Beginners here, to ASE. I've create a 2x2x2 supercell of TiO2 from unit cell (.cif file obtained from LegacyMaterialsProject ) using ASE. The script code is attached as follows. The outcome is shown as part (A) of the picture. However, I want to include another additional one atomic layer into the 20Å vacuum slab. What can I do to improve the script code so that I can get the structure indicated as the image part (B)?
from ase import io from ase.io import read, write from ase.build.supercells import make_supercell from ase.visualize import view #Make supercell of 2x2x2 M = [[2, 0, 0], [0, 2, 0], [0, 0, 2]] cif = io.read('TiO2_mp-2657_computed.cif') sc=make_supercell(cif, M) #Export supercell into vasp write('supercell.vasp', sc, vasp5=True, sort=True, direct=False) #Add vacuum of 20Å (10Å top-bottom) vac = io.read('supercell.vasp') vac.center(vacuum=10, axis=2) #Export vac into vasp write('supercell_20vac_test.vasp', vac, vasp5=True, sort=True, direct=False)