chemcoord.Cartesian.get_equivalent_atoms¶
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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: dict