"""
Function-like objects that creates cubic clusters.
"""
import numpy as np
from ase.cluster.compounds import L1_2
from ase.cluster.cubic import FaceCenteredCubic
[docs]def Octahedron(symbol, length, cutoff=0, latticeconstant=None, alloy=False):
"""
Returns Face Centered Cubic clusters of the octahedral class depending
on the choice of cutoff.
============================ =======================
Type Condition
============================ =======================
Regular octahedron cutoff = 0
Truncated octahedron cutoff > 0
Regular truncated octahedron length = 3 * cutoff + 1
Cuboctahedron length = 2 * cutoff + 1
============================ =======================
Parameters
----------
symbol : str or list
The chemical symbol or atomic number of the element(s).
length : int
Number of atoms on the square edges of the complete octahedron.
cutoff : int, default 0
Number of layers cut at each vertex.
latticeconstant : float, optional
The lattice constant. If not given, then it is extracted from
`ase.data`.
alloy : bool, default False
If True the L1_2 structure is used.
"""
# Check length and cutoff
if length < 1:
raise ValueError("The length must be at least one.")
if cutoff < 0 or length < 2 * cutoff + 1:
raise ValueError(
"The cutoff must fulfill: > 0 and <= (length - 1) / 2.")
# Create cluster
surfaces = [(1, 1, 1), (1, 0, 0)]
if length % 2 == 0:
center = np.array([0.5, 0.5, 0.5])
layers = [length / 2, length - 1 - cutoff]
else:
center = np.array([0.0, 0.0, 0.0])
layers = [(length - 1) / 2, length - 1 - cutoff]
if not alloy:
return FaceCenteredCubic(
symbol, surfaces, layers, latticeconstant, center)
else:
return L1_2(symbol, surfaces, layers, latticeconstant, center)