diff --git a/emmet-api/tests/materials/tasks/test_utils.py b/emmet-api/tests/materials/tasks/test_utils.py index 2442f8a58a..0c09e93d3d 100644 --- a/emmet-api/tests/materials/tasks/test_utils.py +++ b/emmet-api/tests/materials/tasks/test_utils.py @@ -1,5 +1,6 @@ import os from json import load +from monty.io import zopen from emmet.api.core.settings import MAPISettings from emmet.api.routes.materials.tasks.utils import ( @@ -24,7 +25,7 @@ def test_calcs_reversed_to_trajectory(): def test_task_to_entry(): - with open(os.path.join(MAPISettings().TEST_FILES, "test_task.json")) as file: + with zopen(os.path.join(MAPISettings().TEST_FILES, "test_task.json.gz")) as file: doc = load(file) entry_dict = task_to_entry(doc) diff --git a/emmet-core/emmet/core/tasks.py b/emmet-core/emmet/core/tasks.py index aab0c6cccf..b6c0588ada 100644 --- a/emmet-core/emmet/core/tasks.py +++ b/emmet-core/emmet/core/tasks.py @@ -1,11 +1,12 @@ # mypy: ignore-errors +from __future__ import annotations import logging import re from collections import OrderedDict from datetime import datetime from pathlib import Path -from typing import Any, Dict, List, Mapping, Optional, Tuple, Type, TypeVar, Union +from typing import Any, Optional, Type, TypeVar, Union import numpy as np from monty.json import MontyDecoder @@ -51,7 +52,7 @@ class Potcar(BaseModel): functional: Optional[str] = Field( None, description="Functional type use in the calculation." ) - symbols: Optional[List[str]] = Field( + symbols: Optional[list[str]] = Field( None, description="List of VASP potcar symbols used in the calculation." ) @@ -62,7 +63,7 @@ class OrigInputs(CalculationInput): description="Pymatgen object representing the POSCAR file.", ) - potcar: Optional[Union[Potcar, VaspPotcar, List[Any]]] = Field( + potcar: Optional[Union[Potcar, VaspPotcar, list[Any]]] = Field( None, description="Pymatgen object representing the POTCAR file.", ) @@ -98,10 +99,10 @@ class OutputDoc(BaseModel): density: Optional[float] = Field(None, description="Density of in units of g/cc.") energy: Optional[float] = Field(None, description="Total Energy in units of eV.") - forces: Optional[List[List[float]]] = Field( + forces: Optional[list[list[float]]] = Field( None, description="The force on each atom in units of eV/A." ) - stress: Optional[List[List[float]]] = Field( + stress: Optional[list[list[float]]] = Field( None, description="The stress on the cell in units of kB." ) energy_per_atom: Optional[float] = Field( @@ -187,13 +188,13 @@ class InputDoc(CalculationInput): is_lasph: Optional[bool] = Field( None, description="Whether the calculation was run with aspherical corrections" ) - magnetic_moments: Optional[List[float]] = Field( + magnetic_moments: Optional[list[float]] = Field( None, description="Magnetic moments for each atom" ) @field_validator("parameters", mode="after") @classmethod - def parameter_keys_should_not_contain_spaces(cls, parameters: Optional[Dict]): + def parameter_keys_should_not_contain_spaces(cls, parameters: Optional[dict]): # A change in VASP introduced whitespace into some parameters, # for example `PE` was observed in # VASP 6.4.3. This will lead to an incorrect return value from RunType. @@ -233,7 +234,7 @@ def from_vasp_calc_doc(cls, calc_doc: Calculation) -> "InputDoc": class CustodianDoc(BaseModel): - corrections: Optional[List[Any]] = Field( + corrections: Optional[list[Any]] = Field( None, title="Custodian Corrections", description="List of custodian correction data for calculation.", @@ -262,13 +263,13 @@ class AnalysisDoc(BaseModel): description="Maximum force on any atom at the end of the calculation.", ) - warnings: Optional[List[str]] = Field( + warnings: Optional[list[str]] = Field( None, title="Calculation Warnings", description="Warnings issued after analysis.", ) - errors: Optional[List[str]] = Field( + errors: Optional[list[str]] = Field( None, title="Calculation Errors", description="Errors issued after analysis.", @@ -277,7 +278,7 @@ class AnalysisDoc(BaseModel): @classmethod def from_vasp_calc_docs( cls, - calcs_reversed: List[Calculation], + calcs_reversed: list[Calculation], volume_change_warning_tol: float = 0.2, ) -> "AnalysisDoc": """ @@ -327,118 +328,146 @@ def from_vasp_calc_docs( ) -class TaskDoc(StructureMetadata, extra="allow"): - """Calculation-level details about VASP calculations that power Materials Project.""" +class EmmetComputedEntry(BaseModel): + """Fixed-schema version of pymatgen ComputedEntry.""" + + energy: float + composition: dict[str, float] + entry_id: MPID | None = None + correction: float | None = None + energy_adjustments: list[float] | None = None + potcar_spec: list[PotcarSpec] | None = None + run_type: RunType | None = None + is_hubbard: bool = False + hubbards: dict[str, float] | None = None + oxide_type: str | None = None + aspherical: bool = False + last_updated: datetime | None = None + + def get_computed_entry(self) -> ComputedEntry: + """Get pymatgen computed entry.""" + return ComputedEntry.from_dict( + { + "correction": self.correction, + "entry_id": self.entry_id, + "composition": self.composition, + "energy": self.energy, + "parameters": { + "potcar_spec": ( + [ps.model_dump() for ps in self.potcar_spec] + if self.potcar_spec is not None + else [] + ), + "run_type": str(self.run_type), + "is_hubbard": self.is_hubbard, + "hubbards": self.hubbards, + }, + "data": { + "oxide_type": self.oxide_type, + "aspherical": self.aspherical, + "last_updated": str(self.last_updated), + }, + } + ) - tags: Union[List[str], None] = Field( - [], title="tag", description="Metadata tagged to a given task." - ) - dir_name: Optional[str] = Field( - None, description="The directory for this VASP task" - ) - state: Optional[TaskState] = Field(None, description="State of this calculation") +class DbTaskDoc(StructureMetadata): + """Calculation-level details about VASP calculations that power Materials Project. - calcs_reversed: Optional[List[Calculation]] = Field( + This schema is intended to be fixed for database best practices. + """ + + tags: list[str] | None = Field( + None, title="tag", description="Metadata tagged to a given task." + ) + dir_name: str | None = Field(None, description="The directory for this VASP task") + + calcs_reversed: list[Calculation] | None = Field( None, title="Calcs reversed data", description="Detailed data for each VASP calculation contributing to the task document.", ) - structure: Optional[Structure] = Field( + structure: Structure | None = Field( None, description="Final output structure from the task" ) - task_type: Optional[Union[TaskType, CalcType]] = Field( - None, description="The type of calculation." - ) + task_type: TaskType | None = Field(None, description="The type of calculation.") - run_type: Optional[RunType] = Field( + run_type: RunType | None = Field( None, description="The functional used in the calculation." ) - calc_type: Optional[CalcType] = Field( + calc_type: CalcType | None = Field( None, description="The functional and task type used in the calculation." ) - task_id: Optional[Union[MPID, str]] = Field( + task_id: MPID | None = Field( None, description="The (task) ID of this calculation, used as a universal reference across property documents." "This comes in the form: mp-******.", ) - orig_inputs: Optional[OrigInputs] = Field( + orig_inputs: OrigInputs | None = Field( None, description="The exact set of input parameters used to generate the current task document.", ) - input: Optional[InputDoc] = Field( + input: InputDoc | None = Field( None, description="The input structure used to generate the current task document.", ) - output: Optional[OutputDoc] = Field( + output: OutputDoc | None = Field( None, description="The exact set of output parameters used to generate the current task document.", ) - included_objects: Optional[List[VaspObject]] = Field( + included_objects: list[VaspObject] | None = Field( None, description="List of VASP objects included with this task document" ) - vasp_objects: Optional[Dict[VaspObject, Any]] = Field( - None, description="Vasp objects associated with this task" + vasp_objects: dict[VaspObject, Any] | None = Field( + None, description="VASP objects associated with this task" ) - entry: Optional[ComputedEntry] = Field( - None, description="The ComputedEntry from the task doc" + entry: EmmetComputedEntry | None = Field( + None, description="The EmmetComputedEntry from the task doc" ) - task_label: Optional[str] = Field(None, description="A description of the task") - author: Optional[str] = Field( - None, description="Author extracted from transformations" - ) - icsd_id: Optional[Union[str, int]] = Field( + icsd_id: int | None = Field( None, description="Inorganic Crystal Structure Database id of the structure" ) - transformations: Optional[Any] = Field( + transformations: Any | None = Field( None, description="Information on the structural transformations, parsed from a " "transformations.json file", ) - additional_json: Optional[Dict[str, Any]] = Field( - None, description="Additional json loaded from the calculation directory" - ) - custodian: Optional[List[CustodianDoc]] = Field( + custodian: list[CustodianDoc] | None = Field( None, title="Calcs reversed data", description="Detailed custodian data for each VASP calculation contributing to the task document.", ) - analysis: Optional[AnalysisDoc] = Field( + analysis: AnalysisDoc | None = Field( None, title="Calculation Analysis", description="Some analysis of calculation data after collection.", ) - last_updated: Optional[datetime] = Field( + last_updated: datetime | None = Field( utcnow(), description="Timestamp for the most recent calculation for this task document", ) - completed_at: Optional[datetime] = Field( + completed_at: datetime | None = Field( None, description="Timestamp for when this task was completed" ) - batch_id: Optional[str] = Field( + batch_id: str | None = Field( None, description="Identifier for this calculation; should provide rough information about the calculation origin and purpose.", ) - run_stats: Optional[Mapping[str, RunStatistics]] = Field( - None, - description="Summary of runtime statistics for each calculation in this task", - ) - # Note that private fields are needed because TaskDoc permits extra info # added to the model, unlike TaskDocument. Because of this, when pydantic looks up # attrs on the model, it searches for them in the model extra dict first, and if it @@ -479,6 +508,17 @@ def model_post_init(self, __context: Any) -> None: if self.structure is None: self.structure = calcs_reversed[0].output.structure + # Set the computed entry if not set + if ( + not self.entry + and self.calcs_reversed + and getattr(self.calcs_reversed[0].output, "structure", None) + ): + use_pymatgen_rep = getattr(self, "_use_pymatgen_rep", False) + self.entry = self.get_entry( + self.calcs_reversed, self.task_id, use_pymatgen_rep=use_pymatgen_rep + ) + # Make sure that the datetime field is properly formatted # (Unclear when this is not the case, please leave comment if observed) @field_validator("last_updated", mode="before") @@ -499,23 +539,12 @@ def _validate_batch_id(cls, v) -> str: ) return v - @model_validator(mode="after") - def set_entry(self) -> datetime: - if ( - not self.entry - and self.calcs_reversed - and getattr(self.calcs_reversed[0].output, "structure", None) - ): - self.entry = self.get_entry(self.calcs_reversed, self.task_id) - return self - @classmethod def from_directory( cls: Type[_T], dir_name: Union[Path, str], - volumetric_files: Tuple[str, ...] = _VOLUMETRIC_FILES, - store_additional_json: bool = True, - additional_fields: Optional[Dict[str, Any]] = None, + volumetric_files: tuple[str, ...] = _VOLUMETRIC_FILES, + additional_fields: Optional[dict[str, Any]] = None, volume_change_warning_tol: float = 0.2, task_names: Optional[list[str]] = None, **vasp_calculation_kwargs, @@ -527,8 +556,6 @@ def from_directory( ---------- dir_name The path to the folder containing the calculation outputs. - store_additional_json - Whether to store additional json files found in the calculation directory. volumetric_files Volumetric files to search for. additional_fields @@ -545,12 +572,11 @@ def from_directory( Returns ------- - TaskDoc - A task document for the calculation. + DbTaskDoc + A fixed-schema task document for the calculation. """ logger.info(f"Getting task doc in: {dir_name}") - additional_fields = {} if additional_fields is None else additional_fields dir_name = Path(dir_name) task_files = _find_vasp_files( dir_name, volumetric_files=volumetric_files, task_names=task_names @@ -580,10 +606,6 @@ def from_directory( custodian = _parse_custodian(dir_name) orig_inputs = _parse_orig_inputs(dir_name) - additional_json = None - if store_additional_json: - additional_json = _parse_additional_json(dir_name) - dir_name = get_uri(dir_name) # convert to full uri path # only store objects from last calculation @@ -603,7 +625,6 @@ def from_directory( transformations=transformations, custodian=custodian, orig_inputs=orig_inputs, - additional_json=additional_json, icsd_id=icsd_id, tags=tags, author=author, @@ -613,19 +634,20 @@ def from_directory( calcs_reversed[0], vasp_objects.get(VaspObject.TRAJECTORY), # type: ignore ), - state=_get_state(calcs_reversed, analysis), - run_stats=_get_run_stats(calcs_reversed), vasp_objects=vasp_objects, included_objects=included_objects, task_type=calcs_reversed[0].task_type, ) - return doc.model_copy(update=additional_fields) + + if additional_fields: + doc = doc.model_copy(update=additional_fields) + return doc @classmethod def from_vasprun( cls: Type[_T], path: Union[str, Path], - additional_fields: Optional[Dict[str, Any]] = None, + additional_fields: Optional[dict[str, Any]] = None, volume_change_warning_tol: float = 0.2, **vasp_calculation_kwargs, ) -> _T: @@ -641,7 +663,7 @@ def from_vasprun( ---------- path The path to the vasprun.xml. - additional_fields: Dict[str, Any] = None, + additional_fields: dict[str, Any] = None, volume_change_warning_tol Maximum volume change allowed in VASP relaxations before the calculation is tagged with a warning. @@ -685,8 +707,6 @@ def from_vasprun( completed_at=calcs_reversed[0].completed_at, input=InputDoc.from_vasp_calc_doc(calcs_reversed[-1]), output=OutputDoc.from_vasp_calc_doc(calcs_reversed[0]), - state=_get_state(calcs_reversed, analysis), - run_stats=None, vasp_objects={}, included_objects=[], task_type=calcs_reversed[0].task_type, @@ -697,8 +717,10 @@ def from_vasprun( @staticmethod def get_entry( - calcs_reversed: List[Calculation], task_id: Optional[Union[MPID, str]] = None - ) -> ComputedEntry: + calcs_reversed: list[Calculation], + task_id: Optional[Union[MPID, str]] = None, + use_pymatgen_rep: bool = False, + ) -> EmmetComputedEntry | ComputedEntry: """ Get a computed entry from a list of VASP calculation documents. @@ -708,37 +730,32 @@ def get_entry( A list of VASP calculation documents in a reverse order. task_id The job identifier. + use_pymatgen_rep + Whether to use the emmet or pymatgen model of a computed entry. Returns ------- ComputedEntry A computed entry. """ - entry_dict = { - "correction": 0.0, - "entry_id": task_id, - "composition": calcs_reversed[0].output.structure.composition, - "energy": calcs_reversed[0].output.energy, - "parameters": { - # Cannot be PotcarSpec document, pymatgen expects a dict - # Note that `potcar_spec` is optional - "potcar_spec": ( - [dict(d) for d in calcs_reversed[0].input.potcar_spec] - if calcs_reversed[0].input.potcar_spec - else [] - ), - # Required to be compatible with MontyEncoder for the ComputedEntry - "run_type": str(calcs_reversed[0].run_type), - "is_hubbard": calcs_reversed[0].input.is_hubbard, - "hubbards": calcs_reversed[0].input.hubbards, - }, - "data": { - "oxide_type": oxide_type(calcs_reversed[0].output.structure), - "aspherical": calcs_reversed[0].input.parameters.get("LASPH", False), - "last_updated": str(utcnow()), - }, + inp_kwargs = { + k: getattr(calcs_reversed[0].input, k, None) + for k in ("potcar_spec", "is_hubbard", "hubbards") } - return ComputedEntry.from_dict(entry_dict) + ce = EmmetComputedEntry( + energy=calcs_reversed[0].output.energy, + composition=calcs_reversed[0].output.structure.composition.as_dict(), + entry_id=task_id, + correction=0.0, + run_type=calcs_reversed[0].run_type, + oxide_type=oxide_type(calcs_reversed[0].output.structure), + aspherical=calcs_reversed[0].input.parameters.get("LASPH", False), + last_updated=utcnow(), + **inp_kwargs, + ) + if use_pymatgen_rep: + return ce.get_computed_entry() + return ce @staticmethod def _get_calc_type( @@ -783,16 +800,115 @@ def structure_entry(self) -> ComputedStructureEntry: ComputedStructureEntry The TaskDoc.entry with corresponding TaskDoc.structure added. """ + ce = self.entry.get_computed_entry() return ComputedStructureEntry( structure=self.structure, - energy=self.entry.energy, - correction=self.entry.correction, - composition=self.entry.composition, - energy_adjustments=self.entry.energy_adjustments, - parameters=self.entry.parameters, - data=self.entry.data, - entry_id=self.entry.entry_id, + energy=ce.energy, + correction=ce.correction, + composition=ce.composition, + energy_adjustments=ce.energy_adjustments, + parameters=ce.parameters, + data=ce.data, + entry_id=ce.entry_id, + ) + + +class TaskDoc(DbTaskDoc, extra="allow"): + """Calculation-level details about VASP calculations that power Materials Project.""" + + state: TaskState | None = Field(None, description="State of this calculation") + + task_label: str | None = Field(None, description="A description of the task") + author: str | None = Field( + None, description="Author extracted from transformations" + ) + + additional_json: Optional[dict[str, Any]] = Field( + None, description="Additional json loaded from the calculation directory" + ) + + run_stats: dict[str, RunStatistics] | None = Field( + None, + description="Summary of runtime statistics for each calculation in this task", + ) + + entry: ComputedEntry | None = Field( + None, description="The ComputedEntry from the task doc" + ) + + _use_pymatgen_rep: bool = True + + def model_post_init(self, __context: Any) -> None: + """Ensure fields are set correctly that are not defined in DbTaskDoc.""" + super().model_post_init(__context) + + if self.calcs_reversed: + if self.run_stats is None: + self.run_stats = _get_run_stats(self.calcs_reversed) + if self.state is None and self.analysis: + self.state = _get_state(self.calcs_reversed, self.analysis) + + @classmethod + def from_directory( + cls: Type[_T], + dir_name: Union[Path, str], + volumetric_files: tuple[str, ...] = _VOLUMETRIC_FILES, + store_additional_json: bool = True, + additional_fields: Optional[dict[str, Any]] = None, + volume_change_warning_tol: float = 0.2, + task_names: Optional[list[str]] = None, + **vasp_calculation_kwargs, + ) -> _T: + """ + Create a task document from a directory containing VASP files. + + Parameters + ---------- + dir_name + The path to the folder containing the calculation outputs. + store_additional_json + Whether to store additional json files found in the calculation directory. + volumetric_files + Volumetric files to search for. + additional_fields + Dictionary of additional fields to add to output document. + volume_change_warning_tol + Maximum volume change allowed in VASP relaxations before the calculation is + tagged with a warning. + task_names + Naming scheme for multiple calculations in on folder e.g. ["relax1","relax2"]. + Can be subfolder or extension. + **vasp_calculation_kwargs + Additional parsing options that will be passed to the + :obj:`.Calculation.from_vasp_files` function. + + Returns + ------- + TaskDoc + A task document for the calculation. + """ + + additional_json = None + if store_additional_json: + additional_json = _parse_additional_json(Path(dir_name)) + + db_task = DbTaskDoc.from_directory( + dir_name, + volumetric_files=volumetric_files, + volume_change_warning_tol=volume_change_warning_tol, + task_names=task_names, + **vasp_calculation_kwargs, ) + config = db_task.model_dump() + config["entry"] = db_task.entry.get_computed_entry() + if additional_json: + config.update(additional_json=additional_json) + + # NB: additional_fields populated here because they may not be + # part of the DbTaskDoc model + if additional_fields: + config.update(**additional_fields) + return cls(**config) class TrajectoryDoc(BaseModel): @@ -804,7 +920,7 @@ class TrajectoryDoc(BaseModel): "This comes in the form: mp-******.", ) - trajectories: Optional[List[Trajectory]] = Field( + trajectories: Optional[list[Trajectory]] = Field( None, description="Trajectory data for calculations associated with a task doc.", ) @@ -874,7 +990,7 @@ def get_uri(dir_name: Union[str, Path]) -> str: def _parse_transformations( dir_name: Path, -) -> Tuple[Dict, Optional[int], Optional[List[str]], Optional[str]]: +) -> tuple[dict, Optional[int], Optional[list[str]], Optional[str]]: """Parse transformations.json file.""" transformations = {} filenames = tuple(dir_name.glob("transformations.json*")) @@ -902,7 +1018,7 @@ def _parse_transformations( return transformations, icsd_id, new_tags, new_author -def _parse_custodian(dir_name: Path) -> Optional[Dict]: +def _parse_custodian(dir_name: Path) -> Optional[dict]: """ Parse custodian.json file. @@ -927,7 +1043,7 @@ def _parse_custodian(dir_name: Path) -> Optional[Dict]: def _parse_orig_inputs( dir_name: Path, -) -> Dict[str, Union[Kpoints, Poscar, PotcarSpec, Incar]]: +) -> dict[str, Union[Kpoints, Poscar, PotcarSpec, Incar]]: """ Parse original input files. @@ -941,7 +1057,7 @@ def _parse_orig_inputs( Returns ------- - Dict[str, Union[Kpints, Poscar, PotcarSpec, Incar]] + dict[str, Union[Kpints, Poscar, PotcarSpec, Incar]] The original POSCAR, KPOINTS, POTCAR, and INCAR data. """ orig_inputs = {} @@ -965,7 +1081,7 @@ def _parse_orig_inputs( return orig_inputs -def _parse_additional_json(dir_name: Path) -> Dict[str, Any]: +def _parse_additional_json(dir_name: Path) -> dict[str, Any]: """Parse additional json files in the directory.""" additional_json = {} for filename in dir_name.glob("*.json*"): @@ -982,7 +1098,7 @@ def _parse_additional_json(dir_name: Path) -> Dict[str, Any]: def _get_max_force(calc_doc: Calculation) -> Optional[float]: """Get max force acting on atoms from a calculation document.""" if calc_doc.output.ionic_steps: - forces: Optional[Union[np.ndarray, List]] = None + forces: Optional[Union[np.ndarray, list]] = None if calc_doc.output.ionic_steps: forces = calc_doc.output.ionic_steps[-1].forces @@ -996,7 +1112,7 @@ def _get_max_force(calc_doc: Calculation) -> Optional[float]: return None -def _get_drift_warnings(calc_doc: Calculation) -> List[str]: +def _get_drift_warnings(calc_doc: Calculation) -> list[str]: """Get warnings of whether the drift on atoms is too large.""" warnings = [] if calc_doc.input.parameters.get("NSW", 0) > 0: @@ -1012,7 +1128,7 @@ def _get_drift_warnings(calc_doc: Calculation) -> List[str]: return warnings -def _get_state(calcs_reversed: List[Calculation], analysis: AnalysisDoc) -> TaskState: +def _get_state(calcs_reversed: list[Calculation], analysis: AnalysisDoc) -> TaskState: """Get state from calculation documents and relaxation analysis.""" all_calcs_completed = all( c.has_vasp_completed == TaskState.SUCCESS for c in calcs_reversed @@ -1022,7 +1138,7 @@ def _get_state(calcs_reversed: List[Calculation], analysis: AnalysisDoc) -> Task return TaskState.FAILED # type: ignore -def _get_run_stats(calcs_reversed: List[Calculation]) -> Dict[str, RunStatistics]: +def _get_run_stats(calcs_reversed: list[Calculation]) -> dict[str, RunStatistics]: """Get summary of runtime statistics for each calculation in this task.""" run_stats = {} total = dict( @@ -1034,7 +1150,7 @@ def _get_run_stats(calcs_reversed: List[Calculation]) -> Dict[str, RunStatistics total_time=0.0, cores=0, ) - for calc_doc in calcs_reversed: + for calc_doc in [cr for cr in calcs_reversed if cr.output.run_stats]: stats = calc_doc.output.run_stats run_stats[calc_doc.task_name] = stats total["average_memory"] = max(total["average_memory"], stats.average_memory) @@ -1050,9 +1166,9 @@ def _get_run_stats(calcs_reversed: List[Calculation]) -> Dict[str, RunStatistics def _find_vasp_files( path: Union[str, Path], - volumetric_files: Tuple[str, ...] = _VOLUMETRIC_FILES, + volumetric_files: tuple[str, ...] = _VOLUMETRIC_FILES, task_names: Optional[list[str]] = None, -) -> Dict[str, Any]: +) -> dict[str, Any]: """ Find VASP files in a directory. diff --git a/emmet-core/emmet/core/vasp/calculation.py b/emmet-core/emmet/core/vasp/calculation.py index bdb70c72c6..67d7df6fcf 100644 --- a/emmet-core/emmet/core/vasp/calculation.py +++ b/emmet-core/emmet/core/vasp/calculation.py @@ -6,7 +6,7 @@ import os from datetime import datetime from pathlib import Path -from typing import Any, Dict, List, Optional, Tuple, Union +from typing import Any, Optional, Union import numpy as np from pydantic import BaseModel, ConfigDict, Field, model_validator @@ -27,8 +27,10 @@ Poscar, Potcar, PotcarSingle, + Procar, Vasprun, VolumetricData, + Wavecar, ) from emmet.core.math import ListMatrix3D, Matrix3D, Vector3D @@ -45,6 +47,8 @@ logger = logging.getLogger(__name__) +VaspObjectTypes = BandStructure | Dos | VolumetricData | Trajectory | Wavecar | Procar + class VaspObject(ValueEnum): """Types of VASP data objects.""" @@ -76,12 +80,31 @@ def get(self, key: Any, default_value: Optional[Any] = None) -> Any: return getattr(self, key, default_value) +class PotcarSummaryStats(BaseModel): + """Specific format of the POTCAR summary statistics used for POTCAR matching.""" + + keywords: dict[str, list[str]] | None = Field( + None, + description=( + "dict of the form `{'header': [list of POTCAR header keywords]," + "'data': [list of POTCAR body keywords]}`" + ), + ) + stats: dict[str, dict[str, float]] | None = Field( + None, + description=( + "dict of the form `{'header': {statistic: value}, 'data': {...