ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

Diamond
from ase.lattice.spacegroup import crystal
ASE Manual, Release 3.6.1.2828
a = 3.57
diamond = crystal(’C’, [(0,0,0)], spacegroup=227, cellpar=[a, a, a, 90, 90, 90])
Sodium chloride
from ase.lattice.spacegroup import crystal
a = 5.64
nacl = crystal([’Na’, ’Cl’], [(0, 0, 0), (0.5, 0.5, 0.5)], spacegroup=225,
cellpar=[a, a, a, 90, 90, 90])
Rutile
from ase.lattice.spacegroup import crystal
a = 4.6
c = 2.95
rutile =crystal([’Ti’, ’O’], basis=[(0, 0, 0), (0.3, 0.3, 0.0)],
spacegroup=136, cellpar=[a, a, c, 90, 90, 90])
6.2. ASE 25