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Starting and end geometries for first-principle molecular dynamics simulation at 1000 °C for (A) iron-doped SrTiO3 slab without oxygen vacancies and (B) iron-doped SrTiO3 slab with oxygen vacancy in the surface layer. Sr is denoted with green color, Ti is denoted with blue color, Fe is denoted with brown color, and O is denoted with red color.
