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# creates: io1.png io2.png io3.png
from ase import Atoms
from ase.build import add_adsorbate, fcc111
from ase.io import read, write
adsorbate = Atoms('CO')
adsorbate[1].z = 1.1
a = 3.61
slab = fcc111('Cu', (2, 2, 3), a=a, vacuum=7.0)
add_adsorbate(slab, adsorbate, 1.8, 'ontop')
write('io1.png', slab * (3, 3, 1), rotation='10z,-80x')
write(
'io2.pov',
slab * (3, 3, 1),
rotation='10z,-80x',
povray_settings=dict(transparent=False),
).render()
d = a / 2**0.5
write(
'io3.pov',
slab * (2, 2, 1),
bbox=(d, 0, 3 * d, d * 3**0.5),
povray_settings=dict(transparent=False),
).render()
write('slab.traj', slab)
b = read('slab.traj')
b.get_cell()
b.get_pbc()
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