.24342871 6 0.50057200 0.50281700 0.44743400 1.86362997 0.26891592 -2.25341044 -C 4.48373230 4.97051351 6.82486665 6 0.47277200 0.52409900 0.71962500 -2.06974270 0.68472380 0.76933406 -C 5.23707808 6.58570113 -0.00560500 6 0.55220600 0.69440700 -0.00059100 -1.48671693 -4.21281205 -0.80963698 -C 4.21452172 7.81783318 2.30310383 6 0.44438600 0.82432500 0.24284300 2.99775358 4.35490439 0.65984225 -C 5.09388036 7.03264987 4.51201335 6 0.53710700 0.74153400 0.47575400 4.88368806 -1.19373393 0.69932874 -C 4.45903617 7.43586826 7.14675093 6 0.47016800 0.78405000 0.75356500 -1.38336079 0.39052396 -0.13229822 -C 7.29614165 -0.15260577 -0.19748369 6 0.76931700 -0.01609100 -0.02082300 3.01636750 -1.72841138 3.21758528 -C 7.42540750 -0.35049727 1.92667752 6 0.78294700 -0.03695700 0.20315200 0.03045421 -2.25456784 -2.16916619 -C 7.22090571 0.01865487 4.89779081 6 0.76138400 0.00196700 0.51643100 -2.04313402 2.73296455 2.92387306 -C 7.22871097 0.13555368 6.79840651 6 0.76220700 0.01429300 0.71683500 2.20992971 0.12581696 -3.01408885 -C 6.70003928 2.60441748 -0.13743150 6 0.70646300 0.27461400 -0.01449100 -3.02483075 0.73380719 -0.89273570 -C 7.09700776 2.57599417 2.54230728 6 0.74832000 0.27161700 0.26806500 -1.05066692 0.39147434 1.92751763 -C 7.00639838 2.04355736 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 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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 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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 -4.69356209 -0.83341187 -C 5.39042360 -2.34674883 2.39021364 6 0.56837500 -0.24744500 0.25202800 -0.17912508 -0.68331804 -2.48343723 -C 5.45294161 1.48971534 4.88498751 6 0.57496700 0.15707800 0.51508100 -3.70887195 1.53670032 3.48723644 -C 4.52810757 1.12963931 6.19277280 6 0.47745100 0.11911100 0.65297600 2.43440803 0.32754471 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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 -0.01587400 0.13247400 0.41518300 1.85071356 0.89554910 4.74254557 -C -0.23017476 1.15082639 6.93060288 6 -0.02427000 0.12134500 0.73077400 -3.89773546 -2.11829587 1.15109150 -C 0.63521406 3.61816328 2.30978999 6 0.06697800 0.38150500 0.24354800 0.35503328 0.42623982 -1.50140396 -C -0.69691645 5.75049963 2.09406872 6 -0.07348400 0.60634200 0.22080200 0.57655355 -2.40661187 -3.92740958 -C 0.31590941 4.05908025 3.56372557 6 0.03331000 0.42799600 0.37576500 0.60597819 -0.26386147 -1.92960798 -C -1.09670166 4.35142212 8.67206891 6 -0.11563800 0.45882100 0.91439700 -0.08321873 2.94370317 2.06106561 -C -1.55027966 8.21626218 -1.24709768 6 -0.16346400 0.86633600 -0.13149600 -0.09164078 0.73145016 1.79547809 -C 1.76964276 6.24972374 2.53195084 6 0.18659400 0.65898100 0.26697300 -0.69399233 -0.86290224 3.13055361 -C 1.03258087 7.40280731 5.32795301 6 0.10887700 0.78056400 0.56178800 -5.87210324 3.11945937 -1.70758237 -C -1.53265854 6.64576280 7.34928955 6 -0.16160600 0.70074000 0.77492100 -5.23553208 8.25075943 -4.25961336 -C 1.59501532 -0.58916014 -0.61466240 6 0.16818100 -0.06212200 -0.06481100 -0.53355049 0.09491917 4.78589366 -C 1.41887045 -0.02795860 0.97023357 6 0.14960800 -0.00294800 0.10230300 1.28370756 -0.78726305 -3.43809150 -C 2.51768702 1.38071664 4.42332921 6 0.26546900 