# Changing orientation of SQS structure generated from ATAT

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?

• +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! Oct 19 at 20:28
• Its better to rotate first and then do SQS!! Oct 20 at 6:17
• @nikeDattani Thanks a lot for the edit.
– Aman
Oct 20 at 14:54
• @pranavkumar Thanks a lot!
– Aman
Oct 20 at 14:54