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I am trying to find lowest energy structure of (PbxZn1-xS) solid solution, I have built a 2x2x2 ZnS supercell(32 Zn atoms) and one by one replacing Zn atoms with Pb atoms to simulate the random replacement.I don't want to use other alloy simulation methods (ATAT, SQS,VCA).I am not sure if silmulating intermediate structure just by hand is the correct method to do so!

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    $\begingroup$ You really need to be much more specific, as currently written this question is unanswerable. Please edit the question to describe exactly what you want to achieve $\endgroup$ Commented Mar 28 at 15:44

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