How to interpret the clusters with different function ids ?

[txy159]

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Problem

I am trying to construct a ClusterSubspace using the following code. I am wondering how to interpret the generated correlation functions. What is the site occupation associated with each function?

Here's the code and the outputs:

`from pymatgen.ext.matproj import MPRester

mpr = MPRester()
entry_0 = mpr.get_entry_by_material_id("mp-25411", inc_structure=True)
LiNiO2 = entry_0.structure

s_LiNiO2.replace_species({"Ni": {"Mn": 1/3, "Ni": 1/3, "Co": 1/3}})

from smol.cofe import ClusterSubspace, StructureWrangler, ClusterExpansion, RegressionData

subspace = ClusterSubspace.from_cutoffs(
s_LiNiO2,
cutoffs={2: 8.1, 3: 6.1, 4: 5.1},
basis='sinusoid',
supercell_size='O'
)

print("Orbits")
print(subspace.orbits_by_size[2][0])

print(" ")

print("correlation tensors")
print(subspace.orbits_by_size[2][0].correlation_tensors)
`

Thanks.

Proposed Solution

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