pymatgen.symmetry.site_symmetries module

Provides analysis of site symmetries.

get_shared_symmetry_operations(struct: Structure, pointops: list[list[pymatgen.core.operations.SymmOp]], tol: float = 0.1)

Get all the point group operations shared by a pair of atomic sites in the form [[point operations of site index 1],[],…,[]]

Parameters:

• struct – Pymatgen structure

• pointops – list of point group operations from get_site_symmetries method

Returns:

list of lists of shared point operations for each pair of atomic sites

get_site_symmetries(struct: Structure, precision: float = 0.1) → list[list[pymatgen.core.operations.SymmOp]]

Get all the point group operations centered on each atomic site in the form [[point operations of site index 1]…[[point operations of site index N]]]

Parameters:

• struct – Pymatgen structure

• precision (float) – tolerance to find symmetry operations

Returns:

list of lists of point operations for each atomic site