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