0.14558500 0.46640300 -8.75355333 -4.23653537 1.14153665 -C 2.62017027 1.23116469 7.01499081 6 0.27627500 0.12981600 0.73967200 -16.06527822 4.20397077 5.93900233 -C 3.42147624 3.96936236 1.62191172 6 0.36076600 0.41853600 0.17101700 1.48510008 -0.06363968 -1.53411222 -C 4.39775107 3.01740431 1.28888383 6 0.46370600 0.31816000 0.13590200 0.67529609 0.97795460 2.04123090 -C 3.28165480 2.30790269 4.06331957 6 0.34602300 0.24334900 0.42844300 3.26852209 3.51788602 0.02201092 -C 0.77558558 1.09678701 7.83189783 6 0.08177900 0.11564700 0.82580800 1.50732535 -1.56819968 1.10598409 -C 3.69709796 3.73814437 -0.76533346 6 0.38982800 0.39415600 -0.08069800 -1.01535645 -2.16187441 -6.05398526 -C 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 -3.83567193 -1.99139323 -C 4.27092260 6.14207176 -0.90297360 6 0.45033300 0.64763000 -0.09521100 0.37860457 4.53636892 2.62343452 -C 3.76517354 7.05870221 2.24893167 6 0.39700600 0.74428100 0.23713100 10.65426240 3.53216778 4.55625439 -C 5.62144243 5.50611795 4.78619351 6 0.59273400 0.58057400 0.50466400 1.85943108 -0.92385017 -0.74322942 -C 3.69094289 7.62212298 8.43839458 6 0.38917900 0.80368900 0.88975800 -0.37216544 -6.00759630 0.66030077 -C 7.54683014 0.16352177 -0.74984621 6 0.79575000 0.01724200 -0.07906500 -2.20127232 -1.07432726 -1.94053628 -C 7.75392103 -1.67174024 2.77816291 6 0.81758600 -0.17627100 0.29293400 -4.20978943 -1.95755645 0.55338241 -C 8.60033253 0.26609037 6.07731554 6 0.90683300 0.02805700 0.64080200 0.67440605 -5.49030698 -2.05966999 -C 7.71802439 -0.99406666 5.82657964 6 0.81380100 -0.10481600 0.61436400 6.02387461 0.04412180 1.17295659 -C 6.07631025 0.74506632 -0.79135734 6 0.64069600 0.07856100 -0.08344200 4.01100867 -1.49217217 0.37141330 -C 6.94510380 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 -8.79167080 -0.92722351 -C -0.52888034 5.12579375 2.00565013 6 -0.05576600 0.54047200 0.21147900 -3.11326975 1.04718835 0.06052396 -C -0.20895923 3.98987608 3.63409627 6 -0.02203300 0.42069900 0.38318500 -2.27907421 -0.65947313 -0.17511019 -C -1.44350020 4.51693551 8.64985757 6 -0.15220500 0.47627300 0.91205500 1.93927981 0.81211958 5.84083537 -C -2.13541862 7.91147741 -1.56385115 6 -0.22516200 0.83419900 -0.16489500 -3.07006834 4.27692759 1.18809359 -C 1.70401402 5.85234745 2.13903199 6 0.17967400 0.61708100 0.22554300 6.12810089 5.49625001 2.16100532 -C 1.04594371 7.61319861 5.40512368 6 0.11028600 0.80274800 0.56992500 -1.45699101 0.72429762 1.84543126 -C -1.88674073 6.68359416 7.70405458 6 -0.19894100 0.70472900 0.81232800 -3.83404736 4.61795836 -3.31785191 -C 1.80401248 -0.58442766 -0.59816987 6 0.19021800 -0.06162300 -0.06307200 -0.01044663 0.42739881 4.28739519 -C 1.75417448 0.04987594 0.81270564 6 0.18496300 0.00525900 0.08569300 -1.20262315 -2.14397349 -2.96715435 -C 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 0.40980400 0.75065500 3.60142795 -2.51406355 -1.99673607 -C 1.96714541 7.54353922 -1.20317764 6 0.20741900 0.79540300 -0.12686500 1.49142047 1.81915038 -1.91602391 -C 2.75892952 6.73437108 1.51254314 6 0.29090600 0.71008300 0.15948500 -2.41448066 -2.14758845 1.82402809 -C 2.19487332 6.41356796 3.83372332 6 0.23143100 0.67625700 0.40423400 1.67019048 0.69337248 0.45408060 -C 1.51768343 7.24728997 6.62194868 6 0.16002700 