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# creates: fcc100.png, fcc110.png, bcc100.png, fcc111.png, bcc110.png
# creates: bcc111.png, hcp0001.png, fcc111o.png, fcc211o.png, bcc110o.png
# creates: bcc111o.png, hcp0001o.png, ontop-site.png, hollow-site.png
# creates: fcc-site.png, hcp-site.png, bridge-site.png, diamond100.png
# creates: diamond111.png, hcp10m10.png, mx2.png, fcc111_root.png
# creates: graphene.png
import ase.build as surface
from ase import Atoms
from ase.build import fcc111, root_surface
from ase.io import write
surfaces = [
'fcc100',
'fcc110',
'bcc100',
'hcp10m10',
'diamond100',
'fcc111',
'bcc110',
'bcc111',
'hcp0001',
'diamond111',
'fcc211',
'mx2',
'graphene',
]
symbols = {
'fcc': 'Cu',
'bcc': 'Fe',
'hcp': 'Ru',
'dia': 'C',
'mx2': 'MoS2',
'gra': 'C2',
}
radii = {
'fcc': 1.1,
'bcc': 1.06,
'hcp': 1.08,
'dia': 0.5,
'mx2': 1.0,
'gra': 1.0,
}
adsorbates = {
'ontop': 'H',
'hollow': 'O',
'fcc': 'N',
'hcp': 'C',
'bridge': 'F',
}
def save(name, slab):
print('save %s' % name)
write(name + '.png', slab, radii=radii[name[:3]], scale=10)
for name in surfaces:
f = getattr(surface, name)
for kwargs in [{}, {'orthogonal': False}, {'orthogonal': True}]:
print(name, kwargs)
try:
slab = f(symbols[name[:3]], size=(3, 4, 5), vacuum=4, **kwargs)
except (TypeError, NotImplementedError):
continue
try:
for site in slab.info['adsorbate_info']['sites']:
if site.endswith('bridge'):
h = 1.5
else:
h = 1.2
surface.add_adsorbate(slab, adsorbates.get(site, 'F'), h, site)
except KeyError:
pass
if kwargs.get('orthogonal', None):
name += 'o'
save(name, slab)
for site, symbol in adsorbates.items():
write('%s-site.png' % site, Atoms(symbol), radii=1.08, scale=10)
fcc111_primitive = fcc111('Ag', (1, 1, 3))
fcc111_root = root_surface(fcc111_primitive, 27)
save('fcc111_root', fcc111_root)
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