pymatgen.symmetry.structure module

This module implements symmetry-related structure forms.

class SymmetrizedStructure(structure: Structure, spacegroup, equivalent_positions: Sequence[int], wyckoff_letters: Sequence[str])

Bases: Structure

This class represents a symmetrized structure, i.e. a structure where the spacegroup and symmetry operations are defined. This class is typically not called but instead is typically obtained by calling pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetrized_structure.

Parameters:

• structure (Structure) – Original structure

• spacegroup (SpacegroupOperations) – An input SpacegroupOperations from SpacegroupAnalyzer.

• equivalent_positions – Equivalent positions from SpacegroupAnalyzer.

• wyckoff_letters – Wyckoff letters

as_dict()

Returns:

MSONable dict

copy()

Returns:

Copy of structure.

find_equivalent_sites(site) → list[pymatgen.core.sites.PeriodicSite]

Finds all symmetrically equivalent sites for a particular site

Parameters:

site (PeriodicSite) – A site in the structure

Returns:

List of all symmetrically equivalent sites.

Return type:

([PeriodicSite])

classmethod from_dict(d)

Parameters:

d – Dict representation

Returns:

SymmetrizedStructure