pymatgen.symmetry.structure module
This module implements symmetry-related structure forms.
- class SymmetrizedStructure(structure: Structure, spacegroup: SpacegroupOperations, equivalent_positions: Sequence[int], wyckoff_letters: Sequence[str])[source]
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 (list[int]) – Equivalent positions from SpacegroupAnalyzer.
wyckoff_letters (list[str]) – Wyckoff letters.
- find_equivalent_sites(site: PeriodicSite) list[pymatgen.core.sites.PeriodicSite] [source]
Finds all symmetrically equivalent sites for a particular site.
- Parameters:
site (PeriodicSite) – A site in the structure
- Raises:
ValueError – if site is not in the structure.
- Returns:
List of all symmetrically equivalent sites.
- Return type:
([PeriodicSite])