write#

poscar_supercell.write(filename: str, cartesian: bool = False, xyz: bool = False)[source]#

Just a convenience method to save the content into a file.

Parameters:

  • filename (str) – the name of the file to be written

  • cartesian (bool) – Do you prefer the output position in Cartesian coords (True)? Default is False

  • xyz (bool) – Do you want to write an .xyz file? the .xyz extension will be added to filename. Default is False