0.76416600 0.69822900 0.49026541 0.44268185 0.59854643 -C 5.09410797 -1.99571098 -0.26291326 6 0.53713100 -0.21043100 -0.02772200 -4.68062319 -3.08786801 -2.98302360 -C 4.95771970 -1.75177505 3.35360930 6 0.52275000 -0.18471000 0.35361000 0.30965468 -2.23899256 -3.14455160 -C 5.10941502 1.88846680 5.45496168 6 0.53874500 0.19912300 0.57518000 3.39306601 -4.65266985 -1.66394220 -C 3.80945397 0.46020727 6.60538975 6 0.40167500 0.04852500 0.69648300 2.19919475 0.61608834 -0.37025219 -C 4.06011400 2.67168693 -1.74342920 6 0.42810500 0.28170700 -0.18383000 -4.33209043 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 -C 1.11231219 7.63966824 4.94961095 6 0.11728400 0.80553900 0.52189500 5.46091648 -6.09345345 -0.83444596 -C -2.36501486 7.00934788 7.56888974 6 -0.24937100 0.73907700 0.79807600 3.01835139 -2.67198202 8.27201014 -C 1.60000386 -0.63782214 -0.72277910 6 0.16870700 -0.06725300 -0.07621100 1.69041550 -0.61463530 4.17182580 -C 1.52682593 -0.06909985 1.05847197 6 0.16099100 -0.00728600 0.11160700 3.75699304 -4.22038637 -6.97676566 -C 1.75375719 1.83554652 4.93263473 6 0.18491900 0.19354300 0.52010500 -4.20009125 -3.51278988 2.11630721 -C 2.93275083 0.71767675 7.56968639 6 0.30923400 0.07567300 0.79816000 2.32194873 0.51095595 -0.27818173 -C 3.09852977 3.46976837 1.50480426 6 0.32671400 0.36585800 0.15866900 0.10963907 -0.20837994 -0.14925547 -C 4.17212859 2.86193439 1.10430776 6 0.43991600 0.30176700 0.11644000 3.03285276 -0.06186365 1.52356567 -C 2.49352199 2.11853724 3.99829780 6 0.26292100 0.22338200 0.42158700 4.21828140 3.06531370 -2.97621886 -C 0.47922253 1.20301641 7.85820623 6 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 -0.05234300 -0.08762800 2.99996465 -2.85964224 -3.69942362 -C 1.71301426 -0.17787094 0.42700406 6 0.18062300 -0.01875500 0.04502400 -2.61791717 2.79928461 2.78844327 -C 2.08740153 1.19599831 5.15377132 6 0.22009900 0.12610800 0.54342200 0.47027059 0.32096287 -5.62917243 -C 3.12353887 0.47737316 7.40633533 6 0.32935100 0.05033500 0.78093600 -4.45812097 -8.25950287 12.10938656 -C 3.16720284 3.48805337 1.18277772 6 0.33395500 0.36778600 0.12471400 -1.13884744 5.29556598 1.27630582 -C 4.39733378 2.77755594 1.15992147 6 0.46366200 0.29287000 0.12230400 -0.51262980 -0.01167181 -1.00265457 -C 2.20465124 1.97496016 3.77473333 6 0.23246200 0.20824300 0.39801400 2.58148433 0.15774631 4.36953758 -C 0.44674958 1.11176212 7.52490331 6 0.04710600 0.11722600 0.79343800 -2.27900992 -0.06253752 4.57856700 -C 3.88415881 4.21804025 -0.99735758 6 0.40955200 0.44475700 -0.10516300 0.12856675 -6.55550024 -10.50340715 -C 1.19144603 4.74123024 2.73555166 6 0.12562800 0.49992300 0.28844100 8.33902601 -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 -6.80288668 0.50696048 -C -0.67681054 3.62756185 3.51935031 6 -0.07136400 0.38249600 0.37108600 0.50910850 0.17919897 -4.05331525 -C -0.82345092 4.34140710 8.22415281 6 -0.08682600 0.45776500 0.86716800 -2.02192770 1.41474468 -1.52463116 -C -1.50609407 8.11183473 -1.05448872 6 -0.15880500 0.85532500 -0.11118700 0.53428884 -7.24613887 0.04294543 -C 1.67450954 6.70946630 3.06291764 6 0.17656300 0.70745700 0.32295900 1.64050414 -0.06024409 -1.89274665 -C 1.43621654 7.68902256 5.07624026 6 0.15143700 0.81074300 0.53524700 -0.03767737 0.44126291 -0.69919426 -C -2.56474624 6.74472752 7.64460936 6 -0.27043100 0.71117500 0.80606000 0.22533325 -1.68839070 0.67039027 -C 1.48167298 -0.76596888 -0.61778261 6 0.15623000 -0.08076500 -0.06514000 1.57563393 -0.92112066 3.36327187 -C 1.43349466 -0.45660338 0.87391487 6 0.15115000 -0.04814500 0.09214700 -2.75291275 -0.07571408 -4.58864831 -C 2.12085132 0.92870348 4.95398304 6 0.22362600 0.09792400 0.52235600 12.14306673 4.50674306 0.25227480 -C 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 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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 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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 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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 -1.94220714 0.24023341 -C 4.35890493 4.06259879 7.23357623 6 0.45961000 0.42836700 0.76272000 -4.47685949 -3.52412673 -0.63154434 -C 2.26646744 7.71754071 -1.64328848 6 0.23898000 0.81375000 -0.17327100 -2.96665302 -0.18731635 6.16569463 -C 2.44859666 6.51425875 2.19042536 6 0.25818400 0.68687400 0.23096200 1.46332586 2.83975068 -0.30367633 -C 1.71970991 6.80844050 4.66661075 6 0.18132900 0.71789300 0.49205500 2.50247994 -9.61477557 -3.96179834 -C 1.02271759 7.57555693 7.10041249 6 0.10783700 0.79877900 0.74867900 -3.67640564 -1.75039173 -1.98423278 -C 4.89683293 -2.24859973 -0.83651977 6 0.51633000 -0.23709600 -0.08820400 5.23977191 4.31454575 -4.47840135 -C 5.09448733 -2.15743080 1.82071367 6 0.53717100 -0.22748300 0.19197900 4.08965935 -0.66351848 3.05806397 -C 4.89040283 1.75077924 4.60395997 6 0.51565200 0.18460500 0.48544900 3.29581106 1.98038685 -1.83733155 -C 2.97246949 -0.20166610 5.94741428 6 0.31342200 -0.02126400 0.62710500 -5.28722581 3.67877026 0.13450785 -C 3.96038109 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 0.75386600 0.15914300 -4.35178864 -1.90660796 4.75940378 -C 5.13606484 5.90317179 4.60207267 6 0.54155500 0.62244000 0.48525000 -4.92643662 2.19839904 5.16145209 -C 2.66474470 6.51416391 8.92972808 6 0.28097500 0.68686400 0.94156500 -1.69522227 -0.21162069 -3.24302593 -C 8.33638553 -0.74492406 0.25396044 6 0.87900200 -0.07854600 0.02677800 0.92787276 2.58644870 -3.66005177 -C 6.55175818 -2.24444578 2.54742860 6 0.69082800 -0.23665800 0.26860500 -4.96968958 0.47585057 -3.07084134 -C 8.47163572 -0.36947459 5.22197019 6 0.89326300 -0.03895800 0.55061300 0.07233875 4.02302716 -1.70255298 -C 7.63105684 -1.28115444 5.53018814 6 0.80463100 -0.13508700 0.58311200 -6.51269180 -4.63015886 2.43023907 -C 6.00001210 -1.09729914 -1.70629016 6 0.63265100 -0.11570100 -0.17991400 -2.07669762 -3.87329353 1.45782724 -C 7.25737138 1.77815932 3.32918821 6 0.76522900 0.18749200 0.35103500 -5.30948473 -1.58048904 0.22011917 -C 8.30664395 2.52284628 3.57574170 6 0.87586600 0.26601300 0.37703200 -0.26861910 9.60078479 8.96424953 -C 5.97011879 1.61645846 3.72473410 6 0.62949900 0.17044200 0.39274200 -2.07557162 0.67019033 2.72028175 -C 9.83490195 4.05467023 -1.05630015 6 1.03700800 0.42753100 -0.11137800 -5.51602021 -0.34499139 0.47931085 -C 8.46057747 5.10711991 2.92245129 6 0.89209700 0.53850300 0.30814800 -0.10546035 -1.69068436 4.51354638 -C 7.27417689 4.89015625 3.85903591 6 0.76700100 0.51562600 0.40690300 