OptimadeMaterialsDoc

class emmet.core.optimade.OptimadeMaterialsDoc(**data)

Bases: StructureResourceAttributes, EmmetBaseModel

Optimade Structure resource with a few extra MP specific fields for materials

Thermo calculations are stored as a nested dict, with keys corresponding to the functional used to perform stability calc, i.e., R2SCAN, GGA_GGA+U_R2SCAN, or GGA_GGA+U

Parameters:

  • builder_meta (EmmetMeta | None)

  • immutable_id (str | None)

  • last_modified (datetime | None)

  • elements (list[str] | None)

  • nelements (int | None)

  • elements_ratios (list[float] | None)

  • chemical_formula_descriptive (str | None)

  • chemical_formula_reduced (Annotated[str | None, _PydanticGeneralMetadata(pattern='(^$)|^([A-Z][a-z]?([2-9]|[1-9]\\d+)?)+$')])

  • chemical_formula_hill (Annotated[str | None, _PydanticGeneralMetadata(pattern='(^$)|^([A-Z][a-z]?([2-9]|[1-9]\\d+)?)+$')])

  • chemical_formula_anonymous (Annotated[str | None, _PydanticGeneralMetadata(pattern='(^$)|^([A-Z][a-z]?([2-9]|[1-9]\\d+)?)+$')])

  • dimension_types (Annotated[list[Periodicity] | None, MinLen(min_length=3), MaxLen(max_length=3)])

  • nperiodic_dimensions (int | None)

  • lattice_vectors (Annotated[list[Annotated[list[Annotated[float, BeforeValidator(func=float, json_schema_input_type=PydanticUndefined)] | None], FieldInfo(annotation=NoneType, required=True, metadata=[MinLen(min_length=3), MaxLen(max_length=3)])]] | None, MinLen(min_length=3), MaxLen(max_length=3)])

  • space_group_symmetry_operations_xyz (list[Annotated[str, FieldInfo(annotation=NoneType, required=True, metadata=[_PydanticGeneralMetadata(pattern='^([-+]?[xyz]([-+][xyz])?([-+](1/2|[12]/3|[1-3]/4|[1-5]/6))?|[-+]?(1/2|[12]/3|[1-3]/4|[1-5]/6)([-+][xyz]([-+][xyz])?)?),([-+]?[xyz]([-+][xyz])?([-+](1/2|[12]/3|[1-3]/4|[1-5]/6))?|[-+]?(1/2|[12]/3|[1-3]/4|[1-5]/6)([-+][xyz]([-+][xyz])?)?),([-+]?[xyz]([-+][xyz])?([-+](1/2|[12]/3|[1-3]/4|[1-5]/6))?|[-+]?(1/2|[12]/3|[1-3]/4|[1-5]/6)([-+][xyz]([-+][xyz])?)?)$')])]] | None)

  • space_group_symbol_hall (str | None)

  • space_group_symbol_hermann_mauguin (Annotated[str | None, _PydanticGeneralMetadata(pattern='^(P|I|F|A|B|C|R)(\\s+\\d+|\\s+[a-z]+|\\s+\\d+/[a-z]+|\\s+\\d+/\\d+|\\s+-\\d*|\\s+\\d+/m|\\s+[a-z]+/m)*$')])

  • space_group_symbol_hermann_mauguin_extended (Annotated[str | None, _PydanticGeneralMetadata(pattern='^(P|I|F|A|B|C|R)(\\s+\\d+|\\s+[a-z]+|\\s+\\d+/[a-z]+|\\s+\\d+/\\d+|\\s+-\\d*|\\s+\\d+/m|\\s+[a-z]+/m)*$')])

  • space_group_it_number (Annotated[int | None, Ge(ge=1), Le(le=230)])

  • cartesian_site_positions (list[Annotated[list[Annotated[float, BeforeValidator(func=float, json_schema_input_type=PydanticUndefined)]], FieldInfo(annotation=NoneType, required=True, metadata=[MinLen(min_length=3), MaxLen(max_length=3)])]] | None)

  • nsites (int | None)

  • species (list[Species] | None)

  • species_at_sites (list[str] | None)

  • assemblies (list[Assembly] | None)

  • structure_features (list[StructureFeatures])

  • material_id (Annotated[AlphaID | MPID, BeforeValidator(func=functools.partial(<function _fault_tolerant_id_serde at 0x7f75d76d4cc0>, padlen=8), json_schema_input_type=PydanticUndefined), PlainSerializer(func=functools.partial(<function _fault_tolerant_id_serde at 0x7f75d76d4cc0>, serialize=True, padlen=8), return_type=PydanticUndefined, when_used=always)] | None)

  • chemical_system (str)

  • stability (dict[str, TypedStabilityDict])

  • extra_data (Any)

model_config: ClassVar[ConfigDict] = {'extra': 'allow'}

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