pymatgen.io.xcrysden module
Support for reading XCrysDen files.
- class XSF(structure)[source]
Bases:
object
Class for parsing XCrysden files.
- Parameters:
structure – Structure object.
- classmethod from_string(input_string, cls_=None)[source]
Initialize a Structure object from a string with data in XSF format.
- Parameters:
input_string – String with the structure in XSF format. See http://www.xcrysden.org/doc/XSF.html
cls – Structure class to be created. default: pymatgen structure
- to_string(atom_symbol=True)[source]
Returns a string with the structure in XSF format See http://www.xcrysden.org/doc/XSF.html
- Parameters:
atom_symbol (bool) – Uses atom symbol instead of atomic number. Defaults to True.