Dataset
reduced-perovskite_and_oxidized-marokite_oxides
Species content of dataset
Dataset viewer powered by Hugging Face
| Name | reduced-perovskite_and_oxidized-marokite_oxides |
|---|---|
| Extended ID | reduced-perovskite_and_oxidized-marokite_oxides__Dompablo-Casals__DS_u7fu1meyxvpc_0 |
| Description | Dataset contains DFT calculations of oxygen-deficient perovskites from the Ca2Fe2O5-brownmillerite and Ca2Mn2O5 structures; and tunnel CaMn4O8, a derivative of the CaMn2O4-marokite with Ca vacancies. The dataset was produced to investigate the effects of oxygen introduction or Ca vacancy introduction in ternary transition metal oxides, as a means to assess potential new Ca-ion battery materials. |
| Authors |
M. Elena Arroyo-de Dompablo José Luis Casals |
| DOI |
10.60732/8dfc08c5
https://commons.datacite.org/doi.org/10.60732/8dfc08c5 https://doi.datacite.org/dois/10.60732%2F8dfc08c5 https://doi.org/10.60732/8dfc08c5 Cite as: Dompablo, M. E. A., and Casals, J. L. "reduced-perovskite and oxidized-marokite oxides." ColabFit, 2024. https://doi.org/10.60732/8dfc08c5. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ca (17.39%)
Fe (6.86%) Mn (18.02%