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hi, everyone
When the parameter of the metal-oxide is known, if the oxygen anion vacancies were obtained through removing the oxygen atom from lattice site? ?!

sorry, what do you mean?

whether the anion vacancies of metal-oxide can be obtained through subtract one or more oxygen atoms??

I think so, you should remove the anion and relax the structure. But pay attention to the cell replicas for defect concentration. Usually to achieve a low vacancy concentration (hence a defect) you have to use a very large cell, sometimes made of several unit cells, and so the system become very big...