structuretoolkit.analyse.pyscal.get_centro_symmetry_descriptors

structuretoolkit.analyse.pyscal.get_centro_symmetry_descriptors#

structuretoolkit.analyse.pyscal.get_centro_symmetry_descriptors(structure: Atoms, num_neighbors: int = 12) → ndarray[source]#

Analyse centrosymmetry parameter

Parameters:

  • structure (Atoms) – The structure to analyze.

  • num_neighbors (int) – Number of neighbors to consider. Default is 12.

Returns:

Array of centrosymmetry parameters.

Return type:

np.ndarray