}}` " + "based on the data in the POTCAR" + ), + ) + + class PotcarSpec(BaseModel): """Document defining a VASP POTCAR specification.""" - titel: Optional[str] = Field(None, description="TITEL field from POTCAR header") - hash: Optional[str] = Field(None, description="md5 hash of POTCAR file") - summary_stats: Optional[dict] = Field( + titel: str | None = Field(None, description="TITEL field from POTCAR header") + hash: str | None = Field(None, description="md5 hash of POTCAR file") + summary_stats: PotcarSummaryStats | None = Field( None, description="summary statistics used to ID POTCARs without hashing" ) @@ -107,7 +130,7 @@ def from_potcar_single(cls, potcar_single: PotcarSingle) -> "PotcarSpec": ) @classmethod - def from_potcar(cls, potcar: Potcar) -> List["PotcarSpec"]: + def from_potcar(cls, potcar: Potcar) -> list["PotcarSpec"]: """ Get a list of PotcarSpecs from a Potcar. @@ -127,20 +150,20 @@ def from_potcar(cls, potcar: Potcar) -> List["PotcarSpec"]: class CalculationInput(CalculationBaseModel): """Document defining VASP calculation inputs.""" - incar: Optional[Dict[str, Any]] = Field( + incar: Optional[dict[str, Any]] = Field( None, description="INCAR parameters for the calculation" ) - kpoints: Optional[Union[Dict[str, Any], Kpoints]] = Field( + kpoints: Optional[Union[dict[str, Any], Kpoints]] = Field( None, description="KPOINTS for the calculation" ) nkpoints: Optional[int] = Field(None, description="Total number of k-points") - potcar: Optional[List[str]] = Field( + potcar: Optional[list[str]] = Field( None, description="POTCAR symbols in the calculation" ) - potcar_spec: Optional[List[PotcarSpec]] = Field( + potcar_spec: Optional[list[PotcarSpec]] = Field( None, description="Title and hash of POTCAR files used in the calculation" ) - potcar_type: Optional[List[str]] = Field( + potcar_type: Optional[list[str]] = Field( None, description="List of POTCAR functional types." ) parameters: Optional[dict] = Field(None, description="Parameters from vasprun") @@ -201,14 +224,16 @@ def from_vasprun(cls, vasprun: Vasprun) -> "CalculationInput": class RunStatistics(BaseModel): """Summary of the run statistics for a VASP calculation.""" - average_memory: float = Field(0, description="The average memory used in kb") - max_memory: float = Field(0, description="The maximum memory used in kb") - elapsed_time: float = Field(0, description="The real time elapsed in seconds") - system_time: float = Field(0, description="The system CPU time in seconds") + average_memory: float = Field(0.0, description="The average memory used in kb") + max_memory: float = Field(0.0, description="The maximum memory used in kb") + elapsed_time: float = Field(0.0, description="The real time elapsed in seconds") + system_time: float = Field(0.0, description="The system CPU time in seconds") user_time: float = Field( - 0, description="The user CPU time spent by VASP in seconds" + 0.0, description="The user CPU time spent by VASP in seconds" + ) + total_time: float = Field( + 0.0, description="The total CPU time for this calculation" ) - total_time: float = Field(0, description="The total CPU time for this calculation") cores: int = Field(0, description="The number of cores used by VASP") @classmethod @@ -253,18 +278,18 @@ def from_outcar(cls, outcar: Outcar) -> "RunStatistics": class FrequencyDependentDielectric(BaseModel): """Frequency-dependent dielectric data.""" - real: Optional[List[List[float]]] = Field( + real: Optional[list[list[float]]] = Field( None, description="Real part of the frequency dependent dielectric constant, given at" " each energy as 6 components according to XX, YY, ZZ, XY, YZ, ZX", ) - imaginary: Optional[List[List[float]]] = Field( + imaginary: Optional[list[list[float]]] = Field( None, description="Imaginary part of the frequency dependent dielectric constant, " "given at each energy as 6 components according to XX, YY, ZZ, XY, " "YZ, ZX", ) - energy: Optional[List[float]] = Field( + energy: Optional[list[float]] = Field( None, description="Energies at which the real and imaginary parts of the dielectric" "constant are given", @@ -292,12 +317,12 @@ def from_vasprun(cls, vasprun: Vasprun) -> "FrequencyDependentDielectric": class ElectronPhononDisplacedStructures(BaseModel): """Document defining electron phonon displaced structures.""" - temperatures: Optional[List[float]] = Field( + temperatures: Optional[list[float]] = Field( None, description="The temperatures at which the electron phonon displacements " "were generated.", ) - structures: Optional[List[Structure]] = Field( + structures: Optional[list[Structure]] = Field( None, description="The displaced structures corresponding to each temperature." ) @@ -334,11 +359,11 @@ class IonicStep(BaseModel): # type: ignore e_fr_energy: Optional[float] = Field(None, description="The free energy.") e_wo_entrp: Optional[float] = Field(None, description="The energy without entropy.") e_0_energy: Optional[float] = Field(None, description="The internal energy.") - forces: Optional[List[Vector3D]] = Field( + forces: Optional[list[Vector3D]] = Field( None, description="The forces on each atom." ) stress: Optional[Matrix3D] = Field(None, description="The stress on the lattice.") - electronic_steps: Optional[List[ElectronicStep]] = Field( + electronic_steps: Optional[list[ElectronicStep]] = Field( None, description="The electronic convergence steps." ) num_electronic_steps: Optional[int] = Field( @@ -415,30 +440,30 @@ class CalculationOutput(BaseModel): description="Frequency-dependent dielectric information from an LOPTICS " "calculation", ) - ionic_steps: Optional[List[IonicStep]] = Field( + ionic_steps: Optional[list[IonicStep]] = Field( None, description="Energy, forces, structure, etc. for each ionic step" ) - num_electronic_steps: Optional[List[int]] = Field( + num_electronic_steps: Optional[list[int]] = Field( None, description="The number of electronic steps in each ionic step." ) - locpot: Optional[Dict[int, List[float]]] = Field( + locpot: Optional[dict[int, list[float]]] = Field( None, description="Average of the local potential along the crystal axes" ) - outcar: Optional[Dict[str, Any]] = Field( + outcar: Optional[dict[str, Any]] = Field( None, description="Information extracted from the OUTCAR file" ) - force_constants: Optional[List[List[Matrix3D]]] = Field( + force_constants: Optional[list[list[Matrix3D]]] = Field( None, description="Force constants between every pair of atoms in the structure" ) - normalmode_frequencies: Optional[List[float]] = Field( + normalmode_frequencies: Optional[list[float]] = Field( None, description="Frequencies in THz of the normal modes at Gamma" ) - normalmode_eigenvals: Optional[List[float]] = Field( + normalmode_eigenvals: Optional[list[float]] = Field( None, description="Normal mode eigenvalues of phonon modes at Gamma. " "Note the unit changed between VASP 5 and 6.", ) - normalmode_eigenvecs: Optional[List[List[Vector3D]]] = Field( + normalmode_eigenvecs: Optional[list[list[Vector3D]]] = Field( None, description="Normal mode eigenvectors of phonon modes at Gamma" ) elph_displaced_structures: Optional[ElectronPhononDisplacedStructures] = Field( @@ -446,7 +471,7 @@ class CalculationOutput(BaseModel): description="Electron-phonon displaced structures, generated by setting " "PHON_LMC = True.", ) - dos_properties: Optional[Dict[str, Dict[str, Dict[str, float]]]] = Field( + dos_properties: Optional[dict[str, dict[str, dict[str, float]]]] = Field( None, description="Element- and orbital-projected band properties (in eV) for the " "DOS. All properties are with respect to the Fermi level.", @@ -462,7 +487,7 @@ def from_vasp_outputs( outcar: Optional[Outcar], contcar: Optional[Poscar], locpot: Optional[Locpot] = None, - elph_poscars: Optional[List[Path]] = None, + elph_poscars: Optional[list[Path]] = None, store_trajectory: StoreTrajectoryOption = StoreTrajectoryOption.NO, store_onsite_density_matrices: bool = False, ) -> "CalculationOutput": @@ -577,7 +602,7 @@ def from_vasp_outputs( else {} ) - elph_structures: Dict[str, List[Any]] = {} + elph_structures: dict[str, list[Any]] = {} if elph_poscars is not None: elph_structures.update({"temperatures": [], "structures": []}) for elph_poscar in elph_poscars: @@ -642,7 +667,7 @@ class Calculation(CalculationBaseModel): task_name: Optional[str] = Field( None, description="Name of task given by custodian (e.g., relax1, relax2)" ) - output_file_paths: Optional[Dict[str, str]] = Field( + output_file_paths: Optional[dict[str, str]] = Field( None, description="Paths (relative to dir_name) of the VASP output files " "associated with this calculation", @@ -667,8 +692,8 @@ def from_vasp_files( vasprun_file: Union[Path, str], outcar_file: Union[Path, str], contcar_file: Union[Path, str], - volumetric_files: List[str] = None, - elph_poscars: List[Path] = None, + volumetric_files: list[str] = None, + elph_poscars: list[Path] = None, oszicar_file: Optional[Union[Path, str]] = None, parse_dos: Union[str, bool] = False, parse_bandstructure: Union[str, bool] = False, @@ -677,11 +702,11 @@ def from_vasp_files( run_ddec6: Union[bool, str] = False, strip_bandstructure_projections: bool = False, strip_dos_projections: bool = False, - store_volumetric_data: Optional[Tuple[str]] = None, + store_volumetric_data: Optional[tuple[str]] = None, store_trajectory: StoreTrajectoryOption = StoreTrajectoryOption.NO, store_onsite_density_matrices: bool = False, - vasprun_kwargs: Optional[Dict] = None, - ) -> Tuple["Calculation", Dict[VaspObject, Dict]]: + vasprun_kwargs: Optional[dict] = None, + ) -> tuple["Calculation", dict[VaspObject, dict]]: """ Create a VASP calculation document from a directory and file paths. @@ -783,7 +808,7 @@ def from_vasp_files( completed_at = str(datetime.fromtimestamp(vasprun_file.stat().st_mtime)) output_file_paths = _get_output_file_paths(volumetric_files) - vasp_objects: Dict[VaspObject, Any] = _get_volumetric_data( + vasp_objects: dict[VaspObject, Any] = _get_volumetric_data( dir_name, output_file_paths, store_volumetric_data ) @@ -895,8 +920,8 @@ def from_vasprun( cls, path: Union[Path, str], task_name: str = "Unknown vapsrun.xml", - vasprun_kwargs: Optional[Dict] = None, - ) -> Tuple["Calculation", Dict[VaspObject, Dict]]: + vasprun_kwargs: Optional[dict] = None, + ) -> tuple["Calculation", dict[VaspObject, dict]]: """ Create a VASP calculation document from a directory and file paths. @@ -955,7 +980,7 @@ def from_vasprun( ) -def _get_output_file_paths(volumetric_files: List[str]) -> Dict[VaspObject, str]: +def _get_output_file_paths(volumetric_files: list[str]) -> dict[VaspObject, str]: """ Get the output file paths for VASP output files from the list of volumetric files. @@ -966,7 +991,7 @@ def _get_output_file_paths(volumetric_files: List[str]) -> Dict[VaspObject, str] Returns ------- - Dict[VaspObject, str] + dict[VaspObject, str] A mapping between the VASP object type and the file path. """ output_file_paths = {} @@ -979,9 +1004,9 @@ def _get_output_file_paths(volumetric_files: List[str]) -> Dict[VaspObject, str] def _get_volumetric_data( dir_name: Path, - output_file_paths: Dict[VaspObject, str], - store_volumetric_data: Optional[Tuple[str]], -) -> Dict[VaspObject, VolumetricData]: + output_file_paths: dict[VaspObject, str], + store_volumetric_data: Optional[tuple[str]], +) -> dict[VaspObject, VolumetricData]: """ Load volumetric data files from a directory. @@ -999,7 +1024,7 @@ def _get_volumetric_data( Returns ------- - Dict[VaspObject, VolumetricData] + dict[VaspObject, VolumetricData] A dictionary mapping the VASP object data type (`VaspObject.LOCPOT`, `VaspObject.CHGCAR`, etc) to the volumetric data object. """ @@ -1069,7 +1094,7 @@ def _parse_bandstructure( def _get_band_props( complete_dos: CompleteDos, structure: Structure -) -> Dict[str, Dict[str, Dict[str, float]]]: +) -> dict[str, dict[str, dict[str, float]]]: """ Calculate band properties from a CompleteDos object and Structure. @@ -1082,10 +1107,10 @@ def _get_band_props( Returns ------- - Dict + dict A dictionary of element and orbital-projected DOS properties. """ - dosprop_dict: Dict[str, Dict[str, Dict[str, float]]] = {} + dosprop_dict: dict[str, dict[str, dict[str, float]]] = {} for el in structure.composition.elements: el_name = el.name dosprop_dict[el_name] = {} diff --git a/emmet-core/emmet/core/xas.py b/emmet-core/emmet/core/xas.py index 274b582a53..864717cff9 100644 --- a/emmet-core/emmet/core/xas.py +++ b/emmet-core/emmet/core/xas.py @@ -70,15 +70,8 @@ class XASDoc(SpectrumDoc): @classmethod def check_spectrum_non_positive_values(cls, v, eps=1.0e-12) -> XAS: if isinstance(v, dict): - try: - v = XAS.from_dict(v) - except ValueError as exc: - if ( - "Double check the intensities. Most of them are non-positive." - in str(exc) - ): - v["y"] = [y if y > 0.0 else abs(eps) for y in v["y"]] - v = XAS.from_dict(v) + v["y"] = [y if y > 0.0 else abs(eps) for y in v["y"]] + v = XAS.from_dict(v) return v @classmethod diff --git a/emmet-core/tests/vasp/test_vasp.py b/emmet-core/tests/vasp/test_vasp.py index 3918883d21..547f34ac80 100644 --- a/emmet-core/tests/vasp/test_vasp.py +++ b/emmet-core/tests/vasp/test_vasp.py @@ -103,7 +103,7 @@ def test_computed_entry(tasks): @pytest.fixture(scope="session") def task_ldau(test_dir): - with zopen(test_dir / "test_task.json") as f: + with zopen(test_dir / "test_task.json.gz") as f: data = json.load(f) return TaskDoc(**data) @@ -116,7 +116,7 @@ def test_ldau(task_ldau): def test_ldau_validation(test_dir): - with open(test_dir / "old_aflow_ggau_task.json") as f: + with zopen(test_dir / "old_aflow_ggau_task.json.gz") as f: data = json.load(f) task = TaskDoc(**data) diff --git a/test_files/old_aflow_ggau_task.json b/test_files/old_aflow_ggau_task.json deleted file mode 100644 index 00da26283e..0000000000 --- a/test_files/old_aflow_ggau_task.json +++ /dev/null @@ -1,10967 +0,0 @@ -{ - "_id" : "5bc79b662e927b78dbe5bfb6", - "dir_name" : "mc0805.nersc.gov:/global/projecta/projectdirs/matgen/garden/block_2013-06-23-09-28-21-424493/launcher_2013-06-23-20-21-15-188214", - "schema" : { - "code" : "atomate", - "version" : 0.2 - }, - "calcs_reversed" : [ - { - "vasp_version" : "5.2.2", - "has_vasp_completed" : true, - "nsites" : 16, - "is_hubbard" : true, - "hubbards" : { - "Cl" : 0.0, - "O" : 0.0, - "Te" : 0.0, - "Co" : 3.32 - }, - "elements" : [ - "Cl", - "Co", - "O", - "Te" - ], - "nelements" : 4, - "run_type" : "GGA+U", - "input" : { - "incar" : { - "ISTART" : 1, - "PREC" : "accurate", - "ALGO" : "Fast", - "ISPIN" : 2, - "ICHARG" : 1, - "NELM" : 100, - "IBRION" : 1, - "EDIFF" : 0.0001, - "NSW" : 99, - "ISIF" : 3, - "ENCUT" : 520.0, - "MAGMOM" : [ - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 5.0, - 5.0, - 5.0, - 0.6, - 5.0 - ], - "LREAL" : "Auto", - "ISMEAR" : -5, - "SIGMA" : 0.2, - "LMAXMIX" : 4, - "LWAVE" : false, - "LORBIT" : false, - "LPEAD" : false, - "LCALCPOL" : false, - "LCALCEPS" : false, - "EFIELD_PEAD" : [ - 0.0, - 0.0, - 0.0 - ], - "LEFG" : false, - "LDAU" : true, - "LDAUTYPE" : [ - 2 - ], - "LDAUL" : [ - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 2, - 0, - 2 - ], - "LDAUU" : [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 3.32, - 0.0, - 3.32 - ], - "LDAUJ" : [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0 - ] - }, - "kpoints" : { - "comment" : "Kpoints from vasprun.xml", - "nkpoints" : 0, - "generation_style" : "Monkhorst", - "kpoints" : [ - [ - 6, - 4, - 4 - ] - ], - "usershift" : [ - 0.0, - 0.0, - 0.0 - ], - "kpts_weights" : null, - "coord_type" : null, - "labels" : null, - "tet_number" : 0, - "tet_weight" : 0, - "tet_connections" : null, - "genvec1" : [ - 0.16666667, - 0.0, - 0.0 - ], - "genvec2" : [ - 0.0, - 0.25, - 0.0 - ], - "genvec3" : [ - 0.0, - 0.0, - 0.25 - ], - "shift" : [ - 0.5, - 0.5, - 0.5 - ], - "@module" : "pymatgen.io.vasp.inputs", - "@class" : "Kpoints", - "actual_points" : [ - { - "abc" : [ - 0.08333333, - 0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.25, - 0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.41666667, - 0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.41666667, - 0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.25, - 0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.08333333, - 0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.08333333, - 0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.25, - 0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.41666667, - 0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.41666667, - 0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.25, - 0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.08333333, - 0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.08333333, - -0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.25, - -0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.41666667, - -0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.41666667, - -0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.25, - -0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.08333333, - -0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.08333333, - -0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.25, - -0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.41666667, - -0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.41666667, - -0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.25, - -0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.08333333, - -0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.08333333, - 0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.25, - 0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.41666667, - 0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.41666667, - 0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.25, - 0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.08333333, - 0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.08333333, - 0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.25, - 0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.41666667, - 0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.41666667, - 0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.25, - 0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.08333333, - 0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.08333333, - -0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.25, - -0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.41666667, - -0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.41666667, - -0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.25, - -0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.08333333, - -0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.08333333, - -0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.25, - -0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.41666667, - -0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.41666667, - -0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.25, - -0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.08333333, - -0.125, - 0.375 - ], - "weight" : 0.02083333 - } - ] - }, - "potcar" : [ - "Cl", - "O", - "Te", - "O", - "Cl", - "O", - "Te", - "O", - "Cl", - "Co", - "Cl", - "Co" - ], - "potcar_spec" : [ - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE Te 08Apr2002", - "hash" : "72719856e22fb1d3032df6f96d98a0f2" - }, - { - "titel" : "PAW_PBE Te 08Apr2002", - "hash" : "72719856e22fb1d3032df6f96d98a0f2" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE Te 08Apr2002", - "hash" : "72719856e22fb1d3032df6f96d98a0f2" - }, - { - "titel" : "PAW_PBE Te 08Apr2002", - "hash" : "72719856e22fb1d3032df6f96d98a0f2" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Co 06Sep2000", - "hash" : "b169bca4e137294d2ab3df8cbdd09083" - }, - { - "titel" : "PAW_PBE Co 06Sep2000", - "hash" : "b169bca4e137294d2ab3df8cbdd09083" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Co 06Sep2000", - "hash" : "b169bca4e137294d2ab3df8cbdd09083" - }, - { - "titel" : "PAW_PBE Co 06Sep2000", - "hash" : "b169bca4e137294d2ab3df8cbdd09083" - } - ], - "potcar_type" : [ - "PAW_PBE", - "PAW_PBE", - "PAW_PBE", - "PAW_PBE", - "PAW_PBE", - "PAW_PBE", - "PAW_PBE", - "PAW_PBE", - "PAW_PBE", - "PAW_PBE", - "PAW_PBE", - "PAW_PBE" - ], - "parameters" : { - "SYSTEM" : "unknown system", - "LCOMPAT" : false, - "PREC" : "accura", - "ENMAX" : 520.0, - "ENAUG" : 605.392, - "EDIFF" : 0.0001, - "IALGO" : 68, - "IWAVPR" : 11, - "NBANDS" : 81, - "NELECT" : 112.0, - "ISMEAR" : -5, - "SIGMA" : 0.2, - "LREAL" : true, - "ROPT" : [ - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025 - ], - "LMAXPAW" : -100, - "LMAXMIX" : 4, - "ISTART" : 0, - "ICHARG" : 1, - "INIWAV" : 1, - "ISPIN" : 2, - "LNONCOLLINEAR" : false, - "MAGMOM" : [ - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 5.0, - 5.0, - 5.0, - 0.6, - 5.0 - ], - "NUPDOWN" : -1.0, - "LSORBIT" : false, - "SAXIS" : [ - 0.0, - 0.0, - 1.0 - ], - "LSPIRAL" : false, - "QSPIRAL" : [ - 0.0, - 0.0, - 0.0 - ], - "LZEROZ" : false, - "LASPH" : false, - "LMETAGGA" : false, - "NELM" : 100, - "NELMDL" : 0, - "NELMIN" : 2, - "ENINI" : 520.0, - "LDIAG" : true, - "WEIMIN" : 0.001, - "EBREAK" : 3.1e-07, - "DEPER" : 0.3, - "NRMM" : 4, - "TIME" : 0.4, - "AMIX" : 0.4, - "BMIX" : 1.0, - "AMIN" : 0.1, - "AMIX_MAG" : 1.6, - "BMIX_MAG" : 1.0, - "IMIX" : 4, - "MAXMIX" : -45, - "WC" : 100.0, - "INIMIX" : 1, - "MIXPRE" : 1, - "MREMOVE" : 5, - "LDIPOL" : false, - "LMONO" : false, - "IDIPOL" : 0, - "EPSILON" : 1.0, - "DIPOL" : [ - -100.0, - -100.0, - -100.0 - ], - "EFIELD" : 0.0, - "NGX" : 40, - "NGY" : 50, - "NGZ" : 64, - "NGXF" : 80, - "NGYF" : 100, - "NGZF" : 128, - "ADDGRID" : false, - "NSW" : 99, - "IBRION" : 1, - "ISIF" : 3, - "PSTRESS" : 0.0, - "EDIFFG" : 0.001, - "NFREE" : 0, - "POTIM" : 0.5, - "SMASS" : -3.0, - "TEBEG" : 0.0001, - "TEEND" : 0.0001, - "NBLOCK" : 1, - "KBLOCK" : 99, - "NPACO" : 256, - "APACO" : 16.0, - "ISYM" : 2, - "SYMPREC" : 1e-05, - "LORBIT" : false, - "RWIGS" : [ - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0 - ], - "NEDOS" : 301, - "EMIN" : 10.0, - "EMAX" : -10.0, - "EFERMI" : 0.0, - "NWRITE" : 2, - "LWAVE" : false, - "LCHARG" : true, - "LPARD" : false, - "LVTOT" : false, - "LELF" : false, - "LOPTICS" : false, - "STM" : [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0 - ], - "NPAR" : 1, - "NSIM" : 4, - "NBLK" : 32, - "LPLANE" : true, - "LSCALAPACK" : false, - "LSCAAWARE" : false, - "LSCALU" : false, - "LASYNC" : false, - "IDIOT" : 3, - "LMUSIC" : false, - "POMASS" : [ - 35.453, - 16.0, - 127.6, - 16.0, - 35.453, - 16.0, - 127.6, - 16.0, - 35.453, - 58.933, - 35.453, - 58.933 - ], - "LCORR" : true, - "LREAL_COMPAT" : false, - "GGA_COMPAT" : true, - "LBERRY" : false, - "ICORELEVEL" : 0, - "LDAU" : true, - "LDAUTYPE" : [ - 2 - ], - "LDAUL" : [ - 0 - ], - "LDAUU" : [ - 0.0 - ], - "LDAUJ" : [ - 0.0 - ], - "LDAUPRINT" : 0, - "I_CONSTRAINED_M" : 0, - "GGA" : "--", - "VOSKOWN" : 0, - "LHFCALC" : false, - "LHFONE" : false, - "LRHFCALC" : false, - "LTHOMAS" : false, - "LMODELHF" : false, - "ENCUTFOCK" : 0.0, - "ENCUT4O" : -1.0, - "EXXOEP" : 0, - "FOURORBIT" : 0, - "AEXX" : 0.0, - "HFALPHA" : 0.0, - "ALDAX" : 1.0, - "AGGAX" : 1.0, - "ALDAC" : 1.0, - "AGGAC" : 1.0, - "NKREDX" : 1, - "NKREDY" : 1, - "NKREDZ" : 1, - "SHIFTRED" : false, - "ODDONLY" : false, - "EVENONLY" : false, - "LMAXFOCK" : 0, - "NMAXFOCKAE" : 0, - "HFSCREEN" : 0.0, - "HFSCREENC" : 0.0, - "MODEL_GW" : 0, - "MODEL_EPS0" : 10.53420016, - "MODEL_ALPHA" : 1.0, - "LEPSILON" : false, - "LRPA" : false, - "LNABLA" : false, - "LVEL" : false, - "KINTER" : 0, - "CSHIFT" : 0.1, - "OMEGAMAX" : -1.0, - "ORBITALMAG" : false, - "LMAGBLOCH" : false, - "LCHIMAG" : false, - "LGAUGE" : true, - "MAGATOM" : 0, - "MAGDIPOL" : [ - 0.0, - 0.0, - 0.0 - ], - "AVECCONST" : [ - 0.0, - 0.0, - 0.0 - ], - "LTCTE" : false, - "LTETE" : false, - "L2ORDER" : false, - "LGWLF" : false, - "ENCUTGW" : 346.66666667, - "ENCUTGWSOFT" : -2.0, - "ENCUTLF" : -1.0, - "LMAXMP2" : -1, - "SCISSOR" : 0.0, - "NOMEGA" : 0, - "NOMEGAR" : 0, - "NBANDSGW" : -1, - "NBANDSLF" : -1, - "DIM" : 3, - "ANTIRES" : 0, - "LUSEW" : false, - "OMEGATL" : -200.0, - "OMEGAGRID" : 0, - "SELFENERGY" : false, - "LSPECTRAL" : false, - "ODDONLYGW" : false, - "EVENONLYGW" : false, - "NKREDLFX" : 1, - "NKREDLFY" : 1, - "NKREDLFZ" : 1, - "MAXMEM" : 1024, - "TELESCOPE" : 0 - }, - "lattice_rec" : { - "@module" : "pymatgen.core.lattice", - "@class" : "Lattice", - "matrix" : [ - [ - 1.28754424056524, - 2.32481115645997e-05, - -0.00469738419272573 - ], - [ - 1.75226515740408e-05, - 0.932183889244868, - -7.91635225678835e-06 - ], - [ - 0.203937848142843, - -9.10509407612667e-07, - 0.734055033533715 - ] - ] - }, - "structure" : { - "@module" : "pymatgen.core.structure", - "@class" : "Structure", - "lattice" : { - "matrix" : [ - [ - 4.87196666, - 0.00023939, - -1.35336648 - ], - [ - 0.0002305, - 6.73722788, - -0.00039546 - ], - [ - 0.0325234, - -0.00048148, - 8.54921124 - ] - ], - "a" : 5.05644737168763, - "b" : 6.73722789554934, - "c" : 8.54927311702655, - "alpha" : 90.0065824481013, - "beta" : 105.306607273376, - "gamma" : 89.9944985329069, - "volume" : 280.912004386033 - }, - "sites" : [ - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.16054504, - 0.74998936, - 0.49759572 - ], - "xyz" : [ - 0.798526459495694, - 5.05264807638522, - 4.03647805594133 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76149909, - 0.96333395, - 0.16142756 - ], - "xyz" : [ - 3.71547039968072, - 6.49030491681609, - 0.349110007397404 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23853208, - 0.46327695, - 0.83854001 - ], - "xyz" : [ - 1.18949929859866, - 3.12085574565198, - 6.84585114970239 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23852166, - 0.0366917, - 0.83854862 - ], - "xyz" : [ - 1.18935048483241, - 0.246853699515226, - 6.84610755789285 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.40630505, - 0.25000793, - 0.75409072 - ], - "xyz" : [ - 2.00408787834035, - 1.68409458198314, - 5.89690235594297 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.74902929, - 0.24999573, - 0.9267364 - ], - "xyz" : [ - 3.679443970891, - 1.68401130711681, - 6.90905525046155 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.74549685, - 0.75000024, - 0.80111274 - ], - "xyz" : [ - 3.65826358347846, - 5.05271527166356, - 5.8396549984847 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.25095492, - 0.75000564, - 0.07329935 - ], - "xyz" : [ - 1.22520082378278, - 5.0529836918925, - 0.286721052955218 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.59366155, - 0.74999147, - 0.24596015 - ], - "xyz" : [ - 2.90047161230027, - 5.05288713319162, - 1.29902704511052 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76148788, - 0.53670171, - 0.16143891 - ], - "xyz" : [ - 3.71531781534373, - 3.61598628683288, - 0.349390928168849 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.25450917, - 0.24999959, - 0.19888962 - ], - "xyz" : [ - 1.24648638247688, - 1.68426937331254, - 1.35580633045485 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.23110117, - 0.74998843, - 0.77457714 - ], - "xyz" : [ - 1.15128194981518, - 5.05252534018115, - 6.30896242414374 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.76885137, - 0.25001225, - 0.22538046 - ], - "xyz" : [ - 3.75320600781171, - 1.68446504018711, - 0.886188619803908 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.608e-05, - 0.50000858, - 1.057e-05 - ], - "xyz" : [ - 0.0001939369739208, - 3.36867174417536, - -0.0001291303632384 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.83947218, - 0.25000364, - 0.50238286 - ], - "xyz" : [ - 4.10627729750546, - 1.68429056745522, - 3.15876481775135 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.66e-05, - 0.99999283, - 9.2e-06 - ], - "xyz" : [ - 0.000311672209151, - 6.73717957362036, - -0.0003392703047118 - ], - "label" : "Co" - } - ] - } - }, - "output" : { - "ionic_steps" : [ - { - "e_fr_energy" : -79.70597025, - "e_wo_entrp" : -79.70597025, - "e_0_energy" : 0.0, - "forces" : [ - [ - 0.00946619, - -0.00011329, - -0.00936174 - ], - [ - 0.01526707, - -0.01859952, - -0.00593067 - ], - [ - -0.02568452, - -0.00018406, - 0.02017709 - ], - [ - -0.02160331, - 0.008271, - 0.01476913 - ], - [ - -0.01212099, - -0.00938336, - 0.01039623 - ], - [ - -0.00904162, - 0.0010074, - 0.03964873 - ], - [ - -0.02812936, - -0.00058494, - -0.03669305 - ], - [ - 0.0109616, - -0.00100911, - -0.03901985 - ], - [ - 0.02258175, - 0.00953558, - -0.02740245 - ], - [ - 0.01957412, - 0.01005882, - -0.01178317 - ], - [ - 0.02921928, - 0.00079021, - 0.03611757 - ], - [ - -0.00081672, - 0.00086543, - 0.01911479 - ], - [ - 0.00146435, - -0.00085108, - -0.01878646 - ], - [ - -0.00045952, - -0.00064673, - -0.0003821 - ], - [ - -0.01013077, - 0.00025812, - 0.00937059 - ], - [ - -0.00054754, - 0.00058555, - -0.00023464 - ] - ], - "stress" : [ - [ - 1.10857549, - -0.09889586, - -0.29784087 - ], - [ - -0.09889976, - 0.85842056, - 0.12289575 - ], - [ - -0.29782352, - 0.12289364, - 0.3723803 - ] - ], - "electronic_steps" : [ - { - "alphaZ" : 265.67316889, - "ewald" : -4771.61072577, - "hartreedc" : -3293.04726772, - "XCdc" : 264.34682808, - "pawpsdc" : 5330.08618509, - "pawaedc" : -5437.61689609, - "eentropy" : 0.0, - "bandstr" : 802.77278158, - "atom" : 7933.79896004, - "e_fr_energy" : 1094.40303412, - "e_wo_entrp" : 1094.40303412, - "e_0_energy" : 1094.40303412 - }, - { - "e_fr_energy" : 106.9632554, - "e_wo_entrp" : 106.9632554, - "e_0_energy" : 106.9632554 - }, - { - "e_fr_energy" : -69.55713518, - "e_wo_entrp" : -69.55713518, - "e_0_energy" : -69.55713518 - }, - { - "e_fr_energy" : -79.41417968, - "e_wo_entrp" : -79.41417968, - "e_0_energy" : -79.41417968 - }, - { - "e_fr_energy" : -79.69636823, - "e_wo_entrp" : -79.69636823, - "e_0_energy" : -79.69636823 - }, - { - "e_fr_energy" : -79.70494904, - "e_wo_entrp" : -79.70494904, - "e_0_energy" : -79.70494904 - }, - { - "e_fr_energy" : -79.70599223, - "e_wo_entrp" : -79.70599223, - "e_0_energy" : -79.70599223 - }, - { - "alphaZ" : 265.67316889, - "ewald" : -4771.61072577, - "hartreedc" : -3292.92576025, - "XCdc" : 264.3448249, - "pawpsdc" : 5329.76709692, - "pawaedc" : -5437.32409727, - "eentropy" : 0.0, - "bandstr" : -371.42943772, - "atom" : 7933.79896004, - "e_fr_energy" : -79.70597025, - "e_wo_entrp" : -79.70597025, - "e_0_energy" : -79.70597025 - } - ], - "structure" : { - "@module" : "pymatgen.core.structure", - "@class" : "Structure", - "lattice" : { - "matrix" : [ - [ - 4.87196666, - 0.00023939, - -1.35336648 - ], - [ - 0.0002305, - 6.73722788, - -0.00039546 - ], - [ - 0.0325234, - -0.00048148, - 8.54921124 - ] - ], - "a" : 5.05644737168763, - "b" : 6.73722789554934, - "c" : 8.54927311702655, - "alpha" : 90.0065824481013, - "beta" : 105.306607273376, - "gamma" : 89.9944985329069, - "volume" : 280.912004386033 - }, - "sites" : [ - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.16054504, - 0.74998936, - 0.49759572 - ], - "xyz" : [ - 0.798526459495694, - 5.05264807638522, - 4.03647805594133 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76149909, - 0.96333395, - 0.16142756 - ], - "xyz" : [ - 3.71547039968072, - 6.49030491681609, - 0.349110007397404 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23853208, - 0.46327695, - 0.83854001 - ], - "xyz" : [ - 1.18949929859866, - 3.12085574565198, - 6.84585114970239 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23852166, - 0.0366917, - 0.83854862 - ], - "xyz" : [ - 1.18935048483241, - 0.246853699515226, - 6.84610755789285 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.40630505, - 0.25000793, - 0.75409072 - ], - "xyz" : [ - 2.00408787834035, - 1.68409458198314, - 5.89690235594297 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.74902929, - 0.24999573, - 0.9267364 - ], - "xyz" : [ - 3.679443970891, - 1.68401130711681, - 6.90905525046155 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.74549685, - 0.75000024, - 0.80111274 - ], - "xyz" : [ - 3.65826358347846, - 5.05271527166356, - 5.8396549984847 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.25095492, - 0.75000564, - 0.07329935 - ], - "xyz" : [ - 1.22520082378278, - 5.0529836918925, - 0.286721052955218 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.59366155, - 0.74999147, - 0.24596015 - ], - "xyz" : [ - 2.90047161230027, - 5.05288713319162, - 1.29902704511052 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76148788, - 0.53670171, - 0.16143891 - ], - "xyz" : [ - 3.71531781534373, - 3.61598628683288, - 0.349390928168849 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.25450917, - 0.24999959, - 0.19888962 - ], - "xyz" : [ - 1.24648638247688, - 1.68426937331254, - 1.35580633045485 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.23110117, - 0.74998843, - 0.77457714 - ], - "xyz" : [ - 1.15128194981518, - 5.05252534018115, - 6.30896242414374 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.76885137, - 0.25001225, - 0.22538046 - ], - "xyz" : [ - 3.75320600781171, - 1.68446504018711, - 0.886188619803908 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.608e-05, - 0.50000858, - 1.057e-05 - ], - "xyz" : [ - 0.0001939369739208, - 3.36867174417536, - -0.0001291303632384 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.83947218, - 0.25000364, - 0.50238286 - ], - "xyz" : [ - 4.10627729750546, - 1.68429056745522, - 3.15876481775135 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.66e-05, - 0.99999283, - 9.2e-06 - ], - "xyz" : [ - 0.000311672209151, - 6.73717957362036, - -0.0003392703047118 - ], - "label" : "Co" - } - ] - } - }, - { - "e_fr_energy" : -79.70665916, - "e_wo_entrp" : -79.70665916, - "e_0_energy" : 0.0, - "forces" : [ - [ - 0.00355023, - 7.23e-05, - 0.00446813 - ], - [ - 0.01960538, - 0.00083975, - -0.01166286 - ], - [ - -0.00490824, - -0.02410983, - -0.00784988 - ], - [ - -0.01232333, - 0.01196937, - 0.00208189 - ], - [ - -0.0168019, - 0.01477597, - 0.0568302 - ], - [ - -0.02495287, - -0.00095483, - 0.02447731 - ], - [ - -0.0074403, - 0.00043293, - -0.01250556 - ], - [ - 0.02238201, - 0.00103558, - -0.02601513 - ], - [ - 0.00450905, - -0.01553124, - -0.03735933 - ], - [ - 0.01237108, - 0.01153112, - -0.00197831 - ], - [ - 0.00645186, - -0.00027832, - 0.01253499 - ], - [ - -0.00078387, - -0.00141367, - 0.00929284 - ], - [ - 7.634e-05, - 0.00146444, - -0.00886916 - ], - [ - 0.00040288, - 0.00087402, - 0.00041075 - ], - [ - -0.00255353, - 4.711e-05, - -0.00428689 - ], - [ - 0.0004152, - -0.00075468, - 0.00043102 - ] - ], - "stress" : [ - [ - -0.25181621, - 0.06955274, - -0.68307484 - ], - [ - 0.06954893, - -0.34276245, - -0.07519312 - ], - [ - -0.68308196, - -0.07518809, - -1.36685363 - ] - ], - "electronic_steps" : [ - { - "alphaZ" : 265.34489536, - "ewald" : -4769.86229319, - "hartreedc" : -3291.51057818, - "XCdc" : 264.18344131, - "pawpsdc" : 5329.7342364, - "pawaedc" : -5437.28517015, - "eentropy" : 0.0, - "bandstr" : -374.11070741, - "atom" : 7933.79896004, - "e_fr_energy" : -79.70721581, - "e_wo_entrp" : -79.70721581, - "e_0_energy" : -79.70721581 - }, - { - "e_fr_energy" : -79.70675809, - "e_wo_entrp" : -79.70675809, - "e_0_energy" : -79.70675809 - }, - { - "alphaZ" : 265.34489536, - "ewald" : -4769.86229319, - "hartreedc" : -3293.30795274, - "XCdc" : 264.29437731, - "pawpsdc" : 5329.46190542, - "pawaedc" : -5437.06024173, - "eentropy" : 0.0, - "bandstr" : -372.37630964, - "atom" : 7933.79896004, - "e_fr_energy" : -79.70665916, - "e_wo_entrp" : -79.70665916, - "e_0_energy" : -79.70665916 - } - ], - "structure" : { - "@module" : "pymatgen.core.structure", - "@class" : "Structure", - "lattice" : { - "matrix" : [ - [ - 4.87503495, - -0.00010314, - -1.3544 - ], - [ - -0.00012155, - 6.74028524, - 4.213e-05 - ], - [ - 0.03119645, - 7.203e-05, - 8.55088908 - ] - ], - "a" : 5.05968033914786, - "b" : 6.74028524122764, - "c" : 8.55094598755858, - "alpha" : 89.9991630075578, - "beta" : 105.317518063952, - "gamma" : 90.0022593505773, - "volume" : 281.25953630278 - }, - "sites" : [ - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.16063903, - 0.74998854, - 0.49755777 - ], - "xyz" : [ - 0.798551760570978, - 5.05515595710777, - 4.03702339694734 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76165034, - 0.96320076, - 0.16141803 - ], - "xyz" : [ - 3.717990619629, - 6.49218093610942, - 0.348729029194131 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23827726, - 0.46327565, - 0.83861353 - ], - "xyz" : [ - 1.18771542419295, - 3.12264585516238, - 6.84818807287639 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23830741, - 0.03675093, - 0.83859805 - ], - "xyz" : [ - 1.18791376765536, - 0.247747576226547, - 6.84799690046697 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.40618477, - 0.24994075, - 0.75413034 - ], - "xyz" : [ - 2.00366075905484, - 1.68468437421074, - 5.89835876671848 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.74893836, - 0.25000296, - 0.92694574 - ], - "xyz" : [ - 3.67998770896652, - 1.68508078364351, - 6.91185862375922 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.74521998, - 0.74999604, - 0.80086186 - ], - "xyz" : [ - 3.65786633289204, - 5.05516806256149, - 5.83878658968365 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.25106481, - 0.74999839, - 0.07309656 - ], - "xyz" : [ - 1.22613891434002, - 5.05518244846148, - 0.285029995457735 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.59388595, - 0.75005973, - 0.24584105 - ], - "xyz" : [ - 2.90279296082804, - 5.05557298177134, - 1.29783201919716 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76168194, - 0.53677373, - 0.16140314 - ], - "xyz" : [ - 3.71819603842377, - 3.61794111553163, - 0.348540942044956 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.25479684, - 0.25000525, - 0.19913897 - ], - "xyz" : [ - 1.24832554093208, - 1.68509476073144, - 1.35772893660063 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.23109237, - 0.74999463, - 0.77468361 - ], - "xyz" : [ - 1.15065959708624, - 5.05520970026165, - 6.31127371254974 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.76886657, - 0.25000615, - 0.22527685 - ], - "xyz" : [ - 3.75524885037627, - 1.6850496885477, - 0.884975006992897 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.155e-05, - 0.50000395, - 7.69e-06 - ], - "xyz" : [ - -4.2289257495e-06, - 3.37016924348934, - 7.11781834387e-05 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.83937162, - 0.2500055, - 0.50241981 - ], - "xyz" : [ - 4.10760930985127, - 1.68505799807885, - 3.15930167750839 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.119e-05, - 0.99999702, - 7.02e-06 - ], - "xyz" : [ - -6.67789976115e-05, - 6.7402651533015, - 8.70013797942e-05 - ], - "label" : "Co" - } - ] - } - } - ], - "efermi" : 2.15092374, - "bandgap" : 2.4452, - "cbm" : 4.5251, - "vbm" : 2.0799, - "is_gap_direct" : false, - "epsilon_static" : [], - "epsilon_static_wolfe" : [], - "epsilon_ionic" : [], - "structure" : { - "@module" : "pymatgen.core.structure", - "@class" : "Structure", - "lattice" : { - "matrix" : [ - [ - 4.87503495, - -0.00010314, - -1.3544 - ], - [ - -0.00012155, - 6.74028524, - 4.213e-05 - ], - [ - 0.03119645, - 7.203e-05, - 8.55088908 - ] - ], - "a" : 5.05968033914786, - "b" : 6.74028524122764, - "c" : 8.55094598755858, - "alpha" : 89.9991630075578, - "beta" : 105.317518063952, - "gamma" : 90.0022593505773, - "volume" : 281.25953630278 - }, - "sites" : [ - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.16063903, - 0.74998854, - 0.49755777 - ], - "xyz" : [ - 0.798551760570978, - 5.05515595710777, - 4.03702339694734 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76165034, - 0.96320076, - 0.16141803 - ], - "xyz" : [ - 3.717990619629, - 6.49218093610942, - 0.348729029194131 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23827726, - 0.46327565, - 0.83861353 - ], - "xyz" : [ - 1.18771542419295, - 3.12264585516238, - 6.84818807287639 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23830741, - 0.03675093, - 0.83859805 - ], - "xyz" : [ - 1.18791376765536, - 0.247747576226547, - 6.84799690046697 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.40618477, - 0.24994075, - 0.75413034 - ], - "xyz" : [ - 2.00366075905484, - 1.68468437421074, - 5.89835876671848 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.74893836, - 0.25000296, - 0.92694574 - ], - "xyz" : [ - 3.67998770896652, - 1.68508078364351, - 6.91185862375922 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.74521998, - 0.74999604, - 0.80086186 - ], - "xyz" : [ - 3.65786633289204, - 5.05516806256149, - 5.83878658968365 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.25106481, - 0.74999839, - 0.07309656 - ], - "xyz" : [ - 1.22613891434002, - 5.05518244846148, - 0.285029995457735 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.59388595, - 0.75005973, - 0.24584105 - ], - "xyz" : [ - 2.90279296082804, - 5.05557298177134, - 1.29783201919716 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76168194, - 0.53677373, - 0.16140314 - ], - "xyz" : [ - 3.71819603842377, - 3.61794111553163, - 0.348540942044956 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.25479684, - 0.25000525, - 0.19913897 - ], - "xyz" : [ - 1.24832554093208, - 1.68509476073144, - 1.35772893660063 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.23109237, - 0.74999463, - 0.77468361 - ], - "xyz" : [ - 1.15065959708624, - 5.05520970026165, - 6.31127371254974 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.76886657, - 0.25000615, - 0.22527685 - ], - "xyz" : [ - 3.75524885037627, - 1.6850496885477, - 0.884975006992897 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.155e-05, - 0.50000395, - 7.69e-06 - ], - "xyz" : [ - -4.2289257495e-06, - 3.37016924348934, - 7.11781834387e-05 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.83937162, - 0.2500055, - 0.50241981 - ], - "xyz" : [ - 4.10760930985127, - 1.68505799807885, - 3.15930167750839 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.119e-05, - 0.99999702, - 7.02e-06 - ], - "xyz" : [ - -6.67789976115e-05, - 6.7402651533015, - 8.70013797942e-05 - ], - "label" : "Co" - } - ] - }, - "energy" : -79.70665916, - "energy_per_atom" : -4.9816661975, - "is_metal" : false, - "outcar" : { - "@module" : "pymatgen.io.vasp.outputs", - "@class" : "Outcar", - "efermi" : 2.1509, - "magnetization" : [ - { - "s" : 0.003, - "p" : 0.062, - "d" : 0.0, - "tot" : 0.065 - }, - { - "s" : 0.009, - "p" : 0.072, - "d" : 0.0, - "tot" : 0.081 - }, - { - "s" : 0.009, - "p" : 0.072, - "d" : 0.0, - "tot" : 0.081 - }, - { - "s" : 0.009, - "p" : 0.072, - "d" : 0.0, - "tot" : 0.081 - }, - { - "s" : 0.0, - "p" : 0.026, - "d" : 0.005, - "tot" : 0.032 - }, - { - "s" : 0.01, - "p" : 0.073, - "d" : 0.0, - "tot" : 0.083 - }, - { - "s" : 0.01, - "p" : 0.094, - "d" : 0.0, - "tot" : 0.104 - }, - { - "s" : 0.01, - "p" : 0.073, - "d" : 0.0, - "tot" : 0.083 - }, - { - "s" : 0.0, - "p" : 0.026, - "d" : 0.005, - "tot" : 0.032 - }, - { - "s" : 0.009, - "p" : 0.072, - "d" : 0.0, - "tot" : 0.081 - }, - { - "s" : 0.01, - "p" : 0.094, - "d" : 0.0, - "tot" : 0.104 - }, - { - "s" : 0.02, - "p" : 0.018, - "d" : 2.645, - "tot" : 2.683 - }, - { - "s" : 0.02, - "p" : 0.018, - "d" : 2.645, - "tot" : 2.683 - }, - { - "s" : 0.014, - "p" : 0.01, - "d" : 2.673, - "tot" : 2.697 - }, - { - "s" : 0.003, - "p" : 0.062, - "d" : 0.0, - "tot" : 0.065 - }, - { - "s" : 0.014, - "p" : 0.01, - "d" : 2.673, - "tot" : 2.697 - } - ], - "charge" : [ - { - "s" : 1.597, - "p" : 3.533, - "d" : 0.0, - "tot" : 5.13 - }, - { - "s" : 1.568, - "p" : 3.467, - "d" : 0.0, - "tot" : 5.036 - }, - { - "s" : 1.568, - "p" : 3.467, - "d" : 0.0, - "tot" : 5.035 - }, - { - "s" : 1.568, - "p" : 3.467, - "d" : 0.0, - "tot" : 5.035 - }, - { - "s" : 1.429, - "p" : 1.538, - "d" : 0.23, - "tot" : 3.197 - }, - { - "s" : 1.57, - "p" : 3.438, - "d" : 0.0, - "tot" : 5.007 - }, - { - "s" : 1.597, - "p" : 3.548, - "d" : 0.0, - "tot" : 5.145 - }, - { - "s" : 1.57, - "p" : 3.438, - "d" : 0.0, - "tot" : 5.008 - }, - { - "s" : 1.428, - "p" : 1.539, - "d" : 0.231, - "tot" : 3.198 - }, - { - "s" : 1.568, - "p" : 3.467, - "d" : 0.0, - "tot" : 5.035 - }, - { - "s" : 1.597, - "p" : 3.548, - "d" : 0.0, - "tot" : 5.145 - }, - { - "s" : 0.303, - "p" : 0.345, - "d" : 7.092, - "tot" : 7.74 - }, - { - "s" : 0.303, - "p" : 0.344, - "d" : 7.092, - "tot" : 7.74 - }, - { - "s" : 0.288, - "p" : 0.34, - "d" : 7.085, - "tot" : 7.713 - }, - { - "s" : 1.597, - "p" : 3.532, - "d" : 0.0, - "tot" : 5.13 - }, - { - "s" : 0.288, - "p" : 0.34, - "d" : 7.085, - "tot" : 7.713 - } - ], - "total_magnetization" : 12.0000006, - "nelect" : 111.9999991, - "is_stopped" : false - } - }, - "formula_pretty" : "Co2TeCl2O3", - "composition_reduced" : { - "Co" : 2.0, - "Te" : 1.0, - "Cl" : 2.0, - "O" : 3.0 - }, - "composition_unit_cell" : { - "Cl" : 4.0, - "O" : 6.0, - "Te" : 2.0, - "Co" : 4.0 - }, - "formula_anonymous" : "AB2C2D3", - "formula_reduced_abc" : "Cl2 Co2 O3 Te1", - "dir_name" : "/global/projecta/projectdirs/matgen/garden/block_2013-06-23-09-28-21-424493/launcher_2013-06-23-20-21-15-188214", - "completed_at" : "2013-06-23 16:27:42", - "task" : { - "type" : "relax2", - "name" : "relax2" - }, - "output_file_paths" : {} - }, - { - "vasp_version" : "5.2.2", - "has_vasp_completed" : true, - "nsites" : 16, - "elements" : [ - "Cl", - "Co", - "O", - "Te" - ], - "nelements" : 4, - "run_type" : "GGA+U", - "input" : { - "incar" : { - "PREC" : "accurate", - "ALGO" : "Fast", - "ISPIN" : 2, - "ICHARG" : 1, - "NELM" : 100, - "IBRION" : 1, - "EDIFF" : 0.0001, - "NSW" : 99, - "ISIF" : 3, - "ENCUT" : 520.0, - "MAGMOM" : [ - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 5.0, - 5.0, - 5.0, - 0.6, - 5.0 - ], - "LREAL" : "Auto", - "ISMEAR" : -5, - "SIGMA" : 0.2, - "LMAXMIX" : 4, - "LWAVE" : false, - "LORBIT" : false, - "LPEAD" : false, - "LCALCPOL" : false, - "LCALCEPS" : false, - "EFIELD_PEAD" : [ - 0.0, - 0.0, - 0.0 - ], - "LEFG" : false, - "LDAU" : true, - "LDAUTYPE" : [ - 2 - ], - "LDAUL" : [ - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 2, - 0, - 2 - ], - "LDAUU" : [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 3.32, - 0.0, - 3.32 - ], - "LDAUJ" : [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0 - ] - }, - "kpoints" : { - "comment" : "Kpoints from vasprun.xml", - "nkpoints" : 0, - "generation_style" : "Monkhorst", - "kpoints" : [ - [ - 6, - 4, - 4 - ] - ], - "usershift" : [ - 0.0, - 0.0, - 0.0 - ], - "kpts_weights" : null, - "coord_type" : null, - "labels" : null, - "tet_number" : 0, - "tet_weight" : 0, - "tet_connections" : null, - "genvec1" : [ - 0.16666667, - 0.0, - 0.0 - ], - "genvec2" : [ - 0.0, - 0.25, - 0.0 - ], - "genvec3" : [ - 0.0, - 0.0, - 0.25 - ], - "shift" : [ - 0.5, - 0.5, - 0.5 - ], - "@module" : "pymatgen.io.vasp.inputs", - "@class" : "Kpoints", - "actual_points" : [ - { - "abc" : [ - 0.08333333, - 0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.25, - 0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.41666667, - 0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.41666667, - 0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.25, - 0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.08333333, - 0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.08333333, - 0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.25, - 0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.41666667, - 0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.41666667, - 0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.25, - 0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.08333333, - 0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.08333333, - -0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.25, - -0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.41666667, - -0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.41666667, - -0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.25, - -0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.08333333, - -0.375, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.08333333, - -0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.25, - -0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.41666667, - -0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.41666667, - -0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.25, - -0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.08333333, - -0.125, - 0.125 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.08333333, - 0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.25, - 