4.40396876 0.85316423 0.21237771 -C 7.46597023 5.65678900 7.46696604 6 0.78722400 0.59646100 0.78732900 3.16418511 -3.37620822 1.77334868 -C 9.18254096 7.07832444 -1.64142963 6 0.96822200 0.74635000 -0.17307500 3.03780488 -0.13552488 -2.56795991 -C 6.54715847 8.49881664 2.81524505 6 0.69034300 0.89612900 0.29684400 0.29869100 0.32317608 0.19331372 -C 4.95150773 6.35992691 5.96497850 6 0.52209500 0.67060100 0.62895700 -0.61677016 0.00454713 -2.51276640 -C 6.60754260 7.62296705 6.39766343 6 0.69671000 0.80377800 0.67458000 0.46898730 2.70800925 -0.94971558 -64 -energy=-9957.90180800 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=660.castep castep_run_time=20016.41000000 virNOTUSED="-27.78918380 -27.20193974 3.10928582 -27.20193974 -59.64694631 16.39886711 3.10928582 16.39886711 -85.38232789" 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 -0.69974266 0.27510010 -0.40544711 6 -0.07378200 0.02900700 -0.04275100 -0.69382201 -2.24123402 -2.44383717 -C 0.68425542 0.18897661 1.62652090 6 0.07214900 0.01992600 0.17150300 3.76511693 -0.52235426 -4.53177039 -C 0.75305178 2.07540437 3.65809059 6 0.07940300 0.21883400 0.38571500 1.06807711 -2.65571626 2.25340873 -C 0.17781403 -0.69044842 5.86930471 6 0.01874900 -0.07280200 0.61886900 4.75964565 -6.22768883 -5.55148836 -C -0.68910170 2.01597812 2.59861332 6 -0.07266000 0.21256800 0.27400200 -6.19312880 1.97316922 -0.65771280 -C 0.39994643 1.35316585 2.46365713 6 0.04217100 0.14268000 0.25977200 2.89625848 -7.01738368 -3.24223988 -C -0.46254031 0.92885522 3.73421802 6 -0.04877100 0.09794000 0.39374200 0.87331419 0.50762522 2.10262465 -C -0.46059611 0.12209600 6.46867903 6 -0.04856600 0.01287400 0.68206800 -6.73074564 8.48864942 8.62119952 -C 2.47276169 3.68681739 2.54133044 6 0.26073200 0.38874400 0.26796200 -0.28545929 -0.76183584 -0.13568566 -C 0.59685160 5.40124475 3.18539300 6 0.06293300 0.56951600 0.33587300 -7.29663612 3.91574702 0.90573613 -C -0.72554841 3.67088440 3.93758174 6 -0.07650300 0.38706400 0.41518500 3.20840940 6.36206075 3.96709427 -C -0.82704533 4.18051238 8.60020924 6 -0.08720500 0.44080000 0.90682000 -0.97618986 4.03060690 -4.68941121 -C -1.25803264 7.42473414 -0.75947239 6 -0.13264900 0.78287600 -0.08008000 1.20233388 2.11334852 2.11334978 -C 1.51557800 6.55329457 3.22668599 6 0.15980500 0.69099000 0.34022700 -2.73073736 3.80613873 6.15246061 -C 1.17755208 8.13125780 5.34306090 6 0.12416300 0.85737300 0.56338100 7.80155834 -3.46724068 1.19351714 -C -2.37245026 6.71695860 7.32177669 6 -0.25015500 0.70824700 0.77202000 8.56933388 -8.68464076 6.87326277 -C 1.96641515 -0.89344226 -0.48143228 6 0.20734200 -0.09420600 -0.05076300 -0.72489704 2.33285297 3.27256930 -C 1.57164694 -0.19549206 0.59639637 6 0.16571700 -0.02061300 0.06288500 -1.54073401 -0.06318407 1.64290597 -C 2.48912145 0.76173905 4.76770935 6 0.26245700 0.08031900 0.50271500 1.57743636 -5.57858617 9.43820297 -C 1.92881140 0.74925821 7.34822735 6 0.20337700 0.07900300 0.77480900 6.41014617 0.89446767 -0.28565040 -C 3.27475050 3.66721412 1.08899123 6 0.34529500 0.38667700 0.11482500 1.35974859 0.14590345 4.37638272 -C 4.53488857 3.09894706 1.64310828 6 0.47816600 0.32675800 0.17325200 -0.47763112 -1.31538735 2.30282210 -C 2.44670936 1.24040203 3.64616930 6 0.25798500 0.13079000 0.38445800 