chemcoord.Cartesian.get_equivalent_atoms¶

Cartesian.get_equivalent_atoms(tolerance=0.3)

Returns sets of equivalent atoms with symmetry operations

Parameters: tolerance (float) – Tolerance to generate the full set of symmetry operations. The returned dictionary has two possible keys:eq_sets: A dictionary of indices mapping to sets of indices, each key maps to indices of all equivalent atoms. The keys are guaranteed to be not equivalent. sym_ops: Twofold nested dictionary. operations[i][j] gives the symmetry operation that maps atom i unto j. dict