# Pt/Pd Core-shell nanoparticle from ase.neighborlist import NeighborList from ase.cluster import FaceCenteredCubic atoms = FaceCenteredCubic('Pd', surfaces=[[1, 0, 0]], layers=[3]) nl = NeighborList([1.4] * len(atoms), self_interaction=False, bothways=True) nl.build(atoms) for x, atom in enumerate(atoms): indices, offsets = nl.get_neighbors(x) if len(indices) < 12: atom.symbol = 'Pt'