0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.41666667, - 0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.41666667, - 0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.25, - 0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.08333333, - 0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.08333333, - 0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.25, - 0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.41666667, - 0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.41666667, - 0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.25, - 0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.08333333, - 0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.08333333, - -0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.25, - -0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.41666667, - -0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.41666667, - -0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.25, - -0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.08333333, - -0.375, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.08333333, - -0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.25, - -0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - 0.41666667, - -0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.41666667, - -0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.25, - -0.125, - 0.375 - ], - "weight" : 0.02083333 - }, - { - "abc" : [ - -0.08333333, - -0.125, - 0.375 - ], - "weight" : 0.02083333 - } - ] - }, - "potcar" : [ - "Cl", - "O", - "Te", - "O", - "Cl", - "O", - "Te", - "O", - "Cl", - "Co", - "Cl", - "Co" - ], - "potcar_spec" : [ - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE Te 08Apr2002", - "hash" : "72719856e22fb1d3032df6f96d98a0f2" - }, - { - "titel" : "PAW_PBE Te 08Apr2002", - "hash" : "72719856e22fb1d3032df6f96d98a0f2" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE Te 08Apr2002", - "hash" : "72719856e22fb1d3032df6f96d98a0f2" - }, - { - "titel" : "PAW_PBE Te 08Apr2002", - "hash" : "72719856e22fb1d3032df6f96d98a0f2" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Co 06Sep2000", - "hash" : "b169bca4e137294d2ab3df8cbdd09083" - }, - { - "titel" : "PAW_PBE Co 06Sep2000", - "hash" : "b169bca4e137294d2ab3df8cbdd09083" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Co 06Sep2000", - "hash" : "b169bca4e137294d2ab3df8cbdd09083" - }, - { - "titel" : "PAW_PBE Co 06Sep2000", - "hash" : "b169bca4e137294d2ab3df8cbdd09083" - } - ], - "potcar_type" : [ - "PAW_PBE", - "PAW_PBE", - "PAW_PBE", - "PAW_PBE", - "PAW_PBE", - "PAW_PBE", - "PAW_PBE", - "PAW_PBE", - "PAW_PBE", - "PAW_PBE", - "PAW_PBE", - "PAW_PBE" - ], - "parameters" : { - "SYSTEM" : "unknown system", - "LCOMPAT" : false, - "PREC" : "accura", - "ENMAX" : 520.0, - "ENAUG" : 605.392, - "EDIFF" : 0.0001, - "IALGO" : 68, - "IWAVPR" : 11, - "NBANDS" : 81, - "NELECT" : 112.0, - "ISMEAR" : -5, - "SIGMA" : 0.2, - "LREAL" : true, - "ROPT" : [ - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025 - ], - "LMAXPAW" : -100, - "LMAXMIX" : 4, - "ISTART" : 0, - "ICHARG" : 1, - "INIWAV" : 1, - "ISPIN" : 2, - "LNONCOLLINEAR" : false, - "MAGMOM" : [ - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 5.0, - 5.0, - 5.0, - 0.6, - 5.0 - ], - "NUPDOWN" : -1.0, - "LSORBIT" : false, - "SAXIS" : [ - 0.0, - 0.0, - 1.0 - ], - "LSPIRAL" : false, - "QSPIRAL" : [ - 0.0, - 0.0, - 0.0 - ], - "LZEROZ" : false, - "LASPH" : false, - "LMETAGGA" : false, - "NELM" : 100, - "NELMDL" : -5, - "NELMIN" : 2, - "ENINI" : 520.0, - "LDIAG" : true, - "WEIMIN" : 0.001, - "EBREAK" : 3.1e-07, - "DEPER" : 0.3, - "NRMM" : 4, - "TIME" : 0.4, - "AMIX" : 0.4, - "BMIX" : 1.0, - "AMIN" : 0.1, - "AMIX_MAG" : 1.6, - "BMIX_MAG" : 1.0, - "IMIX" : 4, - "MAXMIX" : -45, - "WC" : 100.0, - "INIMIX" : 1, - "MIXPRE" : 1, - "MREMOVE" : 5, - "LDIPOL" : false, - "LMONO" : false, - "IDIPOL" : 0, - "EPSILON" : 1.0, - "DIPOL" : [ - -100.0, - -100.0, - -100.0 - ], - "EFIELD" : 0.0, - "NGX" : 40, - "NGY" : 50, - "NGZ" : 64, - "NGXF" : 80, - "NGYF" : 100, - "NGZF" : 128, - "ADDGRID" : false, - "NSW" : 99, - "IBRION" : 1, - "ISIF" : 3, - "PSTRESS" : 0.0, - "EDIFFG" : 0.001, - "NFREE" : 0, - "POTIM" : 0.5, - "SMASS" : -3.0, - "TEBEG" : 0.0001, - "TEEND" : 0.0001, - "NBLOCK" : 1, - "KBLOCK" : 99, - "NPACO" : 256, - "APACO" : 16.0, - "ISYM" : 2, - "SYMPREC" : 1e-05, - "LORBIT" : false, - "RWIGS" : [ - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0 - ], - "NEDOS" : 301, - "EMIN" : 10.0, - "EMAX" : -10.0, - "EFERMI" : 0.0, - "NWRITE" : 2, - "LWAVE" : false, - "LCHARG" : true, - "LPARD" : false, - "LVTOT" : false, - "LELF" : false, - "LOPTICS" : false, - "STM" : [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0 - ], - "NPAR" : 1, - "NSIM" : 4, - "NBLK" : 32, - "LPLANE" : true, - "LSCALAPACK" : false, - "LSCAAWARE" : false, - "LSCALU" : false, - "LASYNC" : false, - "IDIOT" : 3, - "LMUSIC" : false, - "POMASS" : [ - 35.453, - 16.0, - 127.6, - 16.0, - 35.453, - 16.0, - 127.6, - 16.0, - 35.453, - 58.933, - 35.453, - 58.933 - ], - "LCORR" : true, - "LREAL_COMPAT" : false, - "GGA_COMPAT" : true, - "LBERRY" : false, - "ICORELEVEL" : 0, - "LDAU" : true, - "LDAUTYPE" : [ - 2 - ], - "LDAUL" : [ - 0 - ], - "LDAUU" : [ - 0.0 - ], - "LDAUJ" : [ - 0.0 - ], - "LDAUPRINT" : 0, - "I_CONSTRAINED_M" : 0, - "GGA" : "--", - "VOSKOWN" : 0, - "LHFCALC" : false, - "LHFONE" : false, - "LRHFCALC" : false, - "LTHOMAS" : false, - "LMODELHF" : false, - "ENCUTFOCK" : 0.0, - "ENCUT4O" : -1.0, - "EXXOEP" : 0, - "FOURORBIT" : 0, - "AEXX" : 0.0, - "HFALPHA" : 0.0, - "ALDAX" : 1.0, - "AGGAX" : 1.0, - "ALDAC" : 1.0, - "AGGAC" : 1.0, - "NKREDX" : 1, - "NKREDY" : 1, - "NKREDZ" : 1, - "SHIFTRED" : false, - "ODDONLY" : false, - "EVENONLY" : false, - "LMAXFOCK" : 0, - "NMAXFOCKAE" : 0, - "HFSCREEN" : 0.0, - "HFSCREENC" : 0.0, - "MODEL_GW" : 0, - "MODEL_EPS0" : 10.31900526, - "MODEL_ALPHA" : 1.0, - "LEPSILON" : false, - "LRPA" : false, - "LNABLA" : false, - "LVEL" : false, - "KINTER" : 0, - "CSHIFT" : 0.1, - "OMEGAMAX" : -1.0, - "ORBITALMAG" : false, - "LMAGBLOCH" : false, - "LCHIMAG" : false, - "LGAUGE" : true, - "MAGATOM" : 0, - "MAGDIPOL" : [ - 0.0, - 0.0, - 0.0 - ], - "AVECCONST" : [ - 0.0, - 0.0, - 0.0 - ], - "LTCTE" : false, - "LTETE" : false, - "L2ORDER" : false, - "LGWLF" : false, - "ENCUTGW" : 346.66666667, - "ENCUTGWSOFT" : -2.0, - "ENCUTLF" : -1.0, - "LMAXMP2" : -1, - "SCISSOR" : 0.0, - "NOMEGA" : 0, - "NOMEGAR" : 0, - "NBANDSGW" : -1, - "NBANDSLF" : -1, - "DIM" : 3, - "ANTIRES" : 0, - "LUSEW" : false, - "OMEGATL" : -200.0, - "OMEGAGRID" : 0, - "SELFENERGY" : false, - "LSPECTRAL" : false, - "ODDONLYGW" : false, - "EVENONLYGW" : false, - "NKREDLFX" : 1, - "NKREDLFY" : 1, - "NKREDLFZ" : 1, - "MAXMEM" : 1024, - "TELESCOPE" : 0 - }, - "lattice_rec" : { - "@module" : "pymatgen.core.lattice", - "@class" : "Lattice", - "matrix" : [ - [ - 1.28829954556587, - -4.43641227733992e-05, - -0.00490102555948716 - ], - [ - -3.12015773925877e-05, - 0.932606918914148, - 5.26418576014685e-05 - ], - [ - 0.203941785959322, - 3.61165266373353e-05, - 0.734167429963691 - ] - ] - }, - "structure" : { - "@module" : "pymatgen.core.structure", - "@class" : "Structure", - "lattice" : { - "matrix" : [ - [ - 4.85343059, - 6.041e-05, - -1.29721956 - ], - [ - 6.911e-05, - 6.66863986, - -8.241e-05 - ], - [ - 0.10998805, - -8.619e-05, - 8.47259034 - ] - ], - "a" : 5.02380006394002, - "b" : 6.66863986086731, - "c" : 8.4733042225588, - "alpha" : 90.0012830945821, - "beta" : 104.220410448655, - "gamma" : 89.9985545579525, - "volume" : 275.17347329123 - }, - "sites" : [ - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.16069209, - 0.7499791, - 0.50056639 - ], - "xyz" : [ - 0.835016057364274, - 5.00130708401893, - 4.03257923237976 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76410709, - 0.96455099, - 0.16327596 - ], - "xyz" : [ - 3.72656578921308, - 6.43227526587078, - 0.39207616972046 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23585032, - 0.46457567, - 0.83671644 - ], - "xyz" : [ - 1.23674407421238, - 3.09802996207607, - 6.78316769284597 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23586763, - 0.03542795, - 0.83672884 - ], - "xyz" : [ - 1.23679979254879, - 0.236198370632896, - 6.7832856641592 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.41254978, - 0.24997739, - 0.75140053 - ], - "xyz" : [ - 2.08494407715086, - 1.66696934597329, - 5.83112062722247 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.75476504, - 0.24998253, - 0.92230702 - ], - "xyz" : [ - 3.76465976032233, - 1.66700956557566, - 6.83521297401371 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.74125699, - 0.75000821, - 0.80351893 - ], - "xyz" : [ - 3.6860686636335, - 5.00151016857144, - 5.84625184973383 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.24522244, - 0.75001634, - 0.07775203 - ], - "xyz" : [ - 1.19877371944294, - 5.00159697301545, - 0.340591943727884 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.58752069, - 0.75003314, - 0.24860474 - ], - "xyz" : [ - 2.87888627446757, - 5.0017149586073, - 1.34412097739845 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76411473, - 0.53544709, - 0.16329301 - ], - "xyz" : [ - 3.72657508934851, - 3.57073589324131, - 0.392246079080718 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.25875702, - 0.24998979, - 0.19648892 - ], - "xyz" : [ - 1.27748794619703, - 1.66709057431859, - 1.32908485621913 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.23316513, - 0.75000373, - 0.77512103 - ], - "xyz" : [ - 1.2169566578248, - 5.00145204685061, - 6.26475477595552 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.76679262, - 0.24999602, - 0.22482379 - ], - "xyz" : [ - 3.7463199655749, - 1.66716036819307, - 0.910120884056533 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.411e-05, - 0.50000433, - 1.353e-05 - ], - "xyz" : [ - 0.0001045253431877, - 3.33434880489683, - 5.51250224733e-05 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.83930639, - 0.25001415, - 0.49937727 - ], - "xyz" : [ - 4.128458118228, - 1.66726198742614, - 3.14223376421048 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.794e-05, - 0.99999356, - 1.156e-05 - ], - "xyz" : [ - 0.0001574515615742, - 6.6685969140467, - -7.73844385560001e-06 - ], - "label" : "Co" - } - ] - } - }, - "output" : { - "ionic_steps" : [ - { - "e_fr_energy" : -79.62002633, - "e_wo_entrp" : -79.62002633, - "e_0_energy" : 0.0, - "forces" : [ - [ - -0.04315506, - 0.00035431, - -0.2874263 - ], - [ - -0.21239471, - -0.30871734, - 0.11157034 - ], - [ - 0.2176578, - -0.31623822, - -0.11780493 - ], - [ - 0.21628199, - 0.31434342, - -0.11704698 - ], - [ - -0.20414623, - 0.00194471, - 0.24690134 - ], - [ - -0.27282087, - 0.00088335, - 0.04163503 - ], - [ - 0.0419438, - -0.00025288, - -0.12917517 - ], - [ - 0.27264313, - -0.00064435, - -0.04262544 - ], - [ - 0.19622077, - -0.00376705, - -0.2373801 - ], - [ - -0.21388363, - 0.31137711, - 0.11263194 - ], - [ - -0.04267438, - 0.00037017, - 0.12905829 - ], - [ - -0.03765601, - -0.0006842, - 0.06194264 - ], - [ - 0.03719411, - 0.00105286, - -0.06176363 - ], - [ - 0.00034701, - 0.00056794, - 0.00024055 - ], - [ - 0.04403465, - -0.0002352, - 0.28908378 - ], - [ - 0.00040763, - -0.00035462, - 0.00015864 - ] - ], - "stress" : [ - [ - 6.95102257, - 0.02425011, - -3.58641172 - ], - [ - 0.02425697, - 16.9251919, - -0.02529413 - ], - [ - -3.58642498, - -0.02529036, - 16.7309935 - ] - ], - "electronic_steps" : [ - { - "alphaZ" : 271.21357809, - "ewald" : -4808.35925884, - "hartreedc" : -3281.48881068, - "XCdc" : 263.86403288, - "pawpsdc" : 5345.84278029, - "pawaedc" : -5455.51211834, - "eentropy" : 0.0, - "bandstr" : 837.78407636, - "atom" : 7933.79896004, - "e_fr_energy" : 1107.14323981, - "e_wo_entrp" : 1107.14323981, - "e_0_energy" : 1107.14323981 - }, - { - "e_fr_energy" : 107.8029642, - "e_wo_entrp" : 107.8029642, - "e_0_energy" : 107.8029642 - }, - { - "e_fr_energy" : -69.07227821, - "e_wo_entrp" : -69.07227821, - "e_0_energy" : -69.07227821 - }, - { - "e_fr_energy" : -79.04805464, - "e_wo_entrp" : -79.04805464, - "e_0_energy" : -79.04805464 - }, - { - "e_fr_energy" : -79.33508878, - "e_wo_entrp" : -79.33508878, - "e_0_energy" : -79.33508878 - }, - { - "e_fr_energy" : -79.50981735, - "e_wo_entrp" : -79.50981735, - "e_0_energy" : -79.50981735 - }, - { - "e_fr_energy" : -79.54751142, - "e_wo_entrp" : -79.54751142, - "e_0_energy" : -79.54751142 - }, - { - "e_fr_energy" : -79.55941015, - "e_wo_entrp" : -79.55941015, - "e_0_energy" : -79.55941015 - }, - { - "e_fr_energy" : -79.5712618, - "e_wo_entrp" : -79.5712618, - "e_0_energy" : -79.5712618 - }, - { - "e_fr_energy" : -79.57523624, - "e_wo_entrp" : -79.57523624, - "e_0_energy" : -79.57523624 - }, - { - "e_fr_energy" : -79.58191955, - "e_wo_entrp" : -79.58191955, - "e_0_energy" : -79.58191955 - }, - { - "e_fr_energy" : -79.58932415, - "e_wo_entrp" : -79.58932415, - "e_0_energy" : -79.58932415 - }, - { - "e_fr_energy" : -79.60324514, - "e_wo_entrp" : -79.60324514, - "e_0_energy" : -79.60324514 - }, - { - "e_fr_energy" : -79.60727567, - "e_wo_entrp" : -79.60727567, - "e_0_energy" : -79.60727567 - }, - { - "e_fr_energy" : -79.61161721, - "e_wo_entrp" : -79.61161721, - "e_0_energy" : -79.61161721 - }, - { - "e_fr_energy" : -79.61490422, - "e_wo_entrp" : -79.61490422, - "e_0_energy" : -79.61490422 - }, - { - "e_fr_energy" : -79.61768352, - "e_wo_entrp" : -79.61768352, - "e_0_energy" : -79.61768352 - }, - { - "e_fr_energy" : -79.61844036, - "e_wo_entrp" : -79.61844036, - "e_0_energy" : -79.61844036 - }, - { - "e_fr_energy" : -79.61898493, - "e_wo_entrp" : -79.61898493, - "e_0_energy" : -79.61898493 - }, - { - "e_fr_energy" : -79.61933486, - "e_wo_entrp" : -79.61933486, - "e_0_energy" : -79.61933486 - }, - { - "e_fr_energy" : -79.61967221, - "e_wo_entrp" : -79.61967221, - "e_0_energy" : -79.61967221 - }, - { - "e_fr_energy" : -79.61985635, - "e_wo_entrp" : -79.61985635, - "e_0_energy" : -79.61985635 - }, - { - "e_fr_energy" : -79.61996185, - "e_wo_entrp" : -79.61996185, - "e_0_energy" : -79.61996185 - }, - { - "alphaZ" : 271.21357809, - "ewald" : -4808.35925884, - "hartreedc" : -3279.92743426, - "XCdc" : 264.85688085, - "pawpsdc" : 5356.13079812, - "pawaedc" : -5464.15819651, - "eentropy" : 0.0, - "bandstr" : -353.17535382, - "atom" : 7933.79896004, - "e_fr_energy" : -79.62002633, - "e_wo_entrp" : -79.62002633, - "e_0_energy" : -79.62002633 - } - ], - "structure" : { - "@module" : "pymatgen.core.structure", - "@class" : "Structure", - "lattice" : { - "matrix" : [ - [ - 4.85343059, - 6.041e-05, - -1.29721956 - ], - [ - 6.911e-05, - 6.66863986, - -8.241e-05 - ], - [ - 0.10998805, - -8.619e-05, - 8.47259034 - ] - ], - "a" : 5.02380006394002, - "b" : 6.66863986086731, - "c" : 8.4733042225588, - "alpha" : 90.0012830945821, - "beta" : 104.220410448655, - "gamma" : 89.9985545579525, - "volume" : 275.17347329123 - }, - "sites" : [ - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.16069209, - 0.7499791, - 0.50056639 - ], - "xyz" : [ - 0.835016057364274, - 5.00130708401893, - 4.03257923237976 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76410709, - 0.96455099, - 0.16327596 - ], - "xyz" : [ - 3.72656578921308, - 6.43227526587078, - 0.39207616972046 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23585032, - 0.46457567, - 0.83671644 - ], - "xyz" : [ - 1.23674407421238, - 3.09802996207607, - 6.78316769284597 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23586763, - 0.03542795, - 0.83672884 - ], - "xyz" : [ - 1.23679979254879, - 0.236198370632896, - 6.7832856641592 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.41254978, - 0.24997739, - 0.75140053 - ], - "xyz" : [ - 2.08494407715086, - 1.66696934597329, - 5.83112062722247 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.75476504, - 0.24998253, - 0.92230702 - ], - "xyz" : [ - 3.76465976032233, - 1.66700956557566, - 6.83521297401371 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.74125699, - 0.75000821, - 0.80351893 - ], - "xyz" : [ - 3.6860686636335, - 5.00151016857144, - 5.84625184973383 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.24522244, - 0.75001634, - 0.07775203 - ], - "xyz" : [ - 1.19877371944294, - 5.00159697301545, - 0.340591943727884 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.58752069, - 0.75003314, - 0.24860474 - ], - "xyz" : [ - 2.87888627446757, - 5.0017149586073, - 1.34412097739845 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76411473, - 0.53544709, - 0.16329301 - ], - "xyz" : [ - 3.72657508934851, - 3.57073589324131, - 0.392246079080718 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.25875702, - 0.24998979, - 0.19648892 - ], - "xyz" : [ - 1.27748794619703, - 1.66709057431859, - 1.32908485621913 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.23316513, - 0.75000373, - 0.77512103 - ], - "xyz" : [ - 1.2169566578248, - 5.00145204685061, - 6.26475477595552 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.76679262, - 0.24999602, - 0.22482379 - ], - "xyz" : [ - 3.7463199655749, - 1.66716036819307, - 0.910120884056533 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.411e-05, - 0.50000433, - 1.353e-05 - ], - "xyz" : [ - 0.0001045253431877, - 3.33434880489683, - 5.51250224733e-05 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.83930639, - 0.25001415, - 0.49937727 - ], - "xyz" : [ - 4.128458118228, - 1.66726198742614, - 3.14223376421048 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.794e-05, - 0.99999356, - 1.156e-05 - ], - "xyz" : [ - 0.0001574515615742, - 6.6685969140467, - -7.73844385560001e-06 - ], - "label" : "Co" - } - ] - } - }, - { - "e_fr_energy" : -79.67416304, - "e_wo_entrp" : -79.67416304, - "e_0_energy" : 0.0, - "forces" : [ - [ - 0.00648512, - -4.462e-05, - -0.00314886 - ], - [ - 0.00453115, - 0.10691686, - -0.11407836 - ], - [ - -0.01061841, - 0.11726104, - 0.12258921 - ], - [ - -0.00953802, - -0.11512931, - 0.12042213 - ], - [ - -0.03071565, - -0.00222281, - -0.04023571 - ], - [ - -0.02409982, - 0.00100478, - 0.2006915 - ], - [ - 0.13492428, - -0.00058858, - -0.04419044 - ], - [ - 0.02521633, - -0.00108627, - -0.20069214 - ], - [ - 0.03876102, - 0.00443989, - 0.02896765 - ], - [ - 0.00656711, - -0.11075302, - -0.11750468 - ], - [ - -0.1344931, - 0.00061276, - 0.04374877 - ], - [ - -0.04142719, - -4.284e-05, - -0.06490821 - ], - [ - 0.04147275, - -0.00032162, - 0.06486384 - ], - [ - -0.00019875, - -0.00037306, - -0.00034301 - ], - [ - -0.0064927, - -0.00011681, - 0.00396751 - ], - [ - -0.00037411, - 0.00044359, - -0.00014923 - ] - ], - "stress" : [ - [ - -1.22708945, - -0.03577723, - -3.55987104 - ], - [ - -0.03577522, - 1.28384878, - 0.04145048 - ], - [ - -3.5598628, - 0.04144923, - 0.13164555 - ] - ], - "electronic_steps" : [ - { - "alphaZ" : 265.59255881, - "ewald" : -4783.40661256, - "hartreedc" : -3246.8985217, - "XCdc" : 262.16509213, - "pawpsdc" : 5356.10906106, - "pawaedc" : -5464.13909279, - "eentropy" : 0.0, - "bandstr" : -403.17815504, - "atom" : 7933.79896004, - "e_fr_energy" : -79.95671004, - "e_wo_entrp" : -79.95671004, - "e_0_energy" : -79.95671004 - }, - { - "e_fr_energy" : -79.71234733, - "e_wo_entrp" : -79.71234733, - "e_0_energy" : -79.71234733 - }, - { - "e_fr_energy" : -79.67863973, - "e_wo_entrp" : -79.67863973, - "e_0_energy" : -79.67863973 - }, - { - "e_fr_energy" : -79.67494131, - "e_wo_entrp" : -79.67494131, - "e_0_energy" : -79.67494131 - }, - { - "e_fr_energy" : -79.67435008, - "e_wo_entrp" : -79.67435008, - "e_0_energy" : -79.67435008 - }, - { - "e_fr_energy" : -79.67410738, - "e_wo_entrp" : -79.67410738, - "e_0_energy" : -79.67410738 - }, - { - "alphaZ" : 265.59255881, - "ewald" : -4783.40661256, - "hartreedc" : -3279.80365223, - "XCdc" : 264.30004373, - "pawpsdc" : 5331.07886014, - "pawaedc" : -5438.60461366, - "eentropy" : 0.0, - "bandstr" : -372.62970732, - "atom" : 7933.79896004, - "e_fr_energy" : -79.67416304, - "e_wo_entrp" : -79.67416304, - "e_0_energy" : -79.67416304 - } - ], - "structure" : { - "@module" : "pymatgen.core.structure", - "@class" : "Structure", - "lattice" : { - "matrix" : [ - [ - 4.87331032, - 0.00013888, - -1.31747291 - ], - [ - 0.00015328, - 6.727089, - -0.0001706 - ], - [ - 0.0946483, - -0.00019653, - 8.54579436 - ] - ], - "a" : 5.04825597240176, - "b" : 6.7270890039095, - "c" : 8.54631848123651, - "alpha" : 90.0027560484592, - "beta" : 104.493424596841, - "gamma" : 89.9967842891682, - "volume" : 280.997264034194 - }, - "sites" : [ - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.16030158, - 0.74998164, - 0.49887 - ], - "xyz" : [ - 0.828531498733085, - 5.04511746040829, - 4.05191949642522 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76198889, - 0.96231767, - 0.1635869 - ], - "xyz" : [ - 3.72903904740207, - 6.47367028764622, - 0.393916115699412 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23802152, - 0.4622879, - 0.83637806 - ], - "xyz" : [ - 1.2391853508237, - 3.10972052997167, - 6.83384913706298 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23802504, - 0.03770197, - 0.83639272 - ], - "xyz" : [ - 1.23913881188875, - 0.253493188321624, - 6.83404221526331 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.41049585, - 0.24999149, - 0.75249191 - ], - "xyz" : [ - 2.07173406086301, - 1.68162412490119, - 5.88978130983301 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.75205725, - 0.24998894, - 0.92212951 - ], - "xyz" : [ - 3.75232466646188, - 1.68162106799394, - 6.8894714639903 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.74168907, - 0.75000637, - 0.80284957 - ], - "xyz" : [ - 3.69058430699483, - 5.04530482330898, - 5.88370411877961 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.2479286, - 0.75001165, - 0.07792366 - ], - "xyz" : [ - 1.21572330873764, - 5.04541423857392, - 0.339152408036842 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.58949489, - 0.75000586, - 0.24755537 - ], - "xyz" : [ - 2.89633718684886, - 5.045389387735, - 1.33878578557557 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76198158, - 0.5376997, - 0.16360775 - ], - "xyz" : [ - 3.72894031147825, - 3.61722740734402, - 0.394176366064472 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.25831771, - 0.24999248, - 0.19715651 - ], - "xyz" : [ - 1.27756120933453, - 1.68171879028537, - 1.34448975737996 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.23278416, - 0.74999879, - 0.77541541 - ], - "xyz" : [ - 1.20793615942537, - 5.04518854689592, - 6.31972586296441 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.76716899, - 0.25000363, - 0.22452973 - ], - "xyz" : [ - 3.75994223395134, - 1.68185908693456, - 0.908017887949984 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.751e-05, - 0.50000844, - 1.542e-05 - ], - "xyz" : [ - 0.0001634324341724, - 3.36360127603246, - 2.34057585131e-05 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.8397054, - 0.25001247, - 0.50108439 - ], - "xyz" : [ - 4.13961009916117, - 1.68187427697062, - 3.17583238493794 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 2.196e-05, - 0.99999099, - 1.308e-05 - ], - "xyz" : [ - 0.0002615345133384, - 6.7270283894073, - -8.77511777688e-05 - ], - "label" : "Co" - } - ] - } - }, - { - "e_fr_energy" : -79.68227778, - "e_wo_entrp" : -79.68227778, - "e_0_energy" : 0.0, - "forces" : [ - [ - -0.00456832, - 0.00029432, - -0.03803005 - ], - [ - -0.06976719, - -0.04241796, - 0.01116367 - ], - [ - 0.07652974, - -0.05397549, - -0.01987664 - ], - [ - 0.07470403, - 0.05076917, - -0.01793897 - ], - [ - -0.15299433, - 0.00277747, - 0.24819119 - ], - [ - -0.08277096, - -0.000167, - 0.11069304 - ], - [ - 0.08667091, - 0.00011478, - -0.05251929 - ], - [ - 0.08145027, - 0.00028169, - -0.11185556 - ], - [ - 0.14546473, - -0.00538121, - -0.23597384 - ], - [ - -0.07246812, - 0.04755731, - 0.01432551 - ], - [ - -0.08729012, - -8.003e-05, - 0.05241377 - ], - [ - -0.02961264, - -0.00053011, - -0.01021237 - ], - [ - 0.02907, - 0.00081592, - 0.01047468 - ], - [ - 0.00021057, - 0.00060335, - 0.00018613 - ], - [ - 0.00515782, - -0.00019386, - 0.0389091 - ], - [ - 0.00021361, - -0.00046836, - 4.965e-05 - ] - ], - "stress" : [ - [ - -3.07779505, - 0.03791138, - -1.32818293 - ], - [ - 0.03790942, - -2.86491439, - -0.0501616 - ], - [ - -1.32820209, - -0.05015391, - -1.53193921 - ] - ], - "electronic_steps" : [ - { - "alphaZ" : 265.56824532, - "ewald" : -4781.55847949, - "hartreedc" : -3282.94035091, - "XCdc" : 264.28142865, - "pawpsdc" : 5330.46613643, - "pawaedc" : -5437.98077719, - "eentropy" : 0.0, - "bandstr" : -371.31233048, - "atom" : 7933.79896004, - "e_fr_energy" : -79.67716764, - "e_wo_entrp" : -79.67716764, - "e_0_energy" : -79.67716764 - }, - { - "e_fr_energy" : -79.68342676, - "e_wo_entrp" : -79.68342676, - "e_0_energy" : -79.68342676 - }, - { - "e_fr_energy" : -79.68263073, - "e_wo_entrp" : -79.68263073, - "e_0_energy" : -79.68263073 - }, - { - "e_fr_energy" : -79.68222095, - "e_wo_entrp" : -79.68222095, - "e_0_energy" : -79.68222095 - }, - { - "alphaZ" : 265.56824532, - "ewald" : -4781.55847949, - "hartreedc" : -3282.88641277, - "XCdc" : 264.23937498, - "pawpsdc" : 5328.80441215, - "pawaedc" : -5436.32977926, - "eentropy" : 0.0, - "bandstr" : -371.31859876, - "atom" : 7933.79896004, - "e_fr_energy" : -79.68227778, - "e_wo_entrp" : -79.68227778, - "e_0_energy" : -79.68227778 - } - ], - "structure" : { - "@module" : "pymatgen.core.structure", - "@class" : "Structure", - "lattice" : { - "matrix" : [ - [ - 4.87265857, - 2.329e-05, - -1.32632573 - ], - [ - 3.19e-05, - 6.73145258, - -3.001e-05 - ], - [ - 0.07921909, - -1.94e-05, - 8.54619253 - ] - ], - "a" : 5.04994470092464, - "b" : 6.73145258014248, - "c" : 8.54655968354663, - "alpha" : 90.0003829637163, - "beta" : 104.695776223085, - "gamma" : 89.9994066785021, - "volume" : 281.022989943888 - }, - "sites" : [ - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.16036306, - 0.74998133, - 0.4988625 - ], - "xyz" : [ - 0.820937796309976, - 5.0484578157035, - 4.05065881143788 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76204351, - 0.96305023, - 0.16298004 - ], - "xyz" : [ - 3.72611969147368, - 6.48274154158366, - 0.382111984557187 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23790856, - 0.46309137, - 0.83702186 - ], - "xyz" : [ - 1.22557006643437, - 3.11726690002851, - 6.83779182549144 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23792254, - 0.03691315, - 0.83702641 - ], - "xyz" : [ - 1.22562495156282, - 0.24846842170703, - 6.83782495824213 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.4102104, - 0.24997626, - 0.75223089 - ], - "xyz" : [ - 2.05841424188151, - 1.6826983008367, - 5.8846299029321 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.75180903, - 0.24999586, - 0.92317369 - ], - "xyz" : [ - 3.73644966753456, - 1.68283487684904, - 6.89246893045944 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.74296602, - 0.75000231, - 0.80280808 - ], - "xyz" : [ - 3.68384139518773, - 5.04860671385731, - 5.87551495990863 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.24818735, - 0.75000417, - 0.0768811 - ], - "xyz" : [ - 1.21544659385631, - 5.0486217939473, - 0.327840906727526 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.58985738, - 0.75003628, - 0.2477675 - ], - "xyz" : [ - 2.89382545977365, - 5.04884258318848, - 1.33510322896363 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76205581, - 0.53694082, - 0.16298541 - ], - "xyz" : [ - 3.72616645769043, - 3.61440625445918, - 0.382154351347988 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.25704488, - 0.24999671, - 0.19719625 - ], - "xyz" : [ - 1.26812161977808, - 1.68284315948902, - 1.34434437818398 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.23240028, - 0.74999849, - 0.77500613 - ], - "xyz" : [ - 1.19382642132725, - 5.0485696479902, - 6.31509062043232 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.7675533, - 0.25000143, - 0.22493883 - ], - "xyz" : [ - 3.75785258964066, - 1.68288628348024, - 0.904337355173617 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.567e-05, - 0.50000588, - 1.329e-05 - ], - "xyz" : [ - 9.335756907e-05, - 3.3657658710483, - 7.77901980758e-05 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.83964376, - 0.25001167, - 0.50109629 - ], - "xyz" : [ - 4.13100173037947, - 1.68295153508675, - 3.16881674463655 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.845e-05, - 0.99999403, - 1.173e-05 - ], - "xyz" : [ - 0.0001227296000992, - 6.73141239343024, - 4.57663078181e-05 - ], - "label" : "Co" - } - ] - } - }, - { - "e_fr_energy" : -79.68662608, - "e_wo_entrp" : -79.68662608, - "e_0_energy" : 0.0, - "forces" : [ - [ - 0.0053242, - 0.00018544, - -0.03754055 - ], - [ - 0.00187128, - 0.04629296, - -0.07523858 - ], - [ - -0.00244692, - 0.047013, - 0.0764372 - ], - [ - -0.00234956, - -0.04698279, - 0.0758999 - ], - [ - -0.03705814, - -0.00037182, - -0.01246545 - ], - [ - -0.02744429, - 0.00019267, - 0.13915147 - ], - [ - 0.0579935, - -4.825e-05, - -0.05302216 - ], - [ - 0.02816044, - -0.00019125, - -0.13909478 - ], - [ - 0.03704326, - 0.00096442, - 0.01078627 - ], - [ - 0.00225401, - -0.04672037, - -0.07609565 - ], - [ - -0.05799282, - 8.54e-06, - 0.05297593 - ], - [ - -0.02914619, - -0.00019797, - -0.01874851 - ], - [ - 0.02918502, - 8.728e-05, - 0.01911915 - ], - [ - -1.947e-05, - 3.235e-05, - -0.00010503 - ], - [ - -0.00529712, - -0.00022176, - 0.03798497 - ], - [ - -7.72e-05, - -4.247e-05, - -4.419e-05 - ] - ], - "stress" : [ - [ - 0.06940516, - 0.002463, - -2.4463083 - ], - [ - 0.0024625, - 1.91939873, - -0.0014516 - ], - [ - -2.44629106, - -0.00143919, - 1.63922224 - ] - ], - "electronic_steps" : [ - { - "alphaZ" : 266.12462709, - "ewald" : -4781.67849016, - "hartreedc" : -3287.7580904, - "XCdc" : 264.56336065, - "pawpsdc" : 5328.74835523, - "pawaedc" : -5436.27137767, - "eentropy" : 0.0, - "bandstr" : -367.21538025, - "atom" : 7933.79896004, - "e_fr_energy" : -79.68803546, - "e_wo_entrp" : -79.68803546, - "e_0_energy" : -79.68803546 - }, - { - "e_fr_energy" : -79.68685031, - "e_wo_entrp" : -79.68685031, - "e_0_energy" : -79.68685031 - }, - { - "e_fr_energy" : -79.68666678, - "e_wo_entrp" : -79.68666678, - "e_0_energy" : -79.68666678 - }, - { - "alphaZ" : 266.12462709, - "ewald" : -4781.67849016, - "hartreedc" : -3284.4203262, - "XCdc" : 264.38747052, - "pawpsdc" : 5331.17852793, - "pawaedc" : -5438.66780965, - "eentropy" : 0.0, - "bandstr" : -370.40958566, - "atom" : 7933.79896004, - "e_fr_energy" : -79.68662608, - "e_wo_entrp" : -79.68662608, - "e_0_energy" : -79.68662608 - } - ], - "structure" : { - "@module" : "pymatgen.core.structure", - "@class" : "Structure", - "lattice" : { - "matrix" : [ - [ - 4.86896615, - 9.524e-05, - -1.3274378 - ], - [ - 0.00010503, - 6.72599454, - -0.00012651 - ], - [ - 0.07620218, - -0.00014103, - 8.54249533 - ] - ], - "a" : 5.04667439922424, - "b" : 6.72599454200982, - "c" : 8.5428352000491, - "alpha" : 90.0020155306534, - "beta" : 104.738971987398, - "gamma" : 89.9977720592412, - "volume" : 280.435460817849 - }, - "sites" : [ - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.16034014, - 0.74998245, - 0.49874565 - ], - "xyz" : [ - 0.818774990598501, - 5.04432279649174, - 4.04759594300977 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76167777, - 0.96287871, - 0.16296563 - ], - "xyz" : [ - 3.72110274675947, - 6.47636650529026, - 0.3809314561222 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.2383109, - 0.462875, - 0.83701527 - ], - "xyz" : [ - 1.22415870930457, - 3.11319937516909, - 6.83379757998542 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23831509, - 0.03711714, - 0.83702425 - ], - "xyz" : [ - 1.22413507722028, - 0.24955433257961, - 6.83392259225597 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.40940348, - 0.24998701, - 0.7528498 - ], - "xyz" : [ - 2.05076673792043, - 1.68134408151107, - 5.88772662003125 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.751375, - 0.24999513, - 0.92342093 - ], - "xyz" : [ - 3.72881238586838, - 1.68140721030783, - 6.89088377829036 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.74340252, - 0.7500028, - 0.80272255 - ], - "xyz" : [ - 3.68084968674394, - 5.04447233147949, - 5.87033814614321 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.24861439, - 0.75000535, - 0.0766293 - ], - "xyz" : [ - 1.21641314208668, - 5.04454476007511, - 0.324490415304398 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.59062326, - 0.75001543, - 0.24717958 - ], - "xyz" : [ - 2.89463905731075, - 5.04462107831887, - 1.32741988248608 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76167552, - 0.53713221, - 0.16297845 - ], - "xyz" : [ - 3.72104805234269, - 3.61279786884385, - 0.381097818837095 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.25660508, - 0.24999634, - 0.19728099 - ], - "xyz" : [ - 1.26446094706419, - 1.68147063438978, - 1.34461302587178 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.23225174, - 0.74999649, - 0.77495772 - ], - "xyz" : [ - 1.18995810014178, - 5.04438512412763, - 6.31167808319973 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.76769899, - 0.25000456, - 0.22498759 - ], - "xyz" : [ - 3.75507119850907, - 1.68157069118709, - 0.902851150458247 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.679e-05, - 0.50000821, - 1.405e-05 - ], - "xyz" : [ - 0.0001353364445838, - 3.36305249003278, - 3.44783400774e-05 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.83966972, - 0.25001095, - 0.50121617 - ], - "xyz" : [ - 4.12654346731531, - 1.68158156826789, - 3.16699583681679 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.961e-05, - 0.99999221, - 1.207e-05 - ], - "xyz" : [ - 0.0002014293683304, - 6.72594214466796, - -4.9432151112e-05 - ], - "label" : "Co" - } - ] - } - }, - { - "e_fr_energy" : -79.69348361, - "e_wo_entrp" : -79.69348361, - "e_0_energy" : 0.0, - "forces" : [ - [ - 0.0039749, - -4.338e-05, - -0.03505036 - ], - [ - 0.01285508, - 0.02428651, - -0.06265743 - ], - [ - -0.01941503, - 0.0355016, - 0.07177183 - ], - [ - -0.01765841, - -0.03221989, - 0.06921166 - ], - [ - -0.01662109, - -0.00362581, - -0.01907612 - ], - [ - -0.02596681, - 0.00061768, - 0.1105114 - ], - [ - 0.02738414, - -0.00039527, - -0.05871135 - ], - [ - 0.02679989, - -0.00060431, - -0.11006495 - ], - [ - 0.0249161, - 0.00503755, - 0.00654013 - ], - [ - 0.01537186, - -0.02886202, - -0.0661657 - ], - [ - -0.02685556, - 0.0004618, - 0.05860747 - ], - [ - -0.01628391, - 0.00026949, - -0.00795029 - ], - [ - 0.01662608, - -0.00042184, - 0.00820744 - ], - [ - -0.00038514, - -0.00057245, - -0.00030497 - ], - [ - -0.0042783, - -1.342e-05, - 0.03529349 - ], - [ - -0.00046382, - 0.00058374, - -0.00016226 - ] - ], - "stress" : [ - [ - 0.48479651, - -0.05171325, - -1.54078249 - ], - [ - -0.05171108, - 1.52101847, - 0.0569636 - ], - [ - -1.54078422, - 0.05695185, - 0.82941783 - ] - ], - "electronic_steps" : [ - { - "alphaZ" : 266.00303505, - "ewald" : -4777.27319426, - "hartreedc" : -3287.93871852, - "XCdc" : 264.35110602, - "pawpsdc" : 5332.02206702, - "pawaedc" : -5439.55284916, - "eentropy" : 0.0, - "bandstr" : -371.10104082, - "atom" : 7933.79896004, - "e_fr_energy" : -79.69063463, - "e_wo_entrp" : -79.69063463, - "e_0_energy" : -79.69063463 - }, - { - "e_fr_energy" : -79.69460602, - "e_wo_entrp" : -79.69460602, - "e_0_energy" : -79.69460602 - }, - { - "e_fr_energy" : -79.69380831, - "e_wo_entrp" : -79.69380831, - "e_0_energy" : -79.69380831 - }, - { - "e_fr_energy" : -79.69344203, - "e_wo_entrp" : -79.69344203, - "e_0_energy" : -79.69344203 - }, - { - "alphaZ" : 266.00303505, - "ewald" : -4777.27319426, - "hartreedc" : -3288.35560304, - "XCdc" : 264.38373372, - "pawpsdc" : 5332.26575011, - "pawaedc" : -5439.83598745, - "eentropy" : 0.0, - "bandstr" : -370.68017778, - "atom" : 7933.79896004, - "e_fr_energy" : -79.69348361, - "e_wo_entrp" : -79.69348361, - "e_0_energy" : -79.69348361 - } - ], - "structure" : { - "@module" : "pymatgen.core.structure", - "@class" : "Structure", - "lattice" : { - "matrix" : [ - [ - 4.86802001, - 0.00016858, - -1.33713825 - ], - [ - 0.00018125, - 6.72930489, - -0.00021919 - ], - [ - 0.06066134, - -0.00025751, - 8.54797234 - ] - ], - "a" : 5.04832225058907, - "b" : 6.72930489601071, - "c" : 8.54818758509001, - "alpha" : 90.0035812735367, - "beta" : 104.952503442138, - "gamma" : 89.9961042806317, - "volume" : 280.563649882976 - }, - "sites" : [ - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.16038597, - 0.74998501, - 0.49840142 - ], - "xyz" : [ - 0.811131744061425, - 5.04677648973686, - 4.04569894791203 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76138849, - 0.96311406, - 0.16246027 - ], - "xyz" : [ - 3.71648402680202, - 6.48117467331327, - 0.370413116249378 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23862602, - 0.46307637, - 0.83750877 - ], - "xyz" : [ - 1.21252457710867, - 3.11600664177554, - 6.83982431997062 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23862276, - 0.03690505, - 0.83751834 - ], - "xyz" : [ - 1.21243204434072, - 0.248169891107842, - 6.84000389562824 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.4082697, - 0.24999344, - 0.75324099 - ], - "xyz" : [ - 2.03320298818402, - 1.68215693727861, - 5.89271531962608 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.7506627, - 0.24999606, - 0.9245049 - ], - "xyz" : [ - 3.71036806221707, - 1.6821881864999, - 6.8988477077398 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.744452, - 0.75000287, - 0.80239856 - ], - "xyz" : [ - 3.67281774236838, - 5.04691685467001, - 5.86328105891775 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.24932887, - 0.75000483, - 0.07554304 - ], - "xyz" : [ - 1.2184564086402, - 5.04703374881529, - 0.312188253934548 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.59172009, - 0.75000505, - 0.24680483 - ], - "xyz" : [ - 2.89561268856059, - 5.04704884795069, - 1.31830490097905 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76137789, - 0.53691089, - 0.16247475 - ], - "xyz" : [ - 3.71635605484156, - 3.61312359178308, - 0.370644484027143 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.25555269, - 0.24999605, - 0.19760401 - ], - "xyz" : [ - 1.25606784434936, - 1.68229183780955, - 1.34734953842949 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.23178666, - 0.74999306, - 0.77474256 - ], - "xyz" : [ - 1.17547495701782, - 5.04677153676258, - 6.31238277359622 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.768162, - 0.25000806, - 0.22520561 - ], - "xyz" : [ - 3.75313457496061, - 1.68245196475074, - 0.897857733429656 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.758e-05, - 0.50001055, - 1.4e-05 - ], - "xyz" : [ - 0.0001770559627233, - 3.36472343852509, - -1.34325901295e-05 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.83962681, - 0.25000844, - 0.50156601 - ], - "xyz" : [ - 4.11779109230727, - 1.68239540385767, - 3.16462045743772 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.978e-05, - 0.99999022, - 1.195e-05 - ], - "xyz" : [ - 0.0002782625661858, - 6.72923907765544, - -0.0001434881814438 - ], - "label" : "Co" - } - ] - } - }, - { - "e_fr_energy" : -79.69981565, - "e_wo_entrp" : -79.69981565, - "e_0_energy" : 0.0, - "forces" : [ - [ - 0.00578534, - 0.00030172, - -0.02413764 - ], - [ - 0.02922603, - 0.00755451, - -0.03363743 - ], - [ - -0.01367329, - -0.01832738, - 0.01324959 - ], - [ - -0.01891966, - 0.00849523, - 0.02031912 - ], - [ - -0.02186636, - 0.01245013, - 0.04435777 - ], - [ - -0.02593819, - -0.00144186, - 0.05139006 - ], - [ - -0.02716655, - 0.00043437, - -0.05544768 - ], - [ - 0.02367695, - 0.00139021, - -0.05332729 - ], - [ - 0.00245613, - -0.0137637, - -0.01822324 - ], - [ - 0.02325495, - 0.00367181, - -0.02556008 - ], - [ - 0.02642131, - -0.00047729, - 0.05559603 - ], - [ - -0.00203216, - -0.00124783, - 0.01316405 - ], - [ - 0.00181642, - 0.00132632, - -0.01251534 - ], - [ - 0.00080644, - 0.00084822, - 0.00014972 - ], - [ - -0.00466735, - -0.00032957, - 0.02454805 - ], - [ - 0.00081999, - -0.0008849, - 7.433e-05 - ] - ], - "stress" : [ - [ - 0.30191498, - 0.11114078, - -0.72329209 - ], - [ - 0.11115747, - 0.02201854, - -0.14658437 - ], - [ - -0.72328383, - -0.14659918, - -0.71027394 - ] - ], - "electronic_steps" : [ - { - "alphaZ" : 265.77733486, - "ewald" : -4771.44414602, - "hartreedc" : -3292.78204342, - "XCdc" : 264.29973534, - "pawpsdc" : 5332.19213044, - "pawaedc" : -5439.74776683, - "eentropy" : 0.0, - "bandstr" : -371.7839484, - "atom" : 7933.79896004, - "e_fr_energy" : -79.68974397, - "e_wo_entrp" : -79.68974397, - "e_0_energy" : -79.68974397 - }, - { - "e_fr_energy" : -79.70213817, - "e_wo_entrp" : -79.70213817, - "e_0_energy" : -79.70213817 - }, - { - "e_fr_energy" : -79.70054926, - "e_wo_entrp" : -79.70054926, - "e_0_energy" : -79.70054926 - }, - { - "e_fr_energy" : -79.69973467, - "e_wo_entrp" : -79.69973467, - "e_0_energy" : -79.69973467 - }, - { - "alphaZ" : 265.77733486, - "ewald" : -4771.44414602, - "hartreedc" : -3293.7009106, - "XCdc" : 264.36180619, - "pawpsdc" : 5330.81395955, - "pawaedc" : -5438.36812535, - "eentropy" : 0.0, - "bandstr" : -370.93869432, - "atom" : 7933.79896004, - "e_fr_energy" : -79.69981565, - "e_wo_entrp" : -79.69981565, - "e_0_energy" : -79.69981565 - } - ], - "structure" : { - "@module" : "pymatgen.core.structure", - "@class" : "Structure", - "lattice" : { - "matrix" : [ - [ - 4.86851828, - -9.587e-05, - -1.34996429 - ], - [ - -0.00010329, - 6.7350955, - 7.394e-05 - ], - [ - 0.0394474, - 0.00011284, - 8.5527233 - ] - ], - "a" : 5.05221474564972, - "b" : 6.7350955011979, - "c" : 8.55281427113102, - "alpha" : 89.9986191268441, - "beta" : 105.233604208541, - "gamma" : 90.0021020527129, - "volume" : 280.801906974531 - }, - "sites" : [ - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.16045672, - 0.74998619, - 0.49778826 - ], - "xyz" : [ - 0.800745461002801, - 5.05126940077266, - 4.04088986165682 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76118231, - 0.96332219, - 0.16164166 - ], - "xyz" : [ - 3.71210683231731, - 6.488012212016, - 0.354978683095697 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23874259, - 0.46339408, - 0.83838695 - ], - "xyz" : [ - 1.19534698502645, - 3.12107509826597, - 6.8482318940371 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23876337, - 0.03662028, - 0.8383772 - ], - "xyz" : [ - 1.19549184968996, - 0.246712795275706, - 6.84808889707221 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.40675709, - 0.24995259, - 0.75376048 - ], - "xyz" : [ - 2.01001240174034, - 1.68350062265269, - 5.89761575520537 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.74945499, - 0.25000469, - 0.92623508 - ], - "xyz" : [ - 3.68524706156258, - 1.68383812871443, - 6.91011336187784 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.74573824, - 0.74999751, - 0.80162146 - ], - "xyz" : [ - 3.66218466867342, - 5.05132381565268, - 5.84938199985046 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.25054616, - 0.749997, - 0.07381512 - ], - "xyz" : [ - 1.22262290731836, - 5.05128572915128, - 0.29314738249785 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.59335112, - 0.75005453, - 0.24620345 - ], - "xyz" : [ - 2.8983753870196, - 5.05165978678304, - 1.30476261895583 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76120592, - 0.5366598, - 0.16163185 - ], - "xyz" : [ - 3.71226546101317, - 3.6144002657373, - 0.35483136080612 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.25427302, - 0.25000251, - 0.19838052 - ], - "xyz" : [ - 1.2457326189462, - 1.68378878819315, - 1.35345268394525 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.231183, - 0.74999409, - 0.77450014 - ], - "xyz" : [ - 1.15599321145832, - 5.05134705166718, - 6.31205205333921 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.76876903, - 0.25000606, - 0.22545324 - ], - "xyz" : [ - 3.75163379666651, - 1.68376642793543, - 0.89044692649863 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.107e-05, - 0.50000511, - 1.001e-05 - ], - "xyz" : [ - 2.64383802170001e-06, - 3.36758216640625, - 0.0001076390333761 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.83955381, - 0.25000689, - 0.50218569 - ], - "xyz" : [ - 4.10716716760469, - 1.68379645841749, - 3.16170607426558 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.155e-05, - 0.99999647, - 8.9e-06 - ], - "xyz" : [ - -4.67071673923e-05, - 6.73507172500986, - 0.0001344668888123 - ], - "label" : "Co" - } - ] - } - }, - { - "e_fr_energy" : -79.70080645, - "e_wo_entrp" : -79.70080645, - "e_0_energy" : 0.0, - "forces" : [ - [ - 0.00581764, - 0.00023136, - -0.00037031 - ], - [ - 0.00967328, - -0.02236063, - 0.00138987 - ], - [ - -0.029243, - 0.00947774, - 0.02454768 - ], - [ - -0.02117636, - 0.00406818, - 0.01364315 - ], - [ - -0.01198831, - -0.01806235, - 0.0070782 - ], - [ - -0.0052424, - 0.00089308, - 0.04383163 - ], - [ - -0.02053027, - -0.0001904, - -0.0207153 - ], - [ - 0.00765631, - -0.00089171, - -0.04345609 - ], - [ - 0.03350813, - 0.01934577, - -0.03516023 - ], - [ - 0.01900608, - 0.00747761, - -0.01103619 - ], - [ - 0.02141135, - 0.00022296, - 0.02092986 - ], - [ - -0.00108155, - 0.0018845, - 0.01021005 - ], - [ - 0.00197552, - -0.00193713, - -0.0104096 - ], - [ - -0.00109879, - -0.00133813, - -0.00054819 - ], - [ - -0.00758692, - -0.00017386, - 0.00052638 - ], - [ - -0.00110073, - 0.00135302, - -0.00046091 - ] - ], - "stress" : [ - [ - 2.31959481, - -0.08317232, - -1.00207335 - ], - [ - -0.08317846, - 1.68696389, - 0.08927484 - ], - [ - -1.00208194, - 0.08925591, - -0.00797629 - ] - ], - "electronic_steps" : [ - { - "alphaZ" : 265.82885756, - "ewald" : -4772.57399077, - "hartreedc" : -3293.24581154, - "XCdc" : 264.38467102, - "pawpsdc" : 5330.67062835, - "pawaedc" : -5438.20209708, - "eentropy" : 0.0, - "bandstr" : -370.36150979, - "atom" : 7933.79896004, - "e_fr_energy" : -79.70029221, - "e_wo_entrp" : -79.70029221, - "e_0_energy" : -79.70029221 - }, - { - "e_fr_energy" : -79.70085565, - "e_wo_entrp" : -79.70085565, - "e_0_energy" : -79.70085565 - }, - { - "alphaZ" : 265.82885756, - "ewald" : -4772.57399077, - "hartreedc" : -3292.79909186, - "XCdc" : 264.36442282, - "pawpsdc" : 5330.33554591, - "pawaedc" : -5437.84817908, - "eentropy" : 0.0, - "bandstr" : -370.80733107, - "atom" : 7933.79896004, - "e_fr_energy" : -79.70080645, - "e_wo_entrp" : -79.70080645, - "e_0_energy" : -79.70080645 - } - ], - "structure" : { - "@module" : "pymatgen.core.structure", - "@class" : "Structure", - "lattice" : { - "matrix" : [ - [ - 4.8698177, - 0.00029096, - -1.35119954 - ], - [ - 0.00028866, - 6.73516812, - -0.00044244 - ], - [ - 0.03640113, - -0.00054069, - 8.54952478 - ] - ], - "a" : 5.05379705892384, - "b" : 6.73516814071795, - "c" : 8.54960228890473, - "alpha" : 90.0073768016248, - "beta" : 105.263478772037, - "gamma" : 89.9933288060409, - "volume" : 280.747481981159 - }, - "sites" : [ - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.160514, - 0.74998831, - 0.49766809 - ], - "xyz" : [ - 0.800006090764306, - 5.05107497487854, - 4.03760739987883 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76147366, - 0.96337522, - 0.16150559 - ], - "xyz" : [ - 3.7143949814201, - 6.48862830326064, - 0.351466948967067 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23860447, - 0.46326364, - 0.83843336 - ], - "xyz" : [ - 1.19261391872114, - 3.11977459110633, - 6.84559957122784 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23857358, - 0.03668104, - 0.83845494 - ], - "xyz" : [ - 1.19234113825545, - 0.246669042383773, - 6.84601454573192 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.40655802, - 0.25004084, - 0.75396549 - ], - "xyz" : [ - 2.00738081447883, - 1.68377772478673, - 5.89659500234328 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.74921078, - 0.24999444, - 0.92646683 - ], - "xyz" : [ - 3.68231652038937, - 1.68347164148349, - 6.90840725209397 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.74546272, - 0.75000061, - 0.80127707 - ], - "xyz" : [ - 3.65965143451332, - 5.05116385578659, - 5.84293745098976 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.25076833, - 0.75000689, - 0.07356912 - ], - "xyz" : [ - 1.22409054812341, - 5.05145568077415, - 0.289811129291814 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.59335885, - 0.74995699, - 0.2461142 - ], - "xyz" : [ - 2.89872474775542, - 5.05112598262336, - 1.30208143546429 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76143843, - 0.53668633, - 0.1615316 - ], - "xyz" : [ - 3.71410119652094, - 3.61480686986059, - 0.351925709098881 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.25454122, - 0.24999909, - 0.19872459 - ], - "xyz" : [ - 1.2468753029077, - 1.68375251391182, - 1.35495421762792 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.23116801, - 0.74998528, - 0.77457237 - ], - "xyz" : [ - 1.15415786705748, - 5.05092540543473, - 6.30953973895633 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.76878188, - 0.25001543, - 0.22538424 - ], - "xyz" : [ - 3.75210401713749, - 1.68399777541517, - 0.888039805458283 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.898e-05, - 0.50001113, - 1.211e-05 - ], - "xyz" : [ - 0.0002372031704161, - 3.36765902139584, - -0.0001433359465406 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.83950744, - 0.25000457, - 0.5023098 - ], - "xyz" : [ - 4.10660500124294, - 1.68379547891729, - 3.16005740356032 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.961e-05, - 0.99999019, - 1.059e-05 - ], - "xyz" : [ - 0.0003845397813091, - 6.73510204798056, - -0.0003783932152228 - ], - "label" : "Co" - } - ] - } - }, - { - "e_fr_energy" : -79.70158229, - "e_wo_entrp" : -79.70158229, - "e_0_energy" : 0.0, - "forces" : [ - [ - 0.00440768, - -0.00053393, - 