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Name disordered_transition_metal_oxyfluorides_EA2021
Extended ID disordered_transition_metal_oxyfluorides_EA2021_ChangJorgensenLoftagerBhowmikLastraVegge__DS_k1k8iul6kgm2_0
Description 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.
Authors Jin Hyun Chang
Peter Bjørn Jørgensen
Simon Loftager
Arghya Bhowmik
Juan María García Lastra
Tejs Vegge
DOI None

Cite as: Chang, J. H., Jørgensen, P. B., Loftager, S., Bhowmik, A., Lastra, J. M. G., and Vegge, T. "disordered transition metal oxyfluorides EA2021." ColabFit, 2021.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements F (18.04%)
Li (27.86%)
O (36.07%)
V (18.04%)
Number of Data Objects 240
Number of Configurations 233
Number of Atoms 20,670
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_k1k8iul6kgm2_0
Files colabfitspec.json

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