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.
- Returns:
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 atomi
untoj
.- Return type: