Instability of <i>AB</i>O₃ perovskite surfaces induced by vacancy formation (<i>A</i> = Ca, Sr, Ba; <i>B</i> = Ti, Zr, Sn) - Dataset

This is the dataset associated with the related paper. The work explores surface and vacancy formation energies of nine oxide perovskites, ABO₃ (A = Ca, Sr, Ba and B = Ti, Zr, Sn). The energetics are summarised in an excel spreadsheet. The structures and energies are of all oxide perovskite (and the binary oxides and A₂BO₄ compounds) structures explored in this work are collated in extended xyz files (<code>.xyz</code>). Finally, the structures and output files related to the charge states explored for vacancies in SrSnO₃ are provided in the filepath format required for the doped and qdef2d codes.