load_from_data

Poscar.load_from_data(direct_positions: np.ndarray, lattice: np.ndarray, elements: List[str])

It loades the Poscar class with essencial data.

Parameters:

• direct_pos (np.ndarray) – atomic positions in direct (fractional) coordiantes. Size [Natoms:3]

• lattice (np.ndarray) – Lattice vectors [3:3], in Angstroms

• elements (List[str]) – A list of atomic symbols, with the same order as the direct_positions