pymatgen.io.xr module

class Xr(structure)[source]

Bases: object

Basic object for working with xr files.

Parameters:structure (Structure/IStructure) – Structure object to create the Xr object.
static from_file(filename, use_cores=True, thresh=0.0001)[source]

Reads an xr-formatted file to create an Xr object.

Parameters:
  • filename (str) – name of file to read from.
  • use_cores (bool) – use core positions and discard shell positions if set to True (default). Otherwise, use shell positions and discard core positions.
  • thresh (float) – relative threshold for consistency check between cell parameters (lengths and angles) from header information and cell vectors, respectively.
Returns:

Xr object corresponding to the input

file.

Return type:

xr (Xr)

static from_string(string, use_cores=True, thresh=0.0001)[source]

Creates an Xr object from a string representation.

Parameters:
  • string (str) – string representation of an Xr object.
  • use_cores (bool) – use core positions and discard shell positions if set to True (default). Otherwise, use shell positions and discard core positions.
  • thresh (float) – relative threshold for consistency check between cell parameters (lengths and angles) from header information and cell vectors, respectively.
Returns:

Xr object corresponding to the input

string representation.

Return type:

xr (Xr)

write_file(filename)[source]

Write out an xr file.

Parameters:filename (str) – name of the file to write to.