supercell

poscar_supercell.supercell(size: ndarray) → Poscar

Creates a supercell of the given size. The content of the original Poscar is overwritten

size = [[b1x, b1y, b1z],

[b2x, b2y, b2z], [b3x, b3y, b3z]]

Parameters:

size (ndarray) – (3x3) array of integers with the supercell vectors in term of the original lattice vectors. The order is [[b1x, b1y, b1z], [b2x, …] …]

Returns:

Poscar – A Poscar object with the desired supercell. It is the same instance stored in this class. Note, the creation of poscar_supercell makes a deep copy of the Poscar instance provided