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Consider the following bestcorr.out file:

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

This was for a BCC ternary SQS. Let's consider the 1st nearest neighbour (NN) pairs. There are three of them; how do we differentiate among them?

Here is the part of clusters.out that concerns these pairs:

4
0.86603
2
1.50000 0.50000 0.50000 1 0
1.00000 -0.00000 1.00000 1 0

8
0.86603
2
1.50000 0.50000 0.50000 1 1
1.00000 -0.00000 1.00000 1 0

4
0.86603
2
1.50000 0.50000 0.50000 1 1
1.00000 -0.00000 1.00000 1 1

It might be helpful to see the mcsqs manual page and corrdump manual page.

Why are there 3 different kinds of pairs with the same distance? At first, I thought in a ternary alloy it could mean AB, BC, and CA pairs. A, B, and C being constituent atoms. Now that I think of it, that doesn't make sense else it would apply to triangles and higher clusters as well but it doesn't.

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    $\begingroup$ +1. MathJax can slow down the loading of a page, so using MathJax for things like $3$ and $1^{st}$ is not necessary. I made the appropriate edits to remove these! $\endgroup$
    – Nike Dattani
    Aug 14, 2021 at 17:55
  • $\begingroup$ Do you have any update on this? It was asked more than 1 year ago and hasn't seen much attention since then. Did you find out anything during this time? $\endgroup$
    – Nike Dattani
    Jan 13, 2022 at 0:29
  • $\begingroup$ This post appears to be abandoned. It can be reopened if OP responds to questions/suggestions in the comments. $\endgroup$
    – Tyberius ♦
    Sep 7, 2022 at 3:23

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