pymatgen.io.atat module

class Mcsqs(structure)[source]

Bases: object

Handle input/output for the crystal definition format used by mcsqs and other ATAT codes.

Parameters:structure – input Structure
static structure_from_string(data)[source]

Parses a rndstr.in or lat.in file into pymatgen’s Structure format.

Parameters:data – contents of a rndstr.in or lat.in file
Returns:Structure object
to_string()[source]

Returns a structure in mcsqs rndstr.in format. :return (str):