Mcsqs caculation results

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi everyone,could you help me to figure out this problems?
Why is the fcc cell structure angle and side length after mcsqs optimization not equal? Is this normal?
here is my randstr.in
1 1 1 90 90 90
.0 .5 .5
.5 .0 .5
.5 .5 .0
.0 .0 .0 Mn=.25,Fe=.10,Co=.10,Ni=.25,Mo=.30

here is my structure after mcsqs caculation.
the best results as follow
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.000000
-0.500000 -1.000000 1.500000
-0.500000 1.500000 -1.000000
-1.000000 -1.500000 -1.500000
-1.000000 -1.500000 0.500000 Ni
-1.500000 -1.000000 -0.500000 Co
-1.000000 -1.500000 -0.500000 Ni
-1.000000 -1.000000 -0.000000 Mn
-1.000000 -0.500000 0.500000 Mn
-1.500000 -2.000000 -0.500000 Mn
-1.500000 -0.500000 -1.000000 Fe
-1.000000 -1.000000 -1.000000 Ni
-1.000000 -0.500000 -0.500000 Ni
-1.000000 0.000000 0.000000 Mo
-0.500000 -0.500000 -0.000000 Ni
-1.500000 -1.500000 -1.000000 Mn
-1.000000 -0.500000 -1.500000 Mn
-1.000000 -0.000000 -1.000000 Fe
-1.000000 0.500000 -0.500000 Mo
-0.500000 -0.000000 -0.500000 Mo
-1.500000 -1.000000 -1.500000 Mo
-2.000000 -1.000000 -1.000000 Mo
-1.000000 0.500000 -1.500000 Mo
-1.500000 -0.500000 -2.000000 Co

thank you very much
here is my another confusion .
mcsqs -n
the n should be confirmed , then What are the rules for determining the number of primitve cell atoms?

2

A SQS is a supercell of the input cell (here fcc). A supercell need not have the same symmetry as the original cell. Simple example in 2D:
input unit cell: a 1x1 square
supercell: a 2x1 rectangle.

To determine "n", you just need to increase it gradually until you find a solution that matches enough correlation for the application you have in mind.
If there were a quick rule, I would have implemented it :slight_smile:

3

Dr avdw,Thank you so much for your kind reply! :smiley: