ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
cellpar [[a, b, c, alpha, beta, gamma]] Cell parameters with angles in degree. Is not used when cell
is given.
Aluminium (fcc)
from ase.lattice.spacegroup import crystal
a = 4.05
al = crystal(’Al’, [(0,0,0)], spacegroup=225, cellpar=[a, a, a, 90, 90, 90])
The spacegroup argument can also be entered with its Hermann-Mauguin symbol, e.g. spacegroup=225 is equivalent
to spacegroup=’F m -3 m’.
Iron (bcc)
from ase.lattice.spacegroup import crystal
a = 2.87
fe = crystal(’Fe’, [(0,0,0)], spacegroup=229, cellpar=[a, a, a, 90, 90, 90])
Magnesium (hcp)
from ase.lattice.spacegroup import crystal
a = 3.21
c = 5.21
mg = crystal(’Mg’, [(1./3., 2./3., 3./4.)], spacegroup=194,
cellpar=[a, a, c, 90, 90, 120])
24 Chapter 6. Tutorials