These structures were then used to extrapolate to (2 × 4) and (2 × 5) founder structures for evolutionary exploration. With this approach, we found new stable candidate structures for SrTiO 3 (110)-(2 × 4) and (2 × 5), explaining different experimentally observed regions of the heterogeneous Ti-rich surface. This method could be extended to other multi-element oxides featuring complex, composition-related, and possibly coexisting surface reconstructions characterized by large unit cells.