5
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I generated the following SQS cell using ATAT (the sructure is converted to POSCAR format)

POSCAR
3.5169
  1.000000 -1.000000 0.000000
-2.000000 -1.500000 0.500000
-0.500000 0.000000 -3.500000
  A  B
  45   5
Cartesian
  -2    -1.5    -0.5
-1.5    -2  -0.5
-1.5    -1.5    0
-1  -2  0
-1.5    -2  -1.5
-1.5    -1.5    -1
-1  -2  -1
-1  -1.5    -0.5
-1  -1  0
-0.5    -2  -0.5
-0.5    -1.5    0
-1.5    -2  -2.5
-1.5    -1.5    -2
-1.5    -1  -1.5
-1  -2  -2
-1  -1.5    -1.5
-1  -1  -1
-0.5    -1.5    -1
-0.5    -1  -0.5
0   -1.5    -0.5
0   -1  0
-1.5    -1.5    -3
-1  -1.5    -2.5
-1  -1  -2
-0.5    -1.5    -2
-0.5    -1  -1.5
-0.5    -0.5    -1
0   -1.5    -1.5
0   -1  -1
0   -0.5    -0.5
-1.5    -2.5    -3
0.5 -1  -0.5
-2  -2  -3
-1  -1  -3
-1  -0.5    -2.5
-0.5    -1.5    -3
-0.5    -1  -2.5
-0.5    -0.5    -2
0   -1  -2
0   -0.5    -1.5
0.5 -1  -1.5
-0.5    -0.5    -3
0   -1  -3
0   -0.5    -2.5
0.5 -1  -2.5
-2  -1.5    -1.5
-2  -1.5    -2.5
-0.5    -0.5    0
-1.5    -1  -2.5
-1  -2  -3

I wanted to create slabs such that

a = [3-3 0]
b = [1 1 -2]
c= [1 1 1]

but whenever I try to transform the cell the structure ends up in an incorrect form.

I have tried transforming (in VESTA) using the inverse of the initial lattice matrix to get to a = [100] b=[0 1 0] and c = [0 0 1] but I end up changing the composition of the structure.

Do you know the correct way to create a slab from SQS files?

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  • 1
    $\begingroup$ +1 and welcome to our new community! Thank you for contributing your question here and we hope to see much more of you in the future !!! Please take a look at the edits I made! $\endgroup$ Oct 19 at 20:28
  • 1
    $\begingroup$ Its better to rotate first and then do SQS!! $\endgroup$ Oct 20 at 6:17
  • $\begingroup$ @nikeDattani Thanks a lot for the edit. $\endgroup$
    – Aman
    Oct 20 at 14:54
  • $\begingroup$ @pranavkumar Thanks a lot! $\endgroup$
    – Aman
    Oct 20 at 14:54

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