pyiron_atomistics.atomistics.structure.pyscal.analyse_diamond_structure

pyiron_atomistics.atomistics.structure.pyscal.analyse_diamond_structure(structure, mode='total', ovito_compatibility=False)

Analyse diamond structure

Parameters:

• structure – Atoms object

• mode ("total"/"numeric"/"str") – Controls the style and level

• output. (of detail of the) –

  • total : return number of atoms belonging to each structure

  • numericreturn 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 sructures

• ovito_compatibility (bool) – use ovito compatiblity mode

Returns:

(depends on mode)