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import ase.io as io
from ase.build import cut
from ase.spacegroup import crystal
a = 9.04
skutterudite = crystal(
('Co', 'Sb'),
basis=[(0.25, 0.25, 0.25), (0.0, 0.335, 0.158)],
spacegroup=204,
cellpar=[a, a, a, 90, 90, 90],
)
# Create a new atoms instance with Co at origo including all atoms on the
# surface of the unit cell
cosb3 = cut(skutterudite, origo=(0.25, 0.25, 0.25), extend=1.01)
# Define the atomic bonds to show
bondatoms = []
symbols = cosb3.get_chemical_symbols()
for i in range(len(cosb3)):
for j in range(i):
if symbols[i] == symbols[j] == 'Co' and cosb3.get_distance(i, j) < 4.53:
bondatoms.append((i, j))
elif (
symbols[i] == symbols[j] == 'Sb' and cosb3.get_distance(i, j) < 2.99
):
bondatoms.append((i, j))
# Create nice-looking image using povray
renderer = io.write(
'spacegroup-cosb3.pov',
cosb3,
rotation='90y',
radii=0.4,
povray_settings=dict(
transparent=False,
camera_type='perspective',
canvas_width=320,
bondlinewidth=0.07,
bondatoms=bondatoms,
),
)
renderer.render()
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