add#

poscar_modify.add(element: str, position: List[float] | np.nadarray, cartesian: bool = False)[source]#

Adds a single atom to the Poscar object.

Parameters:

  • element (str) – a string with the atomic specie, e.g. ‘Cu’

  • position (List[float] | np.nadarray) – [X, Y, Z]

  • cartesian (bool) – are the positions in Cartesian (True) or direct coordiantes (False)? Default is False