0.07720327 5.71166928 -2.66558570 -C -0.68908273 0.75796445 7.85679313 6 -0.07265800 0.07992100 0.82843300 0.79818049 -2.81178736 -1.66641471 -C 3.39961581 4.85489503 -1.51080758 6 0.35846100 0.51190800 -0.15930200 2.94512979 -1.15644970 4.40158414 -C 1.57100203 4.64279662 3.09650021 6 0.16564900 0.48954400 0.32650000 6.07668116 -6.83797751 -4.05668625 -C 4.19998287 4.06021832 5.55842177 6 0.44285300 0.42811600 0.58608900 -0.42170094 -0.52540768 0.62739390 -C 4.48027067 3.94364197 7.13536074 6 0.47240700 0.41582400 0.75236400 -5.87982710 -1.79475605 -1.75761292 -C 2.33554832 7.93392586 -1.61369864 6 0.24626400 0.83656600 -0.17015100 -3.41937372 -3.34663969 0.60455942 -C 2.49802686 6.13949213 2.59412743 6 0.26339600 0.64735800 0.27352900 6.52553972 -0.39483875 -5.26165631 -C 2.37862429 7.03174890 4.66857392 6 0.25080600 0.74143900 0.49226200 -6.14802277 0.17545970 2.02762567 -C 1.10494318 7.21441870 7.20451749 6 0.11650700 0.76070000 0.75965600 1.45105725 -0.03460448 -0.72647319 -C 5.06474575 -2.10470968 -0.91635541 6 0.53403500 -0.22192400 -0.09662200 -0.41644626 -2.61185670 -0.14470199 -C 5.27791584 -2.19760469 1.86935670 6 0.55651200 -0.23171900 0.19710800 0.36471596 -0.59319202 1.01374762 -C 4.72477564 1.56412619 4.10845355 6 0.49818800 0.16492400 0.43320200 -3.06092320 0.87295259 0.70370388 -C 2.61006990 0.02161386 6.23644626 6 0.27521000 0.00227900 0.65758100 -3.61607541 2.98016539 -3.34486193 -C 3.88347597 2.59807274 -2.02383081 6 0.40948000 0.27394500 -0.21339600 -0.46012035 -0.40426194 0.70638426 -C 3.25016818 2.61712594 3.44153474 6 0.34270300 0.27595400 0.36288100 -4.36262545 2.49217607 -3.36106882 -C 3.97677879 3.22685670 4.46474549 6 0.41931800 0.34024500 0.47077000 1.22554615 -0.05996182 4.00228602 -C 3.20028275 1.55616918 7.87065862 6 0.33744300 0.16408500 0.82989500 -1.83444015 1.58570669 -3.18369484 -C 3.16778136 4.54734096 0.04738167 6 0.33401600 0.47947900 0.00499600 0.72807222 0.84993968 -4.68425643 -C 4.78918094 2.55346037 2.96040594 6 0.50497900 0.26924100 0.31215000 -4.74765491 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0.74672200 -0.19672900 2.51135467 -2.16031709 0.05562312 -C 6.57773464 8.45744778 2.91943540 6 0.69356700 0.89176700 0.30783000 0.21891814 -0.04347228 0.84432497 -C 4.89841674 6.62807529 5.77230316 6 0.51649700 0.69887500 0.60864100 0.73135394 -1.72428958 -3.78679533 -C 6.48051496 7.40605081 6.46874542 6 0.68331600 0.78090600 0.68207500 -4.92610224 5.79240951 -6.03738057 diff --git a/tests/utils/data/test_combine_dataloaders.py b/tests/utils/data/test_combine_dataloaders.py index c6345e13f..6f855059f 100644 --- a/tests/utils/data/test_combine_dataloaders.py +++ b/tests/utils/data/test_combine_dataloaders.py @@ -40,14 +40,14 @@ def test_without_shuffling(): dataloader_qm9 = DataLoader(dataset, batch_size=10, collate_fn=collate_fn) # will yield 10 batches of 10 - systems = read_systems(RESOURCES_PATH / "alchemical_reduced_10.xyz") + systems = read_systems(RESOURCES_PATH / "carbon_reduced_100.xyz")[:10] conf = { "mtt::free_energy": { "quantity": "energy", - "read_from": RESOURCES_PATH / "alchemical_reduced_10.xyz", + "read_from": RESOURCES_PATH / "carbon_reduced_100.xyz", "reader": "ase", - "key": "free_energy", + "key": "energy", "unit": "eV", "forces": False, "stress": False, @@ -55,6 +55,7 @@ def test_without_shuffling(): } } targets, _ = read_targets(OmegaConf.create(conf)) + targets = {"mtt::free_energy": targets["mtt::free_energy"][:10]} dataset = Dataset( {"system": systems, "mtt::free_energy": targets["mtt::free_energy"]} ) @@ -99,14 +100,14 @@ def test_with_shuffling(): ) # will yield 10 batches of 10 - systems = read_systems(RESOURCES_PATH / "alchemical_reduced_10.xyz") + systems = read_systems(RESOURCES_PATH / "carbon_reduced_100.xyz")[:10] conf = { "mtt::free_energy": { "quantity": "energy", - "read_from": RESOURCES_PATH / "alchemical_reduced_10.xyz", + "read_from": RESOURCES_PATH / "carbon_reduced_100.xyz", "reader": "ase", - "key": "free_energy", + "key": "energy", "unit": "eV", "forces": False, "stress": False, @@ -114,6 +115,7 @@ def test_with_shuffling(): } } targets, _ = read_targets(OmegaConf.create(conf)) + targets = {"mtt::free_energy": targets["mtt::free_energy"][:10]} dataset = Dataset( {"system": systems, "mtt::free_energy": targets["mtt::free_energy"]} ) diff --git a/tests/utils/test_evaluate_model.py b/tests/utils/test_evaluate_model.py index a70917c9a..72826cd7a 100644 --- a/tests/utils/test_evaluate_model.py +++ b/tests/utils/test_evaluate_model.py @@ -16,7 +16,7 @@ def test_evaluate_model(training, exported): """Test that the evaluate_model function works as intended.""" - systems = read_systems(RESOURCES_PATH / "alchemical_reduced_10.xyz")[:2] + systems = read_systems(RESOURCES_PATH / "carbon_reduced_100.xyz")[:2] atomic_types = set( torch.unique(torch.concatenate([system.types for system in systems])) diff --git a/tests/utils/test_output_gradient.py b/tests/utils/test_output_gradient.py index a6d12eab5..7bad9279e 100644 --- a/tests/utils/test_output_gradient.py +++ b/tests/utils/test_output_gradient.py @@ -73,26 +73,7 @@ def test_virial(is_training): dataset_info = DatasetInfo( length_unit="angstrom", - atomic_types={ - 21, - 23, - 24, - 26, - 27, - 29, - 30, - 39, - 40, - 41, - 44, - 45, - 46, - 47, - 72, - 74, - 77, - 78, - }, + atomic_types={6}, targets={ "energy": TargetInfo( quantity="energy", unit="eV", per_atom=False, gradients=["strain"] @@ -102,7 +83,7 @@ def test_virial(is_training): model = __model__(model_hypers=MODEL_HYPERS, dataset_info=dataset_info) model.to(dtype=torch.float64) - systems = read_systems(RESOURCES_PATH / "alchemical_reduced_10.xyz")[:2] + systems = read_systems(RESOURCES_PATH / "carbon_reduced_100.xyz")[:2] strains = [ torch.eye( @@ -161,26 +142,7 @@ def test_both(is_training): """Test that the forces and virial are calculated correctly together""" dataset_info = DatasetInfo( length_unit="angstrom", - atomic_types={ - 21, - 23, - 24, - 26, - 27, - 29, - 30, - 39, - 40, - 41, - 44, - 45, - 46, - 47, - 72, - 74, - 77, - 78, - }, + atomic_types={6}, targets={ "energy": TargetInfo( quantity="energy", @@ -193,7 +155,7 @@ def test_both(is_training): model = __model__(model_hypers=MODEL_HYPERS, dataset_info=dataset_info) model.to(dtype=torch.float64) - systems = read_systems(RESOURCES_PATH / "alchemical_reduced_10.xyz")[:2] + systems = read_systems(RESOURCES_PATH / "carbon_reduced_100.xyz")[:2] # Here we re-create strains and systems, otherwise torch # complains that the graph has already beeen freed in the last grad call