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This PR makes a density plot for the (diffusing) atoms.
The volumetric data can be converted to a numpy array using cartesian or fractional bins. Cartesian is useful for using generic python based volume viewers, like
k3d
,pyvista
ormayavi
.I'm using pymatgen.io.vasp.VolumetricData as a container for the data, because it can save the data in a vasp compatible format.
This means the data can be read using standard crystallographic tools like vesta.