0.00049883 - ], - [ - 0.01373559, - -0.01663589, - -0.0023476 - ], - [ - -0.0244377, - 0.00248968, - 0.01714763 - ], - [ - -0.02050907, - 0.00597018, - 0.01169937 - ], - [ - -0.01086369, - -0.00947576, - 0.01126956 - ], - [ - -0.01132573, - 0.00156625, - 0.03575857 - ], - [ - -0.03145728, - -0.00103636, - -0.02189126 - ], - [ - 0.01345822, - -0.00151866, - -0.0349171 - ], - [ - 0.02145776, - 0.00969401, - -0.02882298 - ], - [ - 0.01794775, - 0.00761246, - -0.00834796 - ], - [ - 0.03234597, - 0.00116165, - 0.02119386 - ], - [ - 0.0036889, - 0.00062498, - 0.01840181 - ], - [ - -0.00332004, - -0.00059912, - -0.01820206 - ], - [ - -0.00030643, - -0.00034113, - -0.00027653 - ], - [ - -0.00447858, - 0.00064934, - -0.0009571 - ], - [ - -0.00034335, - 0.00037229, - -0.00020704 - ] - ], - "stress" : [ - [ - 1.19862962, - -0.10301856, - -1.03039992 - ], - [ - -0.1030247, - 0.91354581, - 0.12791474 - ], - [ - -1.03040198, - 0.12791904, - -0.33669551 - ] - ], - "electronic_steps" : [ - { - "alphaZ" : 265.67316889, - "ewald" : -4771.61072577, - "hartreedc" : -3292.29124929, - "XCdc" : 264.29328523, - "pawpsdc" : 5330.46367517, - "pawaedc" : -5437.99727954, - "eentropy" : 0.0, - "bandstr" : -372.03145838, - "atom" : 7933.79896004, - "e_fr_energy" : -79.70162365, - "e_wo_entrp" : -79.70162365, - "e_0_energy" : -79.70162365 - }, - { - "e_fr_energy" : -79.70166216, - "e_wo_entrp" : -79.70166216, - "e_0_energy" : -79.70166216 - }, - { - "alphaZ" : 265.67316889, - "ewald" : -4771.61072577, - "hartreedc" : -3293.01175417, - "XCdc" : 264.344081, - "pawpsdc" : 5330.4306603, - "pawaedc" : -5437.98946937, - "eentropy" : 0.0, - "bandstr" : -371.33650322, - "atom" : 7933.79896004, - "e_fr_energy" : -79.70158229, - "e_wo_entrp" : -79.70158229, - "e_0_energy" : -79.70158229 - } - ], - "structure" : { - "@module" : "pymatgen.core.structure", - "@class" : "Structure", - "lattice" : { - "matrix" : [ - [ - 4.87196666, - 0.00023939, - -1.35336648 - ], - [ - 0.0002305, - 6.73722788, - -0.00039546 - ], - [ - 0.0325234, - -0.00048148, - 8.54921124 - ] - ], - "a" : 5.05644737168763, - "b" : 6.73722789554934, - "c" : 8.54927311702655, - "alpha" : 90.0065824481013, - "beta" : 105.306607273376, - "gamma" : 89.9944985329069, - "volume" : 280.912004386033 - }, - "sites" : [ - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.16054504, - 0.74998936, - 0.49759572 - ], - "xyz" : [ - 0.798526459495694, - 5.05264807638522, - 4.03647805594133 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76149909, - 0.96333395, - 0.16142756 - ], - "xyz" : [ - 3.71547039968072, - 6.49030491681609, - 0.349110007397404 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23853208, - 0.46327695, - 0.83854001 - ], - "xyz" : [ - 1.18949929859866, - 3.12085574565198, - 6.84585114970239 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23852166, - 0.0366917, - 0.83854862 - ], - "xyz" : [ - 1.18935048483241, - 0.246853699515226, - 6.84610755789285 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.40630505, - 0.25000793, - 0.75409072 - ], - "xyz" : [ - 2.00408787834035, - 1.68409458198314, - 5.89690235594297 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.74902929, - 0.24999573, - 0.9267364 - ], - "xyz" : [ - 3.679443970891, - 1.68401130711681, - 6.90905525046155 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.74549685, - 0.75000024, - 0.80111274 - ], - "xyz" : [ - 3.65826358347846, - 5.05271527166356, - 5.8396549984847 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.25095492, - 0.75000564, - 0.07329935 - ], - "xyz" : [ - 1.22520082378278, - 5.0529836918925, - 0.286721052955218 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.59366155, - 0.74999147, - 0.24596015 - ], - "xyz" : [ - 2.90047161230027, - 5.05288713319162, - 1.29902704511052 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76148788, - 0.53670171, - 0.16143891 - ], - "xyz" : [ - 3.71531781534373, - 3.61598628683288, - 0.349390928168849 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.25450917, - 0.24999959, - 0.19888962 - ], - "xyz" : [ - 1.24648638247688, - 1.68426937331254, - 1.35580633045485 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.23110117, - 0.74998843, - 0.77457714 - ], - "xyz" : [ - 1.15128194981518, - 5.05252534018115, - 6.30896242414374 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.76885137, - 0.25001225, - 0.22538046 - ], - "xyz" : [ - 3.75320600781171, - 1.68446504018711, - 0.886188619803908 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.608e-05, - 0.50000858, - 1.057e-05 - ], - "xyz" : [ - 0.0001939369739208, - 3.36867174417536, - -0.0001291303632384 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.83947218, - 0.25000364, - 0.50238286 - ], - "xyz" : [ - 4.10627729750546, - 1.68429056745522, - 3.15876481775135 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.66e-05, - 0.99999283, - 9.2e-06 - ], - "xyz" : [ - 0.000311672209151, - 6.73717957362036, - -0.0003392703047118 - ], - "label" : "Co" - } - ] - } - } - ], - "efermi" : 2.09530561, - "bandgap" : 2.443, - "cbm" : 4.5374, - "vbm" : 2.0944, - "is_gap_direct" : false, - "epsilon_static" : [], - "epsilon_static_wolfe" : [], - "epsilon_ionic" : [], - "structure" : { - "@module" : "pymatgen.core.structure", - "@class" : "Structure", - "lattice" : { - "matrix" : [ - [ - 4.87196666, - 0.00023939, - -1.35336648 - ], - [ - 0.0002305, - 6.73722788, - -0.00039546 - ], - [ - 0.0325234, - -0.00048148, - 8.54921124 - ] - ], - "a" : 5.05644737168763, - "b" : 6.73722789554934, - "c" : 8.54927311702655, - "alpha" : 90.0065824481013, - "beta" : 105.306607273376, - "gamma" : 89.9944985329069, - "volume" : 280.912004386033 - }, - "sites" : [ - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.16054504, - 0.74998936, - 0.49759572 - ], - "xyz" : [ - 0.798526459495694, - 5.05264807638522, - 4.03647805594133 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76149909, - 0.96333395, - 0.16142756 - ], - "xyz" : [ - 3.71547039968072, - 6.49030491681609, - 0.349110007397404 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23853208, - 0.46327695, - 0.83854001 - ], - "xyz" : [ - 1.18949929859866, - 3.12085574565198, - 6.84585114970239 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23852166, - 0.0366917, - 0.83854862 - ], - "xyz" : [ - 1.18935048483241, - 0.246853699515226, - 6.84610755789285 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.40630505, - 0.25000793, - 0.75409072 - ], - "xyz" : [ - 2.00408787834035, - 1.68409458198314, - 5.89690235594297 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.74902929, - 0.24999573, - 0.9267364 - ], - "xyz" : [ - 3.679443970891, - 1.68401130711681, - 6.90905525046155 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.74549685, - 0.75000024, - 0.80111274 - ], - "xyz" : [ - 3.65826358347846, - 5.05271527166356, - 5.8396549984847 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.25095492, - 0.75000564, - 0.07329935 - ], - "xyz" : [ - 1.22520082378278, - 5.0529836918925, - 0.286721052955218 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.59366155, - 0.74999147, - 0.24596015 - ], - "xyz" : [ - 2.90047161230027, - 5.05288713319162, - 1.29902704511052 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76148788, - 0.53670171, - 0.16143891 - ], - "xyz" : [ - 3.71531781534373, - 3.61598628683288, - 0.349390928168849 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.25450917, - 0.24999959, - 0.19888962 - ], - "xyz" : [ - 1.24648638247688, - 1.68426937331254, - 1.35580633045485 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.23110117, - 0.74998843, - 0.77457714 - ], - "xyz" : [ - 1.15128194981518, - 5.05252534018115, - 6.30896242414374 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.76885137, - 0.25001225, - 0.22538046 - ], - "xyz" : [ - 3.75320600781171, - 1.68446504018711, - 0.886188619803908 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.608e-05, - 0.50000858, - 1.057e-05 - ], - "xyz" : [ - 0.0001939369739208, - 3.36867174417536, - -0.0001291303632384 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.83947218, - 0.25000364, - 0.50238286 - ], - "xyz" : [ - 4.10627729750546, - 1.68429056745522, - 3.15876481775135 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.66e-05, - 0.99999283, - 9.2e-06 - ], - "xyz" : [ - 0.000311672209151, - 6.73717957362036, - -0.0003392703047118 - ], - "label" : "Co" - } - ] - }, - "energy" : -79.70158229, - "energy_per_atom" : -4.981348893125, - "is_metal" : false, - "outcar" : { - "@module" : "pymatgen.io.vasp.outputs", - "@class" : "Outcar", - "efermi" : 2.0953, - "magnetization" : [ - { - "s" : 0.003, - "p" : 0.062, - "d" : 0.0, - "tot" : 0.065 - }, - { - "s" : 0.009, - "p" : 0.072, - "d" : 0.0, - "tot" : 0.081 - }, - { - "s" : 0.009, - "p" : 0.072, - "d" : 0.0, - "tot" : 0.081 - }, - { - "s" : 0.009, - "p" : 0.072, - "d" : 0.0, - "tot" : 0.081 - }, - { - "s" : 0.0, - "p" : 0.026, - "d" : 0.005, - "tot" : 0.032 - }, - { - "s" : 0.01, - "p" : 0.073, - "d" : 0.0, - "tot" : 0.083 - }, - { - "s" : 0.01, - "p" : 0.094, - "d" : 0.0, - "tot" : 0.104 - }, - { - "s" : 0.01, - "p" : 0.073, - "d" : 0.0, - "tot" : 0.083 - }, - { - "s" : 0.0, - "p" : 0.026, - "d" : 0.005, - "tot" : 0.032 - }, - { - "s" : 0.009, - "p" : 0.072, - "d" : 0.0, - "tot" : 0.081 - }, - { - "s" : 0.01, - "p" : 0.094, - "d" : 0.0, - "tot" : 0.104 - }, - { - "s" : 0.02, - "p" : 0.019, - "d" : 2.644, - "tot" : 2.683 - }, - { - "s" : 0.02, - "p" : 0.019, - "d" : 2.644, - "tot" : 2.683 - }, - { - "s" : 0.014, - "p" : 0.01, - "d" : 2.673, - "tot" : 2.697 - }, - { - "s" : 0.003, - "p" : 0.062, - "d" : 0.0, - "tot" : 0.065 - }, - { - "s" : 0.014, - "p" : 0.01, - "d" : 2.673, - "tot" : 2.697 - } - ], - "charge" : [ - { - "s" : 1.597, - "p" : 3.533, - "d" : 0.0, - "tot" : 5.13 - }, - { - "s" : 1.569, - "p" : 3.467, - "d" : 0.0, - "tot" : 5.036 - }, - { - "s" : 1.569, - "p" : 3.468, - "d" : 0.0, - "tot" : 5.037 - }, - { - "s" : 1.569, - "p" : 3.468, - "d" : 0.0, - "tot" : 5.036 - }, - { - "s" : 1.428, - "p" : 1.539, - "d" : 0.231, - "tot" : 3.199 - }, - { - "s" : 1.57, - "p" : 3.439, - "d" : 0.0, - "tot" : 5.009 - }, - { - "s" : 1.597, - "p" : 3.548, - "d" : 0.0, - "tot" : 5.145 - }, - { - "s" : 1.57, - "p" : 3.439, - "d" : 0.0, - "tot" : 5.009 - }, - { - "s" : 1.428, - "p" : 1.539, - "d" : 0.231, - "tot" : 3.198 - }, - { - "s" : 1.569, - "p" : 3.468, - "d" : 0.0, - "tot" : 5.036 - }, - { - "s" : 1.597, - "p" : 3.548, - "d" : 0.0, - "tot" : 5.145 - }, - { - "s" : 0.304, - "p" : 0.346, - "d" : 7.093, - "tot" : 7.742 - }, - { - "s" : 0.304, - "p" : 0.346, - "d" : 7.093, - "tot" : 7.743 - }, - { - "s" : 0.289, - "p" : 0.34, - "d" : 7.086, - "tot" : 7.715 - }, - { - "s" : 1.597, - "p" : 3.533, - "d" : 0.0, - "tot" : 5.13 - }, - { - "s" : 0.289, - "p" : 0.341, - "d" : 7.086, - "tot" : 7.715 - } - ], - "total_magnetization" : 12.0000006, - "nelect" : 111.9999991, - "is_stopped" : false - } - }, - "formula_pretty" : "Co2TeCl2O3", - "composition_reduced" : { - "Co" : 2.0, - "Te" : 1.0, - "Cl" : 2.0, - "O" : 3.0 - }, - "composition_unit_cell" : { - "Cl" : 4.0, - "O" : 6.0, - "Te" : 2.0, - "Co" : 4.0 - }, - "formula_anonymous" : "AB2C2D3", - "formula_reduced_abc" : "Cl2 Co2 O3 Te1", - "dir_name" : "/global/projecta/projectdirs/matgen/garden/block_2013-06-23-09-28-21-424493/launcher_2013-06-23-20-21-15-188214", - "completed_at" : "2013-06-23 16:19:53", - "density" : 4.30776599273674, - "task" : { - "type" : "relax1", - "name" : "relax1" - }, - "output_file_paths" : {} - } - ], - "run_stats" : { - "relax1" : { - "Average memory used (kb)" : 0.0, - "Maximum memory used (kb)" : 141244.0, - "Elapsed time (sec)" : 1933.675, - "System time (sec)" : 59.99, - "User time (sec)" : 1866.201, - "Total CPU time used (sec)" : 1926.191, - "cores" : "32" - }, - "relax2" : { - "Average memory used (kb)" : 0.0, - "Maximum memory used (kb)" : 141728.0, - "Elapsed time (sec)" : 467.896, - "System time (sec)" : 15.323, - "User time (sec)" : 449.107, - "Total CPU time used (sec)" : 464.429, - "cores" : "32" - }, - "overall" : { - "Total CPU time used (sec)" : 2390.62, - "User time (sec)" : 2315.308, - "System time (sec)" : 75.313, - "Elapsed time (sec)" : 2401.571 - } - }, - "chemsys" : "Cl-Co-O-Te", - "formula_anonymous" : "AB2C2D3", - "formula_reduced_abc" : "Cl2 Co2 O3 Te1", - "completed_at" : "2013-06-23 16:27:42", - "nsites" : 16, - "composition_unit_cell" : { - "Cl" : 4.0, - "O" : 6.0, - "Te" : 2.0, - "Co" : 4.0 - }, - "composition_reduced" : { - "Co" : 2.0, - "Te" : 1.0, - "Cl" : 2.0, - "O" : 3.0 - }, - "formula_pretty" : "Co2TeCl2O3", - "elements" : [ - "Cl", - "Co", - "O", - "Te" - ], - "nelements" : 4, - "input" : { - "structure" : { - "@module" : "pymatgen.core.structure", - "@class" : "Structure", - "lattice" : { - "matrix" : [ - [ - 4.85343059, - 6.041e-05, - -1.29721956 - ], - [ - 6.911e-05, - 6.66863986, - -8.241e-05 - ], - [ - 0.10998805, - -8.619e-05, - 8.47259034 - ] - ], - "a" : 5.02380006394002, - "b" : 6.66863986086731, - "c" : 8.4733042225588, - "alpha" : 90.0012830945821, - "beta" : 104.220410448655, - "gamma" : 89.9985545579525, - "volume" : 275.17347329123 - }, - "sites" : [ - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.16069209, - 0.7499791, - 0.50056639 - ], - "xyz" : [ - 0.835016057364274, - 5.00130708401893, - 4.03257923237976 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76410709, - 0.96455099, - 0.16327596 - ], - "xyz" : [ - 3.72656578921308, - 6.43227526587078, - 0.39207616972046 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23585032, - 0.46457567, - 0.83671644 - ], - "xyz" : [ - 1.23674407421238, - 3.09802996207607, - 6.78316769284597 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23586763, - 0.03542795, - 0.83672884 - ], - "xyz" : [ - 1.23679979254879, - 0.236198370632896, - 6.7832856641592 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.41254978, - 0.24997739, - 0.75140053 - ], - "xyz" : [ - 2.08494407715086, - 1.66696934597329, - 5.83112062722247 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.75476504, - 0.24998253, - 0.92230702 - ], - "xyz" : [ - 3.76465976032233, - 1.66700956557566, - 6.83521297401371 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.74125699, - 0.75000821, - 0.80351893 - ], - "xyz" : [ - 3.6860686636335, - 5.00151016857144, - 5.84625184973383 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.24522244, - 0.75001634, - 0.07775203 - ], - "xyz" : [ - 1.19877371944294, - 5.00159697301545, - 0.340591943727884 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.58752069, - 0.75003314, - 0.24860474 - ], - "xyz" : [ - 2.87888627446757, - 5.0017149586073, - 1.34412097739845 - ], - "label" : "Te" - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76411473, - 0.53544709, - 0.16329301 - ], - "xyz" : [ - 3.72657508934851, - 3.57073589324131, - 0.392246079080718 - ], - "label" : "O" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.25875702, - 0.24998979, - 0.19648892 - ], - "xyz" : [ - 1.27748794619703, - 1.66709057431859, - 1.32908485621913 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.23316513, - 0.75000373, - 0.77512103 - ], - "xyz" : [ - 1.2169566578248, - 5.00145204685061, - 6.26475477595552 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.76679262, - 0.24999602, - 0.22482379 - ], - "xyz" : [ - 3.7463199655749, - 1.66716036819307, - 0.910120884056533 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.411e-05, - 0.50000433, - 1.353e-05 - ], - "xyz" : [ - 0.0001045253431877, - 3.33434880489683, - 5.51250224733e-05 - ], - "label" : "Co" - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.83930639, - 0.25001415, - 0.49937727 - ], - "xyz" : [ - 4.128458118228, - 1.66726198742614, - 3.14223376421048 - ], - "label" : "Cl" - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.794e-05, - 0.99999356, - 1.156e-05 - ], - "xyz" : [ - 0.0001574515615742, - 6.6685969140467, - -7.73844385560001e-06 - ], - "label" : "Co" - } - ] - }, - "is_hubbard" : true, - "hubbards" : { - "Cl" : 0.0, - "O" : 0.0, - "Te" : 0.0, - "Co" : 3.32 - }, - "is_lasph" : false, - "potcar_spec" : [ - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE Te 08Apr2002", - "hash" : "72719856e22fb1d3032df6f96d98a0f2" - }, - { - "titel" : "PAW_PBE Te 08Apr2002", - "hash" : "72719856e22fb1d3032df6f96d98a0f2" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE Te 08Apr2002", - "hash" : "72719856e22fb1d3032df6f96d98a0f2" - }, - { - "titel" : "PAW_PBE Te 08Apr2002", - "hash" : "72719856e22fb1d3032df6f96d98a0f2" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE O 08Apr2002", - "hash" : "7a25bc5b9a5393f46600a4939d357982" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Co 06Sep2000", - "hash" : "b169bca4e137294d2ab3df8cbdd09083" - }, - { - "titel" : "PAW_PBE Co 06Sep2000", - "hash" : "b169bca4e137294d2ab3df8cbdd09083" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Cl 17Jan2003", - "hash" : "779b9901046c78fe51c5d80224642aeb" - }, - { - "titel" : "PAW_PBE Co 06Sep2000", - "hash" : "b169bca4e137294d2ab3df8cbdd09083" - }, - { - "titel" : "PAW_PBE Co 06Sep2000", - "hash" : "b169bca4e137294d2ab3df8cbdd09083" - } - ], - "xc_override" : null, - "pseudo_potential" : { - "functional" : "pbe", - "pot_type" : "paw", - "labels" : [ - "Cl", - "O", - "Te", - "O", - "Cl", - "O", - "Te", - "O", - "Cl", - "Co", - "Cl", - "Co" - ] - }, - "parameters" : { - "SYSTEM" : "unknown system", - "LCOMPAT" : false, - "PREC" : "accura", - "ENMAX" : 520.0, - "ENAUG" : 605.392, - "EDIFF" : 0.0001, - "IALGO" : 68, - "IWAVPR" : 11, - "NBANDS" : 81, - "NELECT" : 112.0, - "ISMEAR" : -5, - "SIGMA" : 0.2, - "LREAL" : true, - "ROPT" : [ - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025, - -0.00025 - ], - "LMAXPAW" : -100, - "LMAXMIX" : 4, - "ISTART" : 0, - "ICHARG" : 1, - "INIWAV" : 1, - "ISPIN" : 2, - "LNONCOLLINEAR" : false, - "MAGMOM" : [ - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 5.0, - 5.0, - 5.0, - 0.6, - 5.0 - ], - "NUPDOWN" : -1.0, - "LSORBIT" : false, - "SAXIS" : [ - 0.0, - 0.0, - 1.0 - ], - "LSPIRAL" : false, - "QSPIRAL" : [ - 0.0, - 0.0, - 0.0 - ], - "LZEROZ" : false, - "LASPH" : false, - "LMETAGGA" : false, - "NELM" : 100, - "NELMDL" : -5, - "NELMIN" : 2, - "ENINI" : 520.0, - "LDIAG" : true, - "WEIMIN" : 0.001, - "EBREAK" : 3.1e-07, - "DEPER" : 0.3, - "NRMM" : 4, - "TIME" : 0.4, - "AMIX" : 0.4, - "BMIX" : 1.0, - "AMIN" : 0.1, - "AMIX_MAG" : 1.6, - "BMIX_MAG" : 1.0, - "IMIX" : 4, - "MAXMIX" : -45, - "WC" : 100.0, - "INIMIX" : 1, - "MIXPRE" : 1, - "MREMOVE" : 5, - "LDIPOL" : false, - "LMONO" : false, - "IDIPOL" : 0, - "EPSILON" : 1.0, - "DIPOL" : [ - -100.0, - -100.0, - -100.0 - ], - "EFIELD" : 0.0, - "NGX" : 40, - "NGY" : 50, - "NGZ" : 64, - "NGXF" : 80, - "NGYF" : 100, - "NGZF" : 128, - "ADDGRID" : false, - "NSW" : 99, - "IBRION" : 1, - "ISIF" : 3, - "PSTRESS" : 0.0, - "EDIFFG" : 0.001, - "NFREE" : 0, - "POTIM" : 0.5, - "SMASS" : -3.0, - "TEBEG" : 0.0001, - "TEEND" : 0.0001, - "NBLOCK" : 1, - "KBLOCK" : 99, - "NPACO" : 256, - "APACO" : 16.0, - "ISYM" : 2, - "SYMPREC" : 1e-05, - "LORBIT" : false, - "RWIGS" : [ - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0, - -1.0 - ], - "NEDOS" : 301, - "EMIN" : 10.0, - "EMAX" : -10.0, - "EFERMI" : 0.0, - "NWRITE" : 2, - "LWAVE" : false, - "LCHARG" : true, - "LPARD" : false, - "LVTOT" : false, - "LELF" : false, - "LOPTICS" : false, - "STM" : [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0 - ], - "NPAR" : 1, - "NSIM" : 4, - "NBLK" : 32, - "LPLANE" : true, - "LSCALAPACK" : false, - "LSCAAWARE" : false, - "LSCALU" : false, - "LASYNC" : false, - "IDIOT" : 3, - "LMUSIC" : false, - "POMASS" : [ - 35.453, - 16.0, - 127.6, - 16.0, - 35.453, - 16.0, - 127.6, - 16.0, - 35.453, - 58.933, - 35.453, - 58.933 - ], - "LCORR" : true, - "LREAL_COMPAT" : false, - "GGA_COMPAT" : true, - "LBERRY" : false, - "ICORELEVEL" : 0, - "LDAU" : true, - "LDAUTYPE" : [ - 2 - ], - "LDAUL" : [ - 0 - ], - "LDAUU" : [ - 0.0 - ], - "LDAUJ" : [ - 0.0 - ], - "LDAUPRINT" : 0, - "I_CONSTRAINED_M" : 0, - "GGA" : "--", - "VOSKOWN" : 0, - "LHFCALC" : false, - "LHFONE" : false, - "LRHFCALC" : false, - "LTHOMAS" : false, - "LMODELHF" : false, - "ENCUTFOCK" : 0.0, - "ENCUT4O" : -1.0, - "EXXOEP" : 0, - "FOURORBIT" : 0, - "AEXX" : 0.0, - "HFALPHA" : 0.0, - "ALDAX" : 1.0, - "AGGAX" : 1.0, - "ALDAC" : 1.0, - "AGGAC" : 1.0, - "NKREDX" : 1, - "NKREDY" : 1, - "NKREDZ" : 1, - "SHIFTRED" : false, - "ODDONLY" : false, - "EVENONLY" : false, - "LMAXFOCK" : 0, - "NMAXFOCKAE" : 0, - "HFSCREEN" : 0.0, - "HFSCREENC" : 0.0, - "MODEL_GW" : 0, - "MODEL_EPS0" : 10.31900526, - "MODEL_ALPHA" : 1.0, - "LEPSILON" : false, - "LRPA" : false, - "LNABLA" : false, - "LVEL" : false, - "KINTER" : 0, - "CSHIFT" : 0.1, - "OMEGAMAX" : -1.0, - "ORBITALMAG" : false, - "LMAGBLOCH" : false, - "LCHIMAG" : false, - "LGAUGE" : true, - "MAGATOM" : 0, - "MAGDIPOL" : [ - 0.0, - 0.0, - 0.0 - ], - "AVECCONST" : [ - 0.0, - 0.0, - 0.0 - ], - "LTCTE" : false, - "LTETE" : false, - "L2ORDER" : false, - "LGWLF" : false, - "ENCUTGW" : 346.66666667, - "ENCUTGWSOFT" : -2.0, - "ENCUTLF" : -1.0, - "LMAXMP2" : -1, - "SCISSOR" : 0.0, - "NOMEGA" : 0, - "NOMEGAR" : 0, - "NBANDSGW" : -1, - "NBANDSLF" : -1, - "DIM" : 3, - "ANTIRES" : 0, - "LUSEW" : false, - "OMEGATL" : -200.0, - "OMEGAGRID" : 0, - "SELFENERGY" : false, - "LSPECTRAL" : false, - "ODDONLYGW" : false, - "EVENONLYGW" : false, - "NKREDLFX" : 1, - "NKREDLFY" : 1, - "NKREDLFZ" : 1, - "MAXMEM" : 1024, - "TELESCOPE" : 0 - }, - "incar" : { - "PREC" : "accurate", - "ALGO" : "Fast", - "ISPIN" : 2, - "ICHARG" : 1, - "NELM" : 100, - "IBRION" : 1, - "EDIFF" : 0.0001, - "NSW" : 99, - "ISIF" : 3, - "ENCUT" : 520.0, - "MAGMOM" : [ - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 5.0, - 5.0, - 5.0, - 0.6, - 5.0 - ], - "LREAL" : "Auto", - "ISMEAR" : -5, - "SIGMA" : 0.2, - "LMAXMIX" : 4, - "LWAVE" : false, - "LORBIT" : false, - "LPEAD" : false, - "LCALCPOL" : false, - "LCALCEPS" : false, - "EFIELD_PEAD" : [ - 0.0, - 0.0, - 0.0 - ], - "LEFG" : false, - "LDAU" : true, - "LDAUTYPE" : [ - 2 - ], - "LDAUL" : [ - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 2, - 0, - 2 - ], - "LDAUU" : [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 3.32, - 0.0, - 3.32 - ], - "LDAUJ" : [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0 - ] - } - }, - "output" : { - "structure" : { - "@module" : "pymatgen.core.structure", - "@class" : "Structure", - "charge" : null, - "lattice" : { - "matrix" : [ - [ - 4.87503495, - -0.00010314, - -1.3544 - ], - [ - -0.00012155, - 6.74028524, - 4.213e-05 - ], - [ - 0.03119645, - 7.203e-05, - 8.55088908 - ] - ], - "a" : 5.05968033914786, - "b" : 6.74028524122764, - "c" : 8.55094598755858, - "alpha" : 89.9991630075578, - "beta" : 105.317518063952, - "gamma" : 90.0022593505773, - "volume" : 281.25953630278 - }, - "sites" : [ - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.16063903, - 0.74998854, - 0.49755777 - ], - "xyz" : [ - 0.798551760570978, - 5.05515595710777, - 4.03702339694734 - ], - "label" : "Cl", - "properties" : { - "magmom" : 0.065 - } - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76165034, - 0.96320076, - 0.16141803 - ], - "xyz" : [ - 3.717990619629, - 6.49218093610942, - 0.348729029194131 - ], - "label" : "O", - "properties" : { - "magmom" : 0.081 - } - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23827726, - 0.46327565, - 0.83861353 - ], - "xyz" : [ - 1.18771542419295, - 3.12264585516238, - 6.84818807287639 - ], - "label" : "O", - "properties" : { - "magmom" : 0.081 - } - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.23830741, - 0.03675093, - 0.83859805 - ], - "xyz" : [ - 1.18791376765536, - 0.247747576226547, - 6.84799690046697 - ], - "label" : "O", - "properties" : { - "magmom" : 0.081 - } - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.40618477, - 0.24994075, - 0.75413034 - ], - "xyz" : [ - 2.00366075905484, - 1.68468437421074, - 5.89835876671848 - ], - "label" : "Te", - "properties" : { - "magmom" : 0.032 - } - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.74893836, - 0.25000296, - 0.92694574 - ], - "xyz" : [ - 3.67998770896652, - 1.68508078364351, - 6.91185862375922 - ], - "label" : "O", - "properties" : { - "magmom" : 0.083 - } - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.74521998, - 0.74999604, - 0.80086186 - ], - "xyz" : [ - 3.65786633289204, - 5.05516806256149, - 5.83878658968365 - ], - "label" : "Cl", - "properties" : { - "magmom" : 0.104 - } - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.25106481, - 0.74999839, - 0.07309656 - ], - "xyz" : [ - 1.22613891434002, - 5.05518244846148, - 0.285029995457735 - ], - "label" : "O", - "properties" : { - "magmom" : 0.083 - } - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.59388595, - 0.75005973, - 0.24584105 - ], - "xyz" : [ - 2.90279296082804, - 5.05557298177134, - 1.29783201919716 - ], - "label" : "Te", - "properties" : { - "magmom" : 0.032 - } - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.76168194, - 0.53677373, - 0.16140314 - ], - "xyz" : [ - 3.71819603842377, - 3.61794111553163, - 0.348540942044956 - ], - "label" : "O", - "properties" : { - "magmom" : 0.081 - } - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.25479684, - 0.25000525, - 0.19913897 - ], - "xyz" : [ - 1.24832554093208, - 1.68509476073144, - 1.35772893660063 - ], - "label" : "Cl", - "properties" : { - "magmom" : 0.104 - } - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.23109237, - 0.74999463, - 0.77468361 - ], - "xyz" : [ - 1.15065959708624, - 5.05520970026165, - 6.31127371254974 - ], - "label" : "Co", - "properties" : { - "magmom" : 2.683 - } - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.76886657, - 0.25000615, - 0.22527685 - ], - "xyz" : [ - 3.75524885037627, - 1.6850496885477, - 0.884975006992897 - ], - "label" : "Co", - "properties" : { - "magmom" : 2.683 - } - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.155e-05, - 0.50000395, - 7.69e-06 - ], - "xyz" : [ - -4.2289257495e-06, - 3.37016924348934, - 7.11781834387e-05 - ], - "label" : "Co", - "properties" : { - "magmom" : 2.697 - } - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.83937162, - 0.2500055, - 0.50241981 - ], - "xyz" : [ - 4.10760930985127, - 1.68505799807885, - 3.15930167750839 - ], - "label" : "Cl", - "properties" : { - "magmom" : 0.065 - } - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.119e-05, - 0.99999702, - 7.02e-06 - ], - "xyz" : [ - -6.67789976115e-05, - 6.7402651533015, - 8.70013797942e-05 - ], - "label" : "Co", - "properties" : { - "magmom" : 2.697 - } - } - ] - }, - "density" : 4.30244320015863, - "energy" : -79.70665916, - "energy_per_atom" : -4.9816661975, - "bandgap" : 2.4452, - "cbm" : 4.5251, - "vbm" : 2.0799, - "is_gap_direct" : false, - "is_metal" : false, - "spacegroup" : { - "source" : "spglib", - "symbol" : "P2_1/m", - "number" : 11, - "point_group" : "2/m", - "crystal_system" : "monoclinic", - "hall" : "-P 2yb" - } - }, - "state" : "successful", - "analysis" : { - "delta_volume" : 6.08606301155083, - "delta_volume_percent" : 0.0221171864379153, - "max_force" : 0.061076220946379, - "warnings" : [], - "errors" : [] - }, - "last_updated" : "2013-06-23T16:27:42.000Z", - "transformations" : {}, - "custodian" : [ - { - "corrections" : [], - "job" : { - "settings_override" : null, - "suffix" : ".relax1", - "auto_gamma" : true, - "output_file" : "vasp.out", - "auto_npar" : false, - "@module" : "custodian.vasp.jobs", - "default_vasp_input_set" : { - "user_incar_settings" : null, - "constrain_total_magmom" : false, - "name" : "MIT", - "@class" : "MITVaspInputSet", - "@module" : "pymatgen.io.vaspio_set" - }, - "gamma_vasp_cmd" : [ - "aprun", - "-n", - "32", - "gvasp" - ], - "vasp_cmd" : [ - "mpirun", - "-n", - "32", - "vasp" - ], - "gzipped" : false, - "backup" : true, - "final" : false, - "@class" : "VaspJob" - } - }, - { - "corrections" : [], - "job" : { - "settings_override" : [ - { - "action" : { - "_set" : { - "ISTART" : 1 - } - }, - "dict" : "INCAR" - }, - { - "action" : { - "_file_copy" : { - "dest" : "POSCAR" - } - }, - "filename" : "CONTCAR" - } - ], - "suffix" : ".relax2", - "auto_gamma" : true, - "output_file" : "vasp.out", - "auto_npar" : false, - "@module" : "custodian.vasp.jobs", - "default_vasp_input_set" : { - "user_incar_settings" : null, - "constrain_total_magmom" : false, - "name" : "MIT", - "@class" : "MITVaspInputSet", - "@module" : "pymatgen.io.vaspio_set" - }, - "gamma_vasp_cmd" : [ - "aprun", - "-n", - "32", - "gvasp" - ], - "vasp_cmd" : [ - "mpirun", - "-n", - "32", - "vasp" - ], - "gzipped" : false, - "backup" : false, - "final" : true, - "@class" : "VaspJob" - } - } - ], - "orig_inputs" : { - "potcar" : { - "functional" : "PBE", - "symbols" : [ - "Cl", - "O", - "Te", - "O", - "Cl", - "O", - "Te", - "O", - "Cl", - "Co", - "Cl", - "Co" - ], - "@module" : "pymatgen.io.vasp.inputs", - "@class" : "Potcar" - }, - "incar" : { - "ALGO" : "Fast", - "EDIFF" : 0.0001, - "ENCUT" : 520, - "IBRION" : 1, - "ICHARG" : 1, - "ISIF" : 3, - "ISMEAR" : -5, - "ISPIN" : 2, - "LDAU" : true, - "LDAUJ" : [ - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "LDAUL" : [ - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 2, - 0, - 2 - ], - "LDAUTYPE" : 2, - "LDAUU" : [ - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 3.32, - 0, - 3.32 - ], - "LMAXMIX" : 4, - "LORBIT" : 11, - "LREAL" : "Auto", - "LWAVE" : false, - "MAGMOM" : [ - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 5, - 5, - 5, - 0.6, - 5 - ], - "NELM" : 100, - "NPAR" : 1, - "NSW" : 99, - "PREC" : "Accurate", - "SIGMA" : 0.2, - "@module" : "pymatgen.io.vasp.inputs", - "@class" : "Incar" - }, - "kpoints" : { - "comment" : "Automatic kpoint scheme", - "nkpoints" : 0, - "generation_style" : "Monkhorst", - "kpoints" : [ - [ - 6, - 4, - 4 - ] - ], - "usershift" : [ - 0, - 0, - 0 - ], - "kpts_weights" : null, - "coord_type" : null, - "labels" : null, - "tet_number" : 0, - "tet_weight" : 0, - "tet_connections" : null, - "@module" : "pymatgen.io.vasp.inputs", - "@class" : "Kpoints" - }, - "poscar" : { - "@module" : "pymatgen.io.vasp.inputs", - "@class" : "Poscar", - "structure" : { - "@module" : "pymatgen.core.structure", - "@class" : "Structure", - "lattice" : { - "matrix" : [ - [ - 4.85343059212385, - 6.04126165923e-05, - -1.29721955888892 - ], - [ - 6.91070227106e-05, - 6.66863986414793, - -8.24090625084e-05 - ], - [ - 0.109988050864569, - -8.61947386175e-05, - 8.47259033824259 - ] - ], - "a" : 5.02380006570498, - "b" : 6.6686398650152, - "c" : 8.47330422081282, - "alpha" : 90.0012831189018, - "beta" : 104.220410424159, - "gamma" : 89.9985545549042, - "volume" : 275.173473532171 - }, - "sites" : [ - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.160692092124477, - 0.749979095140858, - 0.500566390643178 - ], - "xyz" : [ - 0.835016066286838, - 5.00130705277447, - 4.03257923507557 - ], - "label" : "Cl", - "properties" : { - "velocities" : [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.764107085729787, - 0.96455099115692, - 0.16327595579065 - ], - "xyz" : [ - 3.72656576691727, - 6.43227527881251, - 0.392076141061965 - ], - "label" : "O", - "properties" : { - "velocities" : [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.235850317178947, - 0.464575668048583, - 0.836716435122868 - ], - "xyz" : [ - 1.23674405982518, - 3.0980299476423, - 6.78316765441084 - ], - "label" : "O", - "properties" : { - "velocities" : [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.235867627654008, - 0.0354279540073287, - 0.836728840520845 - ], - "xyz" : [ - 1.23679978233912, - 0.236198394155325, - 6.78328567043985 - ], - "label" : "O", - "properties" : { - "velocities" : [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.412549776425686, - 0.249977389812936, - 0.751400531491405 - ], - "xyz" : [ - 2.08494406074877, - 1.66696934328125, - 5.83112064386744 - ], - "label" : "Te", - "properties" : { - "velocities" : [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.754765044517832, - 0.249982529084906, - 0.922307024567344 - ], - "xyz" : [ - 3.76465978440774, - 1.66700955811447, - 6.83521300630248 - ], - "label" : "O", - "properties" : { - "velocities" : [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.741256986076674, - 0.750008214534492, - 0.803518932074337 - ], - "xyz" : [ - 3.68606864485641, - 5.0015102000529, - 5.84625187251248 - ], - "label" : "Cl", - "properties" : { - "velocities" : [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.245222438182061, - 0.750016335875889, - 0.0777520334252487 - ], - "xyz" : [ - 1.19877370935117, - 5.00159694889706, - 0.340591975946173 - ], - "label" : "O", - "properties" : { - "velocities" : [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species" : [ - { - "element" : "Te", - "occu" : 1 - } - ], - "abc" : [ - 0.587520693525747, - 0.750033140123147, - 0.24860474406942 - ], - "xyz" : [ - 2.87888629125681, - 5.00171496289873, - 1.34412100822233 - ], - "label" : "Te", - "properties" : { - "velocities" : [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species" : [ - { - "element" : "O", - "occu" : 1 - } - ], - "abc" : [ - 0.764114732349919, - 0.535447094198994, - 0.163293010841053 - ], - "xyz" : [ - 3.72657510101634, - 3.57073592468955, - 0.392246084221906 - ], - "label" : "O", - "properties" : { - "velocities" : [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.258757020452288, - 0.249989789176678, - 0.196488918304381 - ], - "xyz" : [ - 1.27748794818078, - 1.66709056961124, - 1.32908484144274 - ], - "label" : "Cl", - "properties" : { - "velocities" : [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.233165129540522, - 0.750003734700252, - 0.775121034901736 - ], - "xyz" : [ - 1.21695665506659, - 5.0014520782425, - 6.26475481768156 - ], - "label" : "Co", - "properties" : { - "velocities" : [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 0.766792619567399, - 0.249996023014811, - 0.224823788408838 - ], - "xyz" : [ - 3.74631996437912, - 1.66716039027587, - 0.91012087182743 - ], - "label" : "Co", - "properties" : { - "velocities" : [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.41058153896e-05, - 0.500004328784573, - 1.35316697435e-05 - ], - "xyz" : [ - 0.00010450372842348, - 3.33434879886514, - 5.51450667263238e-05 - ], - "label" : "Co", - "properties" : { - "velocities" : [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species" : [ - { - "element" : "Cl", - "occu" : 1 - } - ], - "abc" : [ - 0.839306388350428, - 0.250014152762199, - 0.499377267929408 - ], - "xyz" : [ - 4.12845811146431, - 1.66726200671313, - 3.14223374909615 - ], - "label" : "Cl", - "properties" : { - "velocities" : [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species" : [ - { - "element" : "Co", - "occu" : 1 - } - ], - "abc" : [ - 1.79425088352e-05, - 0.999993559577428, - 1.15602395523e-05 - ], - "xyz" : [ - 0.000157460787128268, - 6.66859691537675, - -7.73873121718553e-06 - ], - "label" : "Co", - "properties" : { - "velocities" : [ - 0.0, - 0.0, - 0.0 - ] - } - } - ] - }, - "true_names" : true, - "selective_dynamics" : null, - "velocities" : [ - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ] - ], - "predictor_corrector" : null, - "comment" : "Co4 Te2 Cl4 O6" - } - }, - "task_id" : "mp-637730", - "sbxn" : [ - "basf", - "core", - "jcesr", - "mkhorton", - "shyamd", - "vw" - ], - "task_type" : "GGA+U Structure Optimization", - "tags" : [ - "mp_2018", - "mp_production_old", - "prod" - ] -} diff --git a/test_files/old_aflow_ggau_task.json.gz b/test_files/old_aflow_ggau_task.json.gz new file mode 100644 index 0000000000..b4d53d3c8b Binary files /dev/null and b/test_files/old_aflow_ggau_task.json.gz differ diff --git a/test_files/test_si_tasks.json.gz b/test_files/test_si_tasks.json.gz index 689dde5220..a467e1fc11 100644 Binary files a/test_files/test_si_tasks.json.gz and b/test_files/test_si_tasks.json.gz differ diff --git a/test_files/test_task.json b/test_files/test_task.json deleted file mode 100644 index 8bd8371f63..0000000000 --- a/test_files/test_task.json +++ /dev/null @@ -1,2742 +0,0 @@ -{ - "chemsys": "Ca-Mn-O-Zn", - "calcs_reversed": [ - { - "output": { - "ionic_steps": [ - { - "e_fr_energy": -142.14583249, - "electronic_steps": [ - { - "alphaZ": 1063.84680124, - "ewald": -13355.58847847, - "hartreedc": -5083.16359726, - "XCdc": 849.02698648, - "pawpsdc": 12918.26704971, - "pawaedc": -13406.28524818, - "eentropy": 0.0, - "bandstr": -1898.58769233, - "atom": 18770.46958238, - "e_fr_energy": -142.01459643, - "e_wo_entrp": -142.01459643, - "e_0_energy": -142.01459643 - }, - { - "e_fr_energy": -142.14448764, - "e_wo_entrp": -142.14448764, - "e_0_energy": -142.14448764 - }, - { - "e_fr_energy": -142.14565553, - "e_wo_entrp": -142.14565553, - "e_0_energy": -142.14565553 - }, - { - "e_fr_energy": -142.1457382, - "e_wo_entrp": -142.1457382, - "e_0_energy": -142.1457382 - }, - { - "e_fr_energy": -142.14578878, - "e_wo_entrp": -142.14578878, - "e_0_energy": -142.14578878 - }, - { - "e_fr_energy": -142.14581405, - "e_wo_entrp": -142.14581405, - "e_0_energy": -142.14581405 - }, - { - "e_fr_energy": -142.14582894, - "e_wo_entrp": -142.14582894, - "e_0_energy": -142.14582894 - }, - { - "e_fr_energy": -142.14583204, - "e_wo_entrp": -142.14583204, - "e_0_energy": -142.14583204 - }, - { - "alphaZ": 1063.84680124, - "ewald": -13355.58847847, - "hartreedc": -5083.16084494, - "XCdc": 849.02791891, - "pawpsdc": 12917.39465219, - "pawaedc": -13405.38080787, - "eentropy": 0.0, - "bandstr": -1898.75465594, - "atom": 18770.46958238, - "e_fr_energy": -142.14583249, - "e_wo_entrp": -142.14583249, - "e_0_energy": -142.14583249 - } - ] - }, - { - "e_fr_energy": -142.14584269, - "electronic_steps": [ - { - "alphaZ": 1063.39645502, - "ewald": -13353.58748225, - "hartreedc": -5082.54107162, - "XCdc": 848.90919928, - "pawpsdc": 12917.39167463, - "pawaedc": -13405.37805869, - "eentropy": 0.0, - "bandstr": -1900.8064369, - "atom": 18770.46958238, - "e_fr_energy": -142.14613816, - "e_wo_entrp": -142.14613816, - "e_0_energy": -142.14613816 - }, - { - "e_fr_energy": -142.14597835, - "e_wo_entrp": -142.14597835, - "e_0_energy": -142.14597835 - }, - { - "e_fr_energy": -142.14588096, - "e_wo_entrp": -142.14588096, - "e_0_energy": -142.14588096 - }, - { - "e_fr_energy": -142.14584744, - "e_wo_entrp": -142.14584744, - "e_0_energy": -142.14584744 - }, - { - "e_fr_energy": -142.14584342, - "e_wo_entrp": -142.14584342, - "e_0_energy": -142.14584342 - }, - { - "alphaZ": 1063.39645502, - "ewald": -13353.58748225, - "hartreedc": -5084.17293075, - "XCdc": 849.00500041, - "pawpsdc": 12916.6863311, - "pawaedc": -13404.6588993, - "eentropy": 0.0, - "bandstr": -1899.2838993, - "atom": 18770.46958238, - "e_fr_energy": -142.14584269, - "e_wo_entrp": -142.14584269, - "e_0_energy": -142.14584269 - } - ] - } - ] - }, - "input": { - "incar": { - "SYSTEM": "Rubyvaspy :: o ca mn zn", - "ISTART": 1, - "PREC": "accurate", - "ALGO": "Fast", - "ISPIN": 2, - "ICHARG": 1, - "NELM": 100, - "NELMIN": 3, - "IBRION": 1, - "EDIFF": 2e-06, - "NSW": 200, - "ISIF": 3, - "ENCUT": 520.0, - "NGX": 50, - "NGY": 50, - "MAGMOM": [ - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 5.0, - 5.0, - 5.0, - 5.0 - ], - "LREAL": "Auto", - "ISMEAR": -5, - "SIGMA": 0.05, - "LWAVE": true, - "LPEAD": false, - "LCALCPOL": false, - "LCALCEPS": false, - "EFIELD_PEAD": [ - 0.0, - 0.0, - 0.0 - ], - "LEFG": false, - "LDAU": true, - "LDAUTYPE": [ - 2 - ], - "LDAUL": [ - 0, - 2, - 0, - 0 - ], - "LDAUU": [ - 0.0, - 3.9, - 0.0, - 0.0 - ], - "LDAUJ": [ - 0.0, - 0.0, - 0.0, - 0.0 - ] - }, - "parameters": { - "SYSTEM": "Rubyvaspy :: o ca mn zn", - "LCOMPAT": false, - "PREC": "accura", - "ENMAX": 520.0, - "ENAUG": 605.392, - "EDIFF": 2e-06, - "IALGO": 68, - "IWAVPR": 11, - "NBANDS": 124, - "NELECT": 182.0, - "ISMEAR": -5, - "SIGMA": 0.05, - "LREAL": true, - "ROPT": [ - -0.00025, - -0.00025, - -0.00025, - -0.00025 - ], - "LMAXPAW": -100, - "LMAXMIX": 2, - "ISTART": 1, - "ICHARG": 1, - "INIWAV": 1, - "ISPIN": 2, - "LNONCOLLINEAR": false, - "MAGMOM": [ - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 5.0, - 5.0, - 5.0, - 5.0 - ], - "NUPDOWN": -1.0, - "LSORBIT": false, - "SAXIS": [ - 0.0, - 0.0, - 1.0 - ], - "LSPIRAL": false, - "QSPIRAL": [ - 0.0, - 0.0, - 0.0 - ], - "LZEROZ": false, - "LASPH": false, - "LMETAGGA": false, - "NELM": 100, - "NELMDL": 0, - "NELMIN": 3, - "ENINI": 520.0, - "LDIAG": true, - "WEIMIN": 0.001, - "EBREAK": 0.0, - "DEPER": 0.3, - "NRMM": 4, - "TIME": 0.4, - "AMIX": 0.4, - "BMIX": 1.0, - "AMIN": 0.1, - "AMIX_MAG": 1.6, - "BMIX_MAG": 1.0, - "IMIX": 4, - "MAXMIX": -45, - "WC": 100.0, - "INIMIX": 1, - "MIXPRE": 1, - "MREMOVE": 5, - "LDIPOL": false, - "LMONO": false, - "IDIPOL": 0, - "EPSILON": 1.0, - "DIPOL": [ - -100.0, - -100.0, - -100.0 - ], - "EFIELD": 0.0, - "NGX": 50, - "NGY": 50, - "NGZ": 48, - "NGXF": 100, - "NGYF": 100, - "NGZF": 96, - "ADDGRID": false, - "NSW": 200, - "IBRION": 1, - "ISIF": 3, - "PSTRESS": 0.0, - "EDIFFG": 2e-05, - "NFREE": 0, - "POTIM": 0.5, - "SMASS": -3.0, - "TEBEG": 0.0001, - "TEEND": 0.0001, - "NBLOCK": 1, - "KBLOCK": 200, - "NPACO": 256, - "APACO": 16.0, - "ISYM": 2, - "SYMPREC": 1e-05, - "LORBIT": false, - "RWIGS": [ - -1.0, - -1.0, - -1.0, - -1.0 - ], - "NEDOS": 301, - "EMIN": 10.0, - "EMAX": -10.0, - "EFERMI": 0.0, - "NWRITE": 2, - "LWAVE": true, - "LCHARG": true, - "LPARD": false, - "LVTOT": false, - "LELF": false, - "LOPTICS": false, - "STM": [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0 - ], - "NPAR": 1, - "NSIM": 4, - "NBLK": 32, - "LPLANE": true, - "LSCALAPACK": false, - "LSCAAWARE": false, - "LSCALU": false, - "LASYNC": false, - "IDIOT": 3, - "LMUSIC": false, - "POMASS": [ - 16.0, - 40.078, - 54.938, - 65.39 - ], - "LCORR": true, - "LREAL_COMPAT": false, - "GGA_COMPAT": true, - "LBERRY": false, - "ICORELEVEL": 0, - "LDAU": true, - "LDAUTYPE": [ - 2 - ], - "LDAUL": [ - 0 - ], - "LDAUU": [ - 0.0 - ], - "LDAUJ": [ - 0.0 - ], - "LDAUPRINT": 0, - "I_CONSTRAINED_M": 0, - "GGA": "--", - "VOSKOWN": 0, - "LHFCALC": false, - "LHFONE": false, - "LRHFCALC": false, - "LTHOMAS": false, - "LMODELHF": false, - "ENCUTFOCK": 0.0, - "ENCUT4O": -1.0, - "EXXOEP": 0, - "FOURORBIT": 0, - "AEXX": 0.0, - "HFALPHA": 0.0, - "ALDAX": 1.0, - "AGGAX": 1.0, - "ALDAC": 1.0, - "AGGAC": 1.0, - "NKREDX": 1, - "NKREDY": 1, - "NKREDZ": 1, - "SHIFTRED": false, - "ODDONLY": false, - "EVENONLY": false, - "LMAXFOCK": 0, - "NMAXFOCKAE": 0, - "HFSCREEN": 0.0, - "HFSCREENC": 0.0, - "MODEL_GW": 0, - "MODEL_EPS0": 7.33907885, - "MODEL_ALPHA": 1.0, - "LEPSILON": false, - "LRPA": false, - "LNABLA": false, - "LVEL": false, - "KINTER": 0, - "CSHIFT": 0.1, - "OMEGAMAX": -1.0, - "ORBITALMAG": false, - "LMAGBLOCH": false, - "LCHIMAG": false, - "LGAUGE": true, - "MAGATOM": 0, - "MAGDIPOL": [ - 0.0, - 0.0, - 0.0 - ], - "AVECCONST": [ - 0.0, - 0.0, - 0.0 - ], - "LTCTE": false, - "LTETE": false, - "L2ORDER": false, - "LGWLF": false, - "ENCUTGW": 346.66666667, - "ENCUTGWSOFT": -2.0, - "ENCUTLF": -1.0, - "LMAXMP2": -1, - "SCISSOR": 0.0, - "NOMEGA": 0, - "NOMEGAR": 0, - "NBANDSGW": -1, - "NBANDSLF": -1, - "DIM": 3, - "ANTIRES": 0, - "LUSEW": false, - "OMEGATL": -200.0, - "OMEGAGRID": 0, - "SELFENERGY": false, - "LSPECTRAL": false, - "ODDONLYGW": false, - "EVENONLYGW": false, - "NKREDLFX": 1, - "NKREDLFY": 1, - "NKREDLFZ": 1, - "MAXMEM": 1024, - "TELESCOPE": 0 - } - } - }, - { - "output": { - "ionic_steps": [ - { - "e_fr_energy": -142.05621711, - "electronic_steps": [ - { - "alphaZ": 1091.31295542, - "ewald": -13514.5429809, - "hartreedc": -5004.22626223, - "XCdc": 853.6073408, - "pawpsdc": 12277.32674994, - "pawaedc": -12693.99336411, - "eentropy": 0.0, - "bandstr": 864.26085832, - "atom": 18770.46958238, - "e_fr_energy": 2644.21487962, - "e_wo_entrp": 2644.21487962, - "e_0_energy": 2644.21487962 - }, - { - "e_fr_energy": 313.23211873, - "e_wo_entrp": 313.23211873, - "e_0_energy": 313.23211873 - }, - { - "e_fr_energy": -118.27569569, - "e_wo_entrp": -118.27569569, - "e_0_energy": -118.27569569 - }, - { - "e_fr_energy": -159.68639244, - "e_wo_entrp": -159.68639244, - "e_0_energy": -159.68639244 - }, - { - "e_fr_energy": -162.16079381, - "e_wo_entrp": -162.16079381, - "e_0_energy": -162.16079381 - }, - { - "e_fr_energy": -165.48018325, - "e_wo_entrp": -165.48018325, - "e_0_energy": -165.48018325 - }, - { - "e_fr_energy": -150.17924752, - "e_wo_entrp": -150.17924752, - "e_0_energy": -150.17924752 - }, - { - "e_fr_energy": -140.80814163, - "e_wo_entrp": -140.80814163, - "e_0_energy": -140.80814163 - }, - { - "e_fr_energy": -142.05991831, - "e_wo_entrp": -142.05991831, - "e_0_energy": -142.05991831 - }, - { - "e_fr_energy": -142.04670045, - "e_wo_entrp": -142.04670045, - "e_0_energy": -142.04670045 - }, - { - "e_fr_energy": -142.01986791, - "e_wo_entrp": -142.01986791, - "e_0_energy": -142.01986791 - }, - { - "e_fr_energy": -142.04970936, - "e_wo_entrp": -142.04970936, - "e_0_energy": -142.04970936 - }, - { - "e_fr_energy": -142.0528434, - "e_wo_entrp": -142.0528434, - "e_0_energy": -142.0528434 - }, - { - "e_fr_energy": -142.05402937, - "e_wo_entrp": -142.05402937, - "e_0_energy": -142.05402937 - }, - { - "e_fr_energy": -142.05522623, - "e_wo_entrp": -142.05522623, - "e_0_energy": -142.05522623 - }, - { - "e_fr_energy": -142.05575347, - "e_wo_entrp": -142.05575347, - "e_0_energy": -142.05575347 - }, - { - "e_fr_energy": -142.05599017, - "e_wo_entrp": -142.05599017, - "e_0_energy": -142.05599017 - }, - { - "e_fr_energy": -142.05609471, - "e_wo_entrp": -142.05609471, - "e_0_energy": -142.05609471 - }, - { - "e_fr_energy": -142.05614714, - "e_wo_entrp": -142.05614714, - "e_0_energy": -142.05614714 - }, - { - "e_fr_energy": -142.05617727, - "e_wo_entrp": -142.05617727, - "e_0_energy": -142.05617727 - }, - { - "e_fr_energy": -142.05619482, - "e_wo_entrp": -142.05619482, - "e_0_energy": -142.05619482 - }, - { - "e_fr_energy": -142.05620488, - "e_wo_entrp": -142.05620488, - "e_0_energy": -142.05620488 - }, - { - "e_fr_energy": -142.0562111, - "e_wo_entrp": -142.0562111, - "e_0_energy": -142.0562111 - }, - { - "e_fr_energy": -142.056214, - "e_wo_entrp": -142.056214, - "e_0_energy": -142.056214 - }, - { - "e_fr_energy": -142.05621609, - "e_wo_entrp": -142.05621609, - "e_0_energy": -142.05621609 - }, - { - "alphaZ": 1091.31295542, - "ewald": -13514.5429809, - "hartreedc": -4984.42420925, - "XCdc": 850.28992248, - "pawpsdc": 12958.34006333, - "pawaedc": -13446.18024445, - "eentropy": 0.0, - "bandstr": -1867.32130613, - "atom": 18770.46958238, - "e_fr_energy": -142.05621711, - "e_wo_entrp": -142.05621711, - "e_0_energy": -142.05621711 - } - ] - }, - { - "e_fr_energy": -142.11859671, - "electronic_steps": [ - { - "alphaZ": 1055.60179599, - "ewald": -13344.54097585, - "hartreedc": -4948.93906994, - "XCdc": 841.06930239, - "pawpsdc": 12958.34150216, - "pawaedc": -13446.18060535, - "eentropy": 0.0, - "bandstr": -2029.7731917, - "atom": 18770.46958238, - "e_fr_energy": -143.95165992, - "e_wo_entrp": -143.95165992, - "e_0_energy": -143.95165992 - }, - { - "e_fr_energy": -143.19094566, - "e_wo_entrp": -143.19094566, - "e_0_energy": -143.19094566 - }, - { - "e_fr_energy": -142.2819002, - "e_wo_entrp": -142.2819002, - "e_0_energy": -142.2819002 - }, - { - "e_fr_energy": -142.13624316, - "e_wo_entrp": -142.13624316, - "e_0_energy": -142.13624316 - }, - { - "e_fr_energy": -142.11581473, - "e_wo_entrp": -142.11581473, - "e_0_energy": -142.11581473 - }, - { - "e_fr_energy": -142.11744837, - "e_wo_entrp": -142.11744837, - "e_0_energy": -142.11744837 - }, - { - "e_fr_energy": -142.11823595, - "e_wo_entrp": -142.11823595, - "e_0_energy": -142.11823595 - }, - { - "e_fr_energy": -142.11842249, - "e_wo_entrp": -142.11842249, - "e_0_energy": -142.11842249 - }, - { - "e_fr_energy": -142.11853617, - "e_wo_entrp": -142.11853617, - "e_0_energy": -142.11853617 - }, - { - "e_fr_energy": -142.11856611, - "e_wo_entrp": -142.11856611, - "e_0_energy": -142.11856611 - }, - { - "e_fr_energy": -142.11857892, - "e_wo_entrp": -142.11857892, - "e_0_energy": -142.11857892 - }, - { - "e_fr_energy": -142.11858174, - "e_wo_entrp": -142.11858174, - "e_0_energy": -142.11858174 - }, - { - "e_fr_energy": -142.11859044, - "e_wo_entrp": -142.11859044, - "e_0_energy": -142.11859044 - }, - { - "e_fr_energy": -142.1185941, - "e_wo_entrp": -142.1185941, - "e_0_energy": -142.1185941 - }, - { - "e_fr_energy": -142.11859553, - "e_wo_entrp": -142.11859553, - "e_0_energy": -142.11859553 - }, - { - "alphaZ": 1055.60179599, - "ewald": -13344.54097585, - "hartreedc": -5075.5957797, - "XCdc": 848.48498388, - "pawpsdc": 12893.6377139, - "pawaedc": -13381.21188455, - "eentropy": 0.0, - "bandstr": -1908.96403276, - "atom": 18770.46958238, - "e_fr_energy": -142.11859671, - "e_wo_entrp": -142.11859671, - "e_0_energy": -142.11859671 - } - ] - }, - { - "e_fr_energy": -142.13492106, - "electronic_steps": [ - { - "alphaZ": 1066.33841571, - "ewald": -13369.02395502, - "hartreedc": -5111.76861267, - "XCdc": 851.40763853, - "pawpsdc": 12893.62685177, - "pawaedc": -13381.20614379, - "eentropy": 0.0, - "bandstr": -1862.12239864, - "atom": 18770.46958238, - "e_fr_energy": -142.27862171, - "e_wo_entrp": -142.27862171, - "e_0_energy": -142.27862171 - }, - { - "e_fr_energy": -142.19567529, - "e_wo_entrp": -142.19567529, - "e_0_energy": -142.19567529 - }, - { - "e_fr_energy": -142.157843, - "e_wo_entrp": -142.157843, - "e_0_energy": -142.157843 - }, - { - "e_fr_energy": -142.13647155, - "e_wo_entrp": -142.13647155, - "e_0_energy": -142.13647155 - }, - { - "e_fr_energy": -142.13465754, - "e_wo_entrp": -142.13465754, - "e_0_energy": -142.13465754 - }, - { - "e_fr_energy": -142.13476908, - "e_wo_entrp": -142.13476908, - "e_0_energy": -142.13476908 - }, - { - "e_fr_energy": -142.13483298, - "e_wo_entrp": -142.13483298, - "e_0_energy": -142.13483298 - }, - { - "e_fr_energy": -142.13490236, - "e_wo_entrp": -142.13490236, - "e_0_energy": -142.13490236 - }, - { - "e_fr_energy": -142.1349103, - "e_wo_entrp": -142.1349103, - "e_0_energy": -142.1349103 - }, - { - "e_fr_energy": -142.13491561, - "e_wo_entrp": -142.13491561, - "e_0_energy": -142.13491561 - }, - { - "e_fr_energy": -142.13491936, - "e_wo_entrp": -142.13491936, - "e_0_energy": -142.13491936 - }, - { - "alphaZ": 1066.33841571, - "ewald": -13369.02395502, - "hartreedc": -5075.16390508, - "XCdc": 849.15952915, - "pawpsdc": 12923.07091898, - "pawaedc": -13411.06236612, - "eentropy": 0.0, - "bandstr": -1895.92314109, - "atom": 18770.46958238, - "e_fr_energy": -142.13492106, - "e_wo_entrp": -142.13492106, - "e_0_energy": -142.13492106 - } - ] - }, - { - "e_fr_energy": -142.13624156, - "electronic_steps": [ - { - "alphaZ": 1063.83167854, - "ewald": -13357.71492389, - "hartreedc": -5071.88568584, - "XCdc": 848.4992362, - "pawpsdc": 12923.09579567, - "pawaedc": -13411.07044766, - "eentropy": 0.0, - "bandstr": -1907.37042154, - "atom": 18770.46958238, - "e_fr_energy": -142.14518613, - "e_wo_entrp": -142.14518613, - "e_0_energy": -142.14518613 - }, - { - "e_fr_energy": -142.14038883, - "e_wo_entrp": -142.14038883, - "e_0_energy": -142.14038883 - }, - { - "e_fr_energy": -142.13744118, - "e_wo_entrp": -142.13744118, - "e_0_energy": -142.13744118 - }, - { - "e_fr_energy": -142.13635941, - "e_wo_entrp": -142.13635941, - "e_0_energy": -142.13635941 - }, - { - "e_fr_energy": -142.13624624, - "e_wo_entrp": -142.13624624, - "e_0_energy": -142.13624624 - }, - { - "e_fr_energy": -142.13624707, - "e_wo_entrp": -142.13624707, - "e_0_energy": -142.13624707 - }, - { - "e_fr_energy": -142.13624496, - "e_wo_entrp": -142.13624496, - "e_0_energy": -142.13624496 - }, - { - "e_fr_energy": -142.13624004, - "e_wo_entrp": -142.13624004, - "e_0_energy": -142.13624004 - }, - { - "alphaZ": 1063.83167854, - "ewald": -13357.71492389, - "hartreedc": -5080.9898164, - "XCdc": 849.02829176, - "pawpsdc": 12918.11605196, - "pawaedc": -13406.03468285, - "eentropy": 0.0, - "bandstr": -1898.84242306, - "atom": 18770.46958238, - "e_fr_energy": -142.13624156, - "e_wo_entrp": -142.13624156, - "e_0_energy": -142.13624156 - } - ] - }, - { - "e_fr_energy": -142.13658114, - "electronic_steps": [ - { - "alphaZ": 1063.40543948, - "ewald": -13353.74811329, - "hartreedc": -5082.280932, - "XCdc": 848.9205413, - "pawpsdc": 12918.12258229, - "pawaedc": -13406.04773725, - "eentropy": 0.0, - "bandstr": -1900.97801953, - "atom": 18770.46958238, - "e_fr_energy": -142.13665663, - "e_wo_entrp": -142.13665663, - "e_0_energy": -142.13665663 - }, - { - "e_fr_energy": -142.13683312, - "e_wo_entrp": -142.13683312, - "e_0_energy": -142.13683312 - }, - { - "e_fr_energy": -142.13669125, - "e_wo_entrp": -142.13669125, - "e_0_energy": -142.13669125 - }, - { - "e_fr_energy": -142.13659518, - "e_wo_entrp": -142.13659518, - "e_0_energy": -142.13659518 - }, - { - "e_fr_energy": -142.13658185, - "e_wo_entrp": -142.13658185, - "e_0_energy": -142.13658185 - }, - { - "alphaZ": 1063.40543948, - "ewald": -13353.74811329, - "hartreedc": -5084.06303348, - "XCdc": 849.01260663, - "pawpsdc": 12917.93798192, - "pawaedc": -13405.89701516, - "eentropy": 0.0, - "bandstr": -1899.25402962, - "atom": 18770.46958238, - "e_fr_energy": -142.13658114, - "e_wo_entrp": -142.13658114, - "e_0_energy": -142.13658114 - } - ] - }, - { - "e_fr_energy": -142.13668119, - "electronic_steps": [ - { - "alphaZ": 1063.52562853, - "ewald": -13354.08273733, - "hartreedc": -5084.4127163, - "XCdc": 849.04416035, - "pawpsdc": 12917.90018049, - "pawaedc": -13405.86179927, - "eentropy": 0.0, - "bandstr": -1898.71889844, - "atom": 18770.46958238, - "e_fr_energy": -142.13659958, - "e_wo_entrp": -142.13659958, - "e_0_energy": -142.13659958 - }, - { - "e_fr_energy": -142.13670113, - "e_wo_entrp": -142.13670113, - "e_0_energy": -142.13670113 - }, - { - "e_fr_energy": -142.13668799, - "e_wo_entrp": -142.13668799, - "e_0_energy": -142.13668799 - }, - { - "e_fr_energy": -142.13668246, - "e_wo_entrp": -142.13668246, - "e_0_energy": -142.13668246 - }, - { - "alphaZ": 1063.52562853, - "ewald": -13354.08273733, - "hartreedc": -5083.98580014, - "XCdc": 849.01668736, - "pawpsdc": 12917.95755068, - "pawaedc": -13405.93673144, - "eentropy": 0.0, - "bandstr": -1899.10086123, - "atom": 18770.46958238, - "e_fr_energy": -142.13668119, - "e_wo_entrp": -142.13668119, - "e_0_energy": -142.13668119 - } - ] - }, - { - "e_fr_energy": -142.13677045, - "electronic_steps": [ - { - "alphaZ": 1063.61178177, - "ewald": -13354.53044227, - "hartreedc": -5084.05744483, - "XCdc": 849.038342, - "pawpsdc": 12917.98415684, - "pawaedc": -13405.96664258, - "eentropy": 0.0, - "bandstr": -1898.68596958, - "atom": 18770.46958238, - "e_fr_energy": -142.13663627, - "e_wo_entrp": -142.13663627, - "e_0_energy": -142.13663627 - }, - { - "e_fr_energy": -142.13678819, - "e_wo_entrp": -142.13678819, - "e_0_energy": -142.13678819 - }, - { - "e_fr_energy": -142.13677425, - "e_wo_entrp": -142.13677425, - "e_0_energy": -142.13677425 - }, - { - "e_fr_energy": -142.13677179, - "e_wo_entrp": -142.13677179, - "e_0_energy": -142.13677179 - }, - { - "alphaZ": 1063.61178177, - "ewald": -13354.53044227, - "hartreedc": -5083.71469885, - "XCdc": 849.01807361, - "pawpsdc": 12917.98490154, - "pawaedc": -13405.97138321, - "eentropy": 0.0, - "bandstr": -1899.00458544, - "atom": 18770.46958238, - "e_fr_energy": -142.13677045, - "e_wo_entrp": -142.13677045, - "e_0_energy": -142.13677045 - } - ] - }, - { - "e_fr_energy": -142.13683423, - "electronic_steps": [ - { - "alphaZ": 1063.83404838, - "ewald": -13355.46288759, - "hartreedc": -5084.10733908, - "XCdc": 849.07648089, - "pawpsdc": 12917.9957854, - "pawaedc": -13405.98289653, - "eentropy": 0.0, - "bandstr": -1897.95928569, - "atom": 18770.46958238, - "e_fr_energy": -142.13651184, - "e_wo_entrp": -142.13651184, - "e_0_energy": -142.13651184 - }, - { - "e_fr_energy": -142.13689019, - "e_wo_entrp": -142.13689019, - "e_0_energy": -142.13689019 - }, - { - "e_fr_energy": -142.13685413, - "e_wo_entrp": -142.13685413, - "e_0_energy": -142.13685413 - }, - { - "e_fr_energy": -142.13683782, - "e_wo_entrp": -142.13683782, - "e_0_energy": -142.13683782 - }, - { - "e_fr_energy": -142.13683328, - "e_wo_entrp": -142.13683328, - "e_0_energy": -142.13683328 - }, - { - "alphaZ": 1063.83404838, - "ewald": -13355.46288759, - "hartreedc": -5083.25048933, - "XCdc": 849.02607305, - "pawpsdc": 12918.23187288, - "pawaedc": -13406.22633402, - "eentropy": 0.0, - "bandstr": -1898.75869998, - "atom": 18770.46958238, - "e_fr_energy": -142.13683423, - "e_wo_entrp": -142.13683423, - "e_0_energy": -142.13683423 - } - ] - }, - { - "e_fr_energy": -142.13684, - "electronic_steps": [ - { - "alphaZ": 1063.79104206, - "ewald": -13355.23335967, - "hartreedc": -5083.21898891, - "XCdc": 849.01443504, - "pawpsdc": 12918.24406008, - "pawaedc": -13406.23783345, - "eentropy": 0.0, - "bandstr": -1898.96577392, - "atom": 18770.46958238, - "e_fr_energy": -142.13683638, - "e_wo_entrp": -142.13683638, - "e_0_energy": -142.13683638 - }, - { - "e_fr_energy": -142.13684097, - "e_wo_entrp": -142.13684097, - "e_0_energy": -142.13684097 - }, - { - "alphaZ": 1063.79104206, - "ewald": -13355.23335967, - "hartreedc": -5083.35534742, - "XCdc": 849.02265382, - "pawpsdc": 12918.29128031, - "pawaedc": -13406.28973031, - "eentropy": 0.0, - "bandstr": -1898.83296117, - "atom": 18770.46958238, - "e_fr_energy": -142.13684, - "e_wo_entrp": -142.13684, - "e_0_energy": -142.13684 - } - ] - }, - { - "e_fr_energy": -142.13683627, - "electronic_steps": [ - { - "alphaZ": 1063.84680124, - "ewald": -13355.58847847, - "hartreedc": -5083.36307515, - "XCdc": 849.03846011, - "pawpsdc": 12918.27361968, - "pawaedc": -13406.26712487, - "eentropy": 0.0, - "bandstr": -1898.54662149, - "atom": 18770.46958238, - "e_fr_energy": -142.13683657, - "e_wo_entrp": -142.13683657, - "e_0_energy": -142.13683657 - }, - { - "e_fr_energy": -142.13683862, - "e_wo_entrp": -142.13683862, - "e_0_energy": -142.13683862 - }, - { - "e_fr_energy": -142.1368366, - "e_wo_entrp": -142.1368366, - "e_0_energy": -142.1368366 - }, - { - "alphaZ": 1063.84680124, - "ewald": -13355.58847847, - "hartreedc": -5083.1621248, - "XCdc": 849.02704305, - "pawpsdc": 12918.18722202, - "pawaedc": -13406.17243031, - "eentropy": 0.0, - "bandstr": -1898.74445139, - "atom": 18770.46958238, - "e_fr_energy": -142.13683627, - "e_wo_entrp": -142.13683627, - "e_0_energy": -142.13683627 - } - ] - } - ] - } - } - ], - "input": { - "parameters": { - "SYSTEM": "Rubyvaspy :: o ca mn zn", - "LCOMPAT": false, - "PREC": "accura", - "ENMAX": 520.0, - "ENAUG": 605.392, - "EDIFF": 2e-06, - "IALGO": 68, - "IWAVPR": 11, - "NBANDS": 124, - "NELECT": 182.0, - "ISMEAR": -5, - "SIGMA": 0.05, - "LREAL": true, - "ROPT": [ - -0.00025, - -0.00025, - -0.00025, - -0.00025 - ], - "LMAXPAW": -100, - "LMAXMIX": 2, - "ISTART": 0, - "ICHARG": 1, - "INIWAV": 1, - "ISPIN": 2, - "LNONCOLLINEAR": false, - "MAGMOM": [ - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 5.0, - 5.0, - 5.0, - 5.0 - ], - "NUPDOWN": -1.0, - "LSORBIT": false, - "SAXIS": [ - 0.0, - 0.0, - 1.0 - ], - "LSPIRAL": false, - "QSPIRAL": [ - 0.0, - 0.0, - 0.0 - ], - "LZEROZ": false, - "LASPH": false, - "LMETAGGA": false, - "NELM": 100, - "NELMDL": 0, - "NELMIN": 3, - "ENINI": 520.0, - "LDIAG": true, - "WEIMIN": 0.001, - "EBREAK": 0.0, - "DEPER": 0.3, - "NRMM": 4, - "TIME": 0.4, - "AMIX": 0.4, - "BMIX": 1.0, - "AMIN": 0.1, - "AMIX_MAG": 1.6, - "BMIX_MAG": 1.0, - "IMIX": 4, - "MAXMIX": -45, - "WC": 100.0, - "INIMIX": 1, - "MIXPRE": 1, - "MREMOVE": 5, - "LDIPOL": false, - "LMONO": false, - "IDIPOL": 0, - "EPSILON": 1.0, - "DIPOL": [ - -100.0, - -100.0, - -100.0 - ], - "EFIELD": 0.0, - "NGX": 50, - "NGY": 50, - "NGZ": 48, - "NGXF": 100, - "NGYF": 100, - "NGZF": 96, - "ADDGRID": false, - "NSW": 200, - "IBRION": 1, - "ISIF": 3, - "PSTRESS": 0.0, - "EDIFFG": 2e-05, - "NFREE": 0, - "POTIM": 0.5, - "SMASS": -3.0, - "TEBEG": 0.0001, - "TEEND": 0.0001, - "NBLOCK": 1, - "KBLOCK": 200, - "NPACO": 256, - "APACO": 16.0, - "ISYM": 2, - "SYMPREC": 1e-05, - "LORBIT": false, - "RWIGS": [ - -1.0, - -1.0, - -1.0, - -1.0 - ], - "NEDOS": 301, - "EMIN": 10.0, - "EMAX": -10.0, - "EFERMI": 0.0, - "NWRITE": 2, - "LWAVE": true, - "LCHARG": true, - "LPARD": false, - "LVTOT": false, - "LELF": false, - "LOPTICS": false, - "STM": [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0 - ], - "NPAR": 1, - "NSIM": 4, - "NBLK": 32, - "LPLANE": true, - "LSCALAPACK": false, - "LSCAAWARE": false, - "LSCALU": false, - "LASYNC": false, - "IDIOT": 3, - "LMUSIC": false, - "POMASS": [ - 16.0, - 40.078, - 54.938, - 65.39 - ], - "LCORR": true, - "LREAL_COMPAT": false, - "GGA_COMPAT": true, - "LBERRY": false, - "ICORELEVEL": 0, - "LDAU": true, - "LDAUTYPE": [ - 2 - ], - "LDAUL": [ - 0 - ], - "LDAUU": [ - 0.0 - ], - "LDAUJ": [ - 0.0 - ], - "LDAUPRINT": 0, - "I_CONSTRAINED_M": 0, - "GGA": "--", - "VOSKOWN": 0, - "LHFCALC": false, - "LHFONE": false, - "LRHFCALC": false, - "LTHOMAS": false, - "LMODELHF": false, - "ENCUTFOCK": 0.0, - "ENCUT4O": -1.0, - "EXXOEP": 0, - "FOURORBIT": 0, - "AEXX": 0.0, - "HFALPHA": 0.0, - "ALDAX": 1.0, - "AGGAX": 1.0, - "ALDAC": 1.0, - "AGGAC": 1.0, - "NKREDX": 1, - "NKREDY": 1, - "NKREDZ": 1, - "SHIFTRED": false, - "ODDONLY": false, - "EVENONLY": false, - "LMAXFOCK": 0, - "NMAXFOCKAE": 0, - "HFSCREEN": 0.0, - "HFSCREENC": 0.0, - "MODEL_GW": 0, - "MODEL_EPS0": 7.15436898, - "MODEL_ALPHA": 1.0, - "LEPSILON": false, - "LRPA": false, - "LNABLA": false, - "LVEL": false, - "KINTER": 0, - "CSHIFT": 0.1, - "OMEGAMAX": -1.0, - "ORBITALMAG": false, - "LMAGBLOCH": false, - "LCHIMAG": false, - "LGAUGE": true, - "MAGATOM": 0, - "MAGDIPOL": [ - 0.0, - 0.0, - 0.0 - ], - "AVECCONST": [ - 0.0, - 0.0, - 0.0 - ], - "LTCTE": false, - "LTETE": false, - "L2ORDER": false, - "LGWLF": false, - "ENCUTGW": 346.66666667, - "ENCUTGWSOFT": -2.0, - "ENCUTLF": -1.0, - "LMAXMP2": -1, - "SCISSOR": 0.0, - "NOMEGA": 0, - "NOMEGAR": 0, - "NBANDSGW": -1, - "NBANDSLF": -1, - "DIM": 3, - "ANTIRES": 0, - "LUSEW": false, - "OMEGATL": -200.0, - "OMEGAGRID": 0, - "SELFENERGY": false, - "LSPECTRAL": false, - "ODDONLYGW": false, - "EVENONLYGW": false, - "NKREDLFX": 1, - "NKREDLFY": 1, - "NKREDLFZ": 1, - "MAXMEM": 1024, - "TELESCOPE": 0 - } - }, - "last_updated": "2019-11-16T01:45:57.862Z", - "orig_inputs": { - "incar": { - "ALGO": "Fast", - "EDIFF": 2e-06, - "ENCUT": 520, - "IBRION": 1, - "ICHARG": 1, - "ISIF": 3, - "ISMEAR": -5, - "ISPIN": 2, - "LDAU": true, - "LDAUJ": [ - 0, - 0, - 0, - 0 - ], - "LDAUL": [ - 0, - 2, - 0, - 0 - ], - "LDAUTYPE": 2, - "LDAUU": [ - 0, - 3.9, - 0, - 0 - ], - "LREAL": "Auto", - "LWAVE": true, - "MAGMOM": [ - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 0.6, - 5.0, - 5.0, - 5.0, - 5.0 - ], - "NELM": 100, - "NELMIN": 3, - "NPAR": 1, - "NSW": 200, - "PREC": "Accurate", - "SIGMA": 0.05, - "SYSTEM": "Rubyvaspy :: o ca mn zn", - "@module": "pymatgen.io.vasp.inputs", - "@class": "Incar" - }, - "poscar": { - "@module": "pymatgen.io.vasp.inputs", - "@class": "Poscar", - "structure": { - "@module": "pymatgen.core.structure", - "@class": "Structure", - "charge": null, - "lattice": { - "matrix": [ - [ - 6.40144538602047, - 0.003783884455619, - -0.214385955380613 - ], - [ - -0.221812522612234, - 6.39760240654963, - -0.214385955380659 - ], - [ - 0.0036528051373083, - 0.0037838844550362, - 6.40503325715211 - ] - ], - "a": 6.40503541643985, - "b": 6.40503541640026, - "c": 6.40503541645099, - "alpha": 91.8854360382053, - "beta": 91.8854360381928, - "gamma": 91.8854360376047, - "volume": 262.326862682586 - }, - "sites": [ - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.213473485513802, - 0.418069398356665, - 0.546969632895966 - ], - "xyz": [ - 1.27580380448856, - 2.67751921792617, - 3.36796476482853 - ], - "label": "O", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.786526514486198, - 0.581930601643335, - 0.453030367104034 - ], - "xyz": [ - 4.90748186405699, - 3.72765095753412, - 2.60829658156231 - ], - "label": "O", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.581930601643335, - 0.453030367104034, - 0.786526514486198 - ], - "xyz": [ - 3.6275821844193, - 2.90348625043428, - 4.81584738684946 - ], - "label": "O", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.453030367104034, - 0.786526514486198, - 0.581930601643335 - ], - "xyz": [ - 2.72771340203693, - 5.03580009461347, - 3.46154127057173 - ], - "label": "O", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.0469696328959659, - 0.918069398356665, - 0.713473485513802 - ], - "xyz": [ - 0.0996404302155866, - 5.87632042120089, - 4.36293058811742 - ], - "label": "O", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.918069398356665, - 0.713473485513802, - 0.0469696328959659 - ], - "xyz": [ - 5.71888533143444, - 4.56817128412185, - -0.0489378191281562 - ], - "label": "O", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.286526514486198, - 0.953030367104034, - 0.0819306016433352 - ], - "xyz": [ - 1.62308904079937, - 6.09850356925388, - 0.259024641995664 - ], - "label": "O", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.0819306016433352, - 0.286526514486198, - 0.953030367104034 - ], - "xyz": [ - 0.464400337111104, - 1.83699889133844, - 6.02519916551899 - ], - "label": "O", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.953030367104034, - 0.0819306016433352, - 0.286526514486198 - ], - "xyz": [ - 6.08364523832996, - 0.528849754259398, - 1.61333075827342 - ], - "label": "O", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.546969632895966, - 0.213473485513802, - 0.418069398356665 - ], - "xyz": [ - 3.45557226650862, - 1.36937008084682, - 2.51472007581911 - ], - "label": "O", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.418069398356665, - 0.546969632895966, - 0.213473485513802 - ], - "xyz": [ - 2.55570348412625, - 3.50168392502601, - 1.16041395954138 - ], - "label": "O", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.713473485513802, - 0.0469696328959659, - 0.918069398356665 - ], - "xyz": [ - 4.56019662774617, - 0.306666606206402, - 5.71723670439517 - ], - "label": "O", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "Ca", - "occu": 1 - } - ], - "abc": [ - 0.612045228021994, - 0.887954771978006, - 0.25 - ], - "xyz": [ - 3.72192781430356, - 5.68404346565192, - 1.27967938121707 - ], - "label": "Ca", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "Ca", - "occu": 1 - } - ], - "abc": [ - 0.112045228021994, - 0.75, - 0.387954771978006 - ], - "xyz": [ - 0.552309139171957, - 4.80009374713981, - 2.30005282699916 - ], - "label": "Ca", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "Ca", - "occu": 1 - } - ], - "abc": [ - 0.75, - 0.387954771978006, - 0.112045228021994 - ], - "xyz": [ - 4.71544009226799, - 2.48524226237719, - 0.473691890815615 - ], - "label": "Ca", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "Ca", - "occu": 1 - } - ], - "abc": [ - 0.387954771978006, - 0.112045228021994, - 0.75 - ], - "xyz": [ - 2.46135785424199, - 0.721126709808361, - 4.69658196517377 - ], - "label": "Ca", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "Ca", - "occu": 1 - } - ], - "abc": [ - 0.887954771978006, - 0.25, - 0.612045228021994 - ], - "xyz": [ - 5.63097652937359, - 1.60507642832048, - 3.67620851939168 - ], - "label": "Ca", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "Ca", - "occu": 1 - } - ], - "abc": [ - 0.25, - 0.612045228021994, - 0.887954771978006 - ], - "xyz": [ - 1.46784557627756, - 3.9199279130831, - 5.50256945557522 - ], - "label": "Ca", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "Mn", - "occu": 1 - } - ], - "abc": [ - 0.5, - 0.5, - 0.5 - ], - "xyz": [ - 3.09164283427277, - 3.20258508773014, - 2.98813067319542 - ], - "label": "Mn", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "Mn", - "occu": 1 - } - ], - "abc": [ - 0.0, - 0.0, - 0.0 - ], - "xyz": [ - 0.0, - 0.0, - 0.0 - ], - "label": "Mn", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "Zn", - "occu": 1 - } - ], - "abc": [ - 0.75, - 0.75, - 0.75 - ], - "xyz": [ - 4.63746425140916, - 4.80387763159521, - 4.48219600979313 - ], - "label": "Zn", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - }, - { - "species": [ - { - "element": "Zn", - "occu": 1 - } - ], - "abc": [ - 0.25, - 0.25, - 0.25 - ], - "xyz": [ - 1.54582141713639, - 1.60129254386507, - 1.49406533659771 - ], - "label": "Zn", - "properties": { - "velocities": [ - 0.0, - 0.0, - 0.0 - ] - } - } - ] - }, - "true_names": true, - "selective_dynamics": null, - "velocities": [ - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ], - [ - 0.0, - 0.0, - 0.0 - ] - ], - "predictor_corrector": null, - "comment": "Poscar v1.1 :: 1 :: O Ca Mn Zn" - }, - "potcar": { - "functional": "PBE", - "symbols": [ - "O", - "Ca_sv", - "Mn_pv", - "Zn" - ], - "@module": "pymatgen.io.vasp.inputs", - "@class": "Potcar" - }, - "kpoints": { - "comment": "Automatic kpoint scheme", - "nkpoints": 0, - "generation_style": "Monkhorst", - "kpoints": [ - [ - 4, - 4, - 4 - ] - ], - "usershift": [ - 0.0, - 0.0, - 0.0 - ], - "kpts_weights": null, - "coord_type": null, - "labels": null, - "tet_number": 0, - "tet_weight": 0, - "tet_connections": null, - "@module": "pymatgen.io.vasp.inputs", - "@class": "Kpoints" - } - }, - "output": { - "structure": { - "@module": "pymatgen.core.structure", - "@class": "Structure", - "charge": null, - "lattice": { - "matrix": [ - [ - 6.45727803, - -0.00461745, - -0.22440269 - ], - [ - -0.23217625, - 6.4531043, - -0.22440269 - ], - [ - -0.0044575, - -0.00461745, - 6.46117453 - ] - ], - "a": 6.46117771345476, - "b": 6.46117771656389, - "c": 6.46117771751184, - "alpha": 92.029833718888, - "beta": 92.0298337681492, - "gamma": 92.029833735924, - "volume": 269.213520882063 - }, - "sites": [ - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.21535912, - 0.4171493, - 0.54603306 - ], - "xyz": [ - 1.29134761160706, - 2.68839225125045, - 3.38607830891431 - ], - "label": "O", - "properties": {} - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.78464088, - 0.5828507, - 0.45396694 - ], - "xyz": [ - 4.92929666839294, - 3.75547714874955, - 2.62629084108569 - ], - "label": "O", - "properties": {} - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.5828507, - 0.45396694, - 0.78464088 - ], - "xyz": [ - 3.65473114140435, - 2.92318168857577, - 4.83703700159734 - ], - "label": "O", - "properties": {} - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.45396694, - 0.78464088, - 0.5828507 - ], - "xyz": [ - 2.74661771389798, - 5.05858198307197, - 3.48795317096964 - ], - "label": "O", - "properties": {} - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.04603306, - 0.9171493, - 0.71535912 - ], - "xyz": [ - 0.0811192685501468, - 5.91494440125045, - 4.40591941340267 - ], - "label": "O", - "properties": {} - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.9171493, - 0.71535912, - 0.04603306 - ], - "xyz": [ - 5.75599343487003, - 4.61183956692803, - -0.0689116460856879 - ], - "label": "O", - "properties": {} - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.28464088, - 0.95396694, - 0.0828507 - ], - "xyz": [ - 1.61614752711544, - 6.15435128857577, - 0.257365905969635 - ], - "label": "O", - "properties": {} - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.0828507, - 0.28464088, - 0.95396694 - ], - "xyz": [ - 0.464650845129971, - 1.83202983307197, - 6.08128079608569 - ], - "label": "O", - "properties": {} - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.95396694, - 0.0828507, - 0.28464088 - ], - "xyz": [ - 6.13952501144985, - 0.528924998749551, - 1.60644973659733 - ], - "label": "O", - "properties": {} - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.54603306, - 0.21535912, - 0.4171493 - ], - "xyz": [ - 3.47402656610202, - 1.38528741692803, - 2.52441597903036 - ], - "label": "O", - "properties": {} - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.4171493, - 0.54603306, - 0.21535912 - ], - "xyz": [ - 2.56591313859565, - 3.52068771142423, - 1.17533214840267 - ], - "label": "O", - "properties": {} - }, - { - "species": [ - { - "element": "O", - "occu": 1 - } - ], - "abc": [ - 0.71535912, - 0.04603306, - 0.9171493 - ], - "xyz": [ - 4.60449675288456, - 0.289518111424229, - 5.75500324403036 - ], - "label": "O", - "properties": {} - }, - { - "species": [ - { - "element": "Ca", - "occu": 1 - } - ], - "abc": [ - 0.61317969, - 0.88682031, - 0.25 - ], - "xyz": [ - 3.75245875167957, - 5.71875826672874, - 1.2786895975 - ], - "label": "Ca", - "properties": {} - }, - { - "species": [ - { - "element": "Ca", - "occu": 1 - } - ], - "abc": [ - 0.11317969, - 0.75, - 0.38682031 - ], - "xyz": [ - 0.554976286647386, - 4.8375195, - 2.30561369026934 - ], - "label": "Ca", - "properties": {} - }, - { - "species": [ - { - "element": "Ca", - "occu": 1 - } - ], - "abc": [ - 0.75, - 0.38682031, - 0.11317969 - ], - "xyz": [ - 4.75264353503219, - 2.49220611672874, - 0.476168194730662 - ], - "label": "Ca", - "properties": {} - }, - { - "species": [ - { - "element": "Ca", - "occu": 1 - } - ], - "abc": [ - 0.38682031, - 0.11317969, - 0.75 - ], - "xyz": [ - 2.46818552832043, - 0.725111133271257, - 4.7336795525 - ], - "label": "Ca", - "properties": {} - }, - { - "species": [ - { - "element": "Ca", - "occu": 1 - } - ], - "abc": [ - 0.88682031, - 0.25, - 0.61317969 - ], - "xyz": [ - 5.66566799335261, - 1.6063499, - 3.70675545973066 - ], - "label": "Ca", - "properties": {} - }, - { - "species": [ - { - "element": "Ca", - "occu": 1 - } - ], - "abc": [ - 0.25, - 0.61317969, - 0.88682031 - ], - "xyz": [ - 1.46800074496781, - 3.95166328327126, - 5.53620095526934 - ], - "label": "Ca", - "properties": {} - }, - { - "species": [ - { - "element": "Mn", - "occu": 1 - } - ], - "abc": [ - 0.5, - 0.5, - 0.5 - ], - "xyz": [ - 3.11032214, - 3.2219347, - 3.006184575 - ], - "label": "Mn", - "properties": {} - }, - { - "species": [ - { - "element": "Mn", - "occu": 1 - } - ], - "abc": [ - 0.0, - 0.0, - 0.0 - ], - "xyz": [ - 0.0, - 0.0, - 0.0 - ], - "label": "Mn", - "properties": {} - }, - { - "species": [ - { - "element": "Zn", - "occu": 1 - } - ], - "abc": [ - 0.75, - 0.75, - 0.75 - ], - "xyz": [ - 4.66548321, - 4.83290205, - 4.5092768625 - ], - "label": "Zn", - "properties": {} - }, - { - "species": [ - { - "element": "Zn", - "occu": 1 - } - ], - "abc": [ - 0.25, - 0.25, - 0.25 - ], - "xyz": [ - 1.55516107, - 1.61096735, - 1.5030922875 - ], - "label": "Zn", - "properties": {} - } - ] - } - }, - "tags": [ - "tasks_from_old_prod_2019", - "mp_2019", - "prod" - ], - "task_id": "mp-688194" -} diff --git a/test_files/test_task.json.gz b/test_files/test_task.json.gz new file mode 100644 index 0000000000..64945d7f6e Binary files /dev/null and b/test_files/test_task.json.gz differ