Questions tagged [alloy-theoretic-automated-toolkit]

Questions about the ATAT software.

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21 votes
3 answers
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Generating special quasirandom structures (SQS) for surface calculations?

Given that most of the available codes for performing DFT calculations work with periodic boundary conditions, there are tools like mcsqs as a part of the Alloy ...
Mythreyi's user avatar
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19 votes
1 answer
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How to calculate Special Quasirandom Structure with local ordering?

I have a supercell that has 12 layers, each with four atoms. I want to generate an SQS with local ordering at layer numbers 6, 7 and 8. Rest of the layers should be disordered. I followed the ...
Sufyan's user avatar
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9 votes
1 answer
249 views

Why does mcsqs change the space group of generated SQS?

I made a binary special quasi-random structure (SQS) using mcsqs (distributed as part of the ...
Hitanshu Sachania's user avatar