Hello, To relax atomic positions in monolayer with vacuum (let's say MoS2), is it needed to fix some atoms and keep others free to move (if I create this using BURAI, it suggests to fix the first Sulfur layer and the Mo layer and let the 2nd sulfur layer free to move), in my case I also need to substitute Mo by other atoms. Any reply is appreciated Thank you Houcine BOUZID Sungkyunkwan University,
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