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QM subsystems used in the four QM/MM calculations of oxygen vacancy in α–Cristobalite: (A) 2T (Si2O7), (B) 8T (Si8O25), (C) 14T (Si14O40), and (D) 26T (Si26O67). In the vacancy calculations, the highlighted (by blue circle) O atom was removed from its lattice position. Note that MM atoms are not shown here. Atom colors: Si (yellow), O (red).
