Differentiate similar clusters

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi everyone, hope you are safe and healthy. Here’s the question:

bestcorr.out:
2 0.866025 -0.000000 0.000000 -0.000000
2 0.866025 0.000000 -0.000000 0.000000
2 0.866025 -0.000000 0.000000 -0.000000
2 1.000000 -0.000000 0.000000 -0.000000
2 1.000000 -0.000000 -0.000000 -0.000000
2 1.000000 -0.000000 0.000000 -0.000000
2 1.414214 -0.000000 0.000000 -0.000000
2 1.414214 -0.000000 -0.000000 -0.000000
2 1.414214 0.006944 0.000000 0.006944
Objective_function= -1.630678

Let’s say in the case of 1st nearest neighbours, how do I differentiate the three similar clusters (generated for a ternary BCC phase)?

2

I also have the same question.Do you have the answer now?the paper I found only have one value but the output file gives more than one value.I don’t know how do they decide which is the correct value? :frowning: