| from ase.build import bulk | |
| from ase import Atom | |
| from ase.io import write | |
| Ni = bulk('Ni', cubic=True) * (2, 2, 2) | |
| H = Atom('H', position=Ni.cell.diagonal()/2) | |
| NiH = Ni + H | |
| write('initial_.data', NiH, format='lammps-data', | |
| masses=True, atom_style='atomic') | |