pymatgen.symmetry.structure module

This module implements symmetry-related structure forms.

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

Bases: pymatgen.core.structure.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

copy()[source]
Returns

Copy of structure.

find_equivalent_sites(site)[source]

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])