ThermalDisplacement

class emmet.core.phonon.ThermalDisplacement(**data)

Bases: BaseModel

Definition of a Document for the generalized density of states and mean square displacements related to phonon oscillations.

Parameters:

• material_id (str)

• last_updated (Annotated[datetime, FieldInfo(annotation=NoneType, required=False, default_factory=utcnow), BeforeValidator(func=~emmet.core.utils.convert_datetime, json_schema_input_type=PydanticUndefined)])

• created_at (Annotated[datetime, FieldInfo(annotation=NoneType, required=False, default_factory=utcnow), BeforeValidator(func=~emmet.core.utils.convert_datetime, json_schema_input_type=PydanticUndefined)])

• nsites (int)

• nomega (int)

• ntemp (int)

• temperatures (list[float])

• frequencies (list[float])

• gdos_aijw (list[list[list[list[float]]]])

• amu (dict[str, float])

• structure (Annotated[StructureTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.structure_adapter.pop_empty_structure_keys, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.structure_adapter.<lambda>, return_type=~emmet.core.types.pymatgen_types.structure_adapter.TypedStructureDict, when_used=always)])

• ucif_t (list[list[list[list[float]]]])

• ucif_string_t300k (str)

model_config: ClassVar[ConfigDict] = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].