How to determine the different surfaces of the supercell

Alloy Theoretic Automated Toolkit (ATAT)
1

hi,Dr avdw
How to determine the different surfaces of the unit cell after mcsqs caculation?because i want to research the chemical catalytic reaction on different surfaces
its does not like fcc Fe that can be easily Identify 111 surface and 001 surface
here is my randstr.in
1 1 1 90 90 90
.0 .5 .5
.5 .0 .5
.5 .5 .0
.0 .0 .0 Mn=.40,Fe=.15,Co=.15,Ni=.15,Mo=.15
best result
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 -1.000000 1.500000
-1.500000 1.000000 -0.500000
-1.500000 -0.500000 0.000000 Mn
-1.500000 -0.000000 0.500000 Fe
-1.000000 -1.000000 0.000000 Mn
-1.000000 -0.500000 0.500000 Mo
-0.500000 -1.500000 -0.000000 Co
-0.500000 -1.000000 0.500000 Mn
-1.500000 0.500000 0.000000 Mo
-1.000000 -0.500000 -0.500000 Ni
-1.000000 -0.000000 0.000000 Mo
-0.500000 -1.000000 -0.500000 Ni
-0.500000 -0.500000 0.000000 Co
-0.000000 -1.500000 -0.500000 Fe
-1.500000 -0.000000 -0.500000 Co
-1.000000 -0.000000 -1.000000 Mn
-1.000000 0.500000 -0.500000 Mn
-0.500000 -0.500000 -1.000000 Mn
-0.500000 -0.000000 -0.500000 Ni
0.000000 -1.000000 -1.000000 Fe
0.000000 -0.500000 -0.500000 Mn
-1.500000 -1.000000 -0.500000 Mn
The poscar file can be found in attachmentM-cM-^@M-^B :slight_smile:

2

This question is a bit open-ended. There are a lot of steps involved to do a proper surface calculation in a multicomponent system…

3

Can you give me some reference or tips,thanks,This problem has troubled me for a long time :oops:

4

I’m not the best person to ask…

5

all right,thanks Dr avdw :slight_smile: