ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
As the last example, creation of alloy surfaces is also very easily carried out with this module. In this example,
two Pt3Rh fcc(211) surfaces will be created:
a = 4.0
from ase import Atoms
Pt3Rh = Atoms(’Pt3Rh’,
scaled_positions=[(0, 0, 0),
(0.5, 0.5, 0),
(0.5, 0, 0.5),
(0, 0.5, 0.5)],
cell=[a, a, a],
pbc=True)
s3 = surface(Pt3Rh, (2, 1, 1), 9)
s3.center(vacuum=10, axis=2)
Pt3Rh.set_chemical_symbols(’PtRhPt2’)
s4 = surface(Pt3Rh , (2, 1, 1), 9)
s4.center(vacuum=10, axis=2)
92 Chapter 7. Documentation for modules in ASE