Amorphous Niobium Oxide Structures Calculated from First Principles using Density Functional Theory and Molecular Dynamics

The dataset contains fifteen different amorphous niobium oxide structures. Nine of the structures have the same stoichiometry as Nb2O5. The other six are defect structures containing 1 or 2 oxygen vacancies, or 1 or 2 interstitial oxygens, or 1 Nb vacancy. Each of the structure files is in the VASP POSCAR file format. Each structure was created using ab-initio molecular dynamics at 5000~K to liquidate the structure, then snapshots of the structure were taken every 2 ps, and geometry optimizations were performed on each individual snapshot. The naming convention is relatively simple: 'conf_x_POSCAR' is a stoichiometric POSCAR, and 'conf_x_oadd1_POSCAR' is a defect structure originating from structure 'x' with a single oxygen interstitial. The defect labels correspond to 1 oxygen interstitial (oadd1), 2 oxygen interstitials (oadd2), 1 oxygen vacancy (ovac1), 2 separated oxygen vacancies (ovac2), 2 nearest neighbor oxygen vacancies (ovac2nn), and 1 Nb vacancy (nbvac).We used a 600 eV basis, the Nb_sv and O PAW pseudopotentials, and a U=4 eV correction was placed on the Nb d-orbitals