pymatgen.symmetry.site_symmetries module

Provides analysis of site symmetries.

get_shared_symmetry_operations(struc, pointops, tol=0.1)[source]

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

Parameters
  • struc – 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(struc, precision=0.1)[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
  • struc – Pymatgen structure

  • precision (float) – tolerance to find symmetry operaitons

Returns

list of lists of point operations for each atomic site