Jin Hyun Chang,
Peter Bjørn Jørgensen,
Simon Loftager,
Arghya Bhowmik,
Juan María García Lastra,
Tejs Vegge,
Version 0 of Colab Fit Dataset published 2021 via ColabFit
Data from "On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors". The dataset contains the result of 48 Nudged Elastic Band calculations of Li(2-x)VO2F diffusion barriers. The NEB was performed with VASP, using projector augmented-wave (PAW) method to describe electron-ion interaction. The disordered rock salt cells were created using a 3 x 4 x 4 supercell containing 96 atoms (in case of no vacancies). PBE is used as XC functional while a rotationally invariant Hubbard U correction was applied to the d orbital of V with a U value of 3.25 eV.