pymatgen.io.atat module¶

class Mcsqs(structure)[source]¶

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):