ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
CoSb3 skutterudite
Skutterudites are quite interesting structures with 32 atoms in the unit cell.
from ase.lattice.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])
#ase.view(skutterudite)
Often this structure is visualised with the Cobalt atoms on the corners. This can easily be accomplished with
ASE using ase.utils.geomegry.cut(). Below is the origo argument used to put the Cobalt atom on the corners and
extend to include all corner and edge atoms, even those belonging to neighbouring unit cells.
26 Chapter 6. Tutorials