Dataset
disordered_transition_metal_oxyfluorides_EA2021
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| Name | disordered_transition_metal_oxyfluorides_EA2021 |
|---|---|
| Extended ID | disordered_transition_metal_oxyfluorides_EA2021__Chang-Jorgensen-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 |
| Publication Link | http://doi.org/10.1016/j.electacta.2021.138551 |
| Data Source Link | https://doi.org/10.24435/materialscloud:9v-3q |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_k1k8iul6kgm2_0 |
| Downloads | 10 |
| Files | colabfitspec.json |
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