Most researchers use rectangular supercells instead of hexagonal supercells of graphene to calculate the mechanical properties. All of the articles are working on mechanical properties, they considered the paper (https://doi.org/10.1063/1.3353968 ) as a reference for them.
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$\begingroup$ I gave my +1 long ago, but since it has been almost 6 months, is there any update you can provide us? Are you still urgently or actively in need of an answer to this question? Please let us know! $\endgroup$– Nike Dattani2 days ago
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