pymatgen.symmetry.site_symmetries module
Provides analysis of site symmetries.
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
tol (float) – tolerance to find symmetry operations
- 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[SymmOp]] [source]
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