httk.atomistic.models.bareprototype.bareprototype

The immutable anonymous Wyckoff-only prototype value.

Classes

BarePrototype

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

Module Contents

class httk.atomistic.models.bareprototype.bareprototype.BarePrototype(spacegroup, occupations)

Bases: httk.atomistic.models.bareprototype.backend.BarePrototypeBackend

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.prototype.occupation.PrototypeOccupation | tuple[str, str]]) – Occupied Wyckoff positions and their anonymous labels.

kind: ClassVar[str] = 'bare_prototype'

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

Return the standard-setting space group.

property occupations: tuple[httk.atomistic.models.prototype.occupation.PrototypeOccupation, ...]

Return canonical anonymous Wyckoff occupations.