httk.atomistic.models.bareprotostructure.bareprotostructure

The immutable assigned-species Wyckoff-only classification value.

Classes

BareProtostructure

Store only standard-setting Wyckoff occupations, without geometrical refinement.

Module Contents

class httk.atomistic.models.bareprotostructure.bareprotostructure.BareProtostructure(spacegroup, occupations)

Bases: httk.atomistic.models.bareprotostructure.backend.BareProtostructureBackend

Store only standard-setting Wyckoff occupations, without geometrical refinement.

Parameters:

• spacegroup (httk.atomistic.symmetry.spacegroup.Spacegroup | int) – The standard-setting space group or its IT number.

• occupations (collections.abc.Sequence[httk.atomistic.models.protostructure.occupation.WyckoffOccupation | tuple[str, Any]]) – Occupied Wyckoff positions and their assigned species.

kind: ClassVar[str] = 'bare_protostructure'

property spacegroup: httk.atomistic.symmetry.spacegroup.Spacegroup

Return the standard-setting space group.

property occupations: tuple[httk.atomistic.models.protostructure.occupation.WyckoffOccupation, ...]

Return the canonical occupied Wyckoff positions.