Dataset
disordered_transition_metal_oxyfluorides_EA2021
Download Dataset XYZ files Download Dataset Parquet files
| Name | disordered_transition_metal_oxyfluorides_EA2021 |
|---|---|
| Extended ID | disordered_transition_metal_oxyfluorides_EA2021__Chang-Jørgensen-Loftager-Bhowmik-Lastra-Vegge__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 |
10.60732/ada99db2
https://commons.datacite.org/doi.org/10.60732/ada99db2 https://doi.datacite.org/dois/10.60732%2Fada99db2 https://doi.org/10.60732/ada99db2 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. https://doi.org/10.60732/ada99db2. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
F (18.04%) Li (27.86%) O (36.07%) V (18.04%) |
| Number of Configurations | 233 |
| Number of Atoms | 20,670 |
| Links |
https://doi.org/10.24435/materialscloud:9v-3q http://doi.org/10.1016/j.electacta.2021.138551 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_k1k8iul6kgm2_0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.