structuretoolkit.analyse.pyscal.get_diamond_structure_descriptors

structuretoolkit.analyse.pyscal.get_diamond_structure_descriptors(structure: Atoms, mode: str = 'total', ovito_compatibility: bool = False) → dict[str, int] | ndarray

Analyse diamond structure

Parameters:

• structure (Atoms) – The structure to analyze.

• mode (str) –

  Controls the style and level of detail of the output. - “total”: return number of atoms belonging to each structure - “numeric”: return a per atom list of numbers- 0 for unknown,

  1 fcc, 2 hcp, 3 bcc and 4 icosa

  • ”str”: return a per atom string of structures

• ovito_compatibility (bool) – Use ovito compatibility mode.

Returns:

Depending on the mode parameter.

Return type:

Union[Dict[str, int], np.ndarray]