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# creates: Al110slab.png
from math import sqrt
from ase import Atom, Atoms
from ase.data.colors import jmol_colors
from ase.io import write
a = 4.0614
b = a / sqrt(2)
h = b / 2
atoms = Atoms(
'Al2',
positions=[(0, 0, 0), (a / 2, b / 2, -h)],
cell=(a, b, 2 * h),
pbc=(1, 1, 0),
)
atoms *= (2, 2, 2)
atoms.append(Atom('Al', (a / 2, b / 2, 3 * h)))
atoms.center(vacuum=4.0, axis=2)
atoms *= (2, 3, 1)
atoms.cell /= [2, 3, 1]
rotation = '-60x, 10y'
radii = 1.2
# single float specifies a uniform scaling of the covalent radii
colors = jmol_colors[atoms.numbers]
colors[16::17] = [1, 0, 0]
renderer = write(
'Al110slab.pov',
atoms,
rotation=rotation,
colors=colors,
radii=radii,
povray_settings=dict(canvas_width=500, transparent=False),
)
renderer.render()
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