pyiron_atomistics.thermodynamics.interfacemethod.analyse_structure

pyiron_atomistics.thermodynamics.interfacemethod.analyse_structure(structure, mode='total', diamond=False)

Use either common neighbor analysis or the diamond structure detector

Parameters:

• structure (pyiron_atomistics.structure.atoms.Atoms) – The structure to analyze.

• mode ("total"/"numeric"/"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 sructures

• diamond (bool) – Flag to either use the diamond structure detector or the common neighbor analysis.

Returns:

(depends on mode)