First-principles calculations on Aurivillius oxides SrBi2(Ta,Nb)2O9

This dataset contains the optimized structures from our density functional theory calculations presented in our manuscript \"Ferroelectric switching pathways and domain structure of SrBi2(Nb,Ta)2O9 from first-principles.\" Calculation input files also are provided., This computational data was generated using the Vienna ab initio Simulation Package (VASP). This dataset contains optimized structures (in VASP format) for the polar ground state and related metastable structural phases. Intermediate structures accessed along ferroelectric switching paths which were generated by nudged elastic band calculations also are included. The VASP INCAR files for our calculations are provided., All provided files can be viewed with a text editor. The structure (CONTCAR) files also can be opend directly in VESTA.