Occupancy

Occupancy is used for disordered site representation. A sphere with multiple color (circle graphs) is used to represent the occupancies.

The sum of all occupancies must be lower or equal to one. If the sum is lower than one, a virtual element X will be add to the species, to make the sum of all occupancies to be one.

One can change the occupancies by setting the species directly. Here is a example of a CoCrFeMnNi high-entropy alloy.

>>> from ase.build import bulk
>>> from batoms import Batoms
>>> fe = bulk("Fe", "bcc", cubic=True)
>>> fe = Batoms(label = "fe", from_ase = fe)
>>> fe = fe*[4, 4, 4]
>>> fe.species["Fe"] = {"elements": {"Co": 0.2, "Cr": 0.2, "Fe": 0.2, "Mn": 0.2, "Ni": 0.2}}
>>> fe.get_image(viewport = [0, 0, 1], output = "occupancy-hea.png")