pymatgen.command_line.mcsqs_caller module

Missing module doc.

run_mcsqs(structure, clusters, supercell=None, total_atoms=None, search_time=0.01, keep_artifacts=False)[source]

Helper function for calling mcsqs with different arguments

Parameters

  • clusters (dict) – dictionary of cluster interactions with entries in the form

  • atoms (#) – cutoff in angstroms

  • supercell (list) – dimensions of the supercell in units of the original unit cell

  • total_atoms (int) – total number of atoms in the final SQS. Choose either

  • OR supercell (this) –

  • search_time (int) – The time spent looking for the ideal SQS in minutes

  • keep_artifacts (bool) – If True, retain mcsqs input and output files

Returns

Pymatgen structure which is an SQS of the input structure