GrainBoundaryDoc

class emmet.core.grain_boundary.GrainBoundaryDoc(**data)

Bases: BaseModel

Grain boundary energies, work of separation…

Parameters:

  • material_id (str | None)

  • sigma (int | None)

  • type (GBTypeEnum | None)

  • rotation_axis (list[int] | None)

  • gb_plane (list[int] | None)

  • rotation_angle (float | None)

  • gb_energy (float | None)

  • initial_structure (Annotated[GrainBoundaryTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.grain_boundary_adapter.pop_empty_gb_keys, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.grain_boundary_adapter.<lambda>, return_type=~emmet.core.types.pymatgen_types.grain_boundary_adapter.TypedGrainBoundaryDict, when_used=always)] | None)

  • final_structure (Annotated[GrainBoundaryTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.grain_boundary_adapter.pop_empty_gb_keys, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.grain_boundary_adapter.<lambda>, return_type=~emmet.core.types.pymatgen_types.grain_boundary_adapter.TypedGrainBoundaryDict, when_used=always)] | None)

  • pretty_formula (str | None)

  • w_sep (float | None)

  • cif (str | None)

  • chemsys (str | None)

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

model_config: ClassVar[ConfigDict] = {}

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