Respected sir/madam, Referring a paper on calculation of energy with vacancy in CaO, I want to re-calculate the energy with the same number of atoms used in the paper. They have 36 atoms in their supercell, 3 x 3 x 2 monk horst pack grid. From this information, is it possible to know what could be the value of n, in n x n x n supercell and what could be the initial number of atomic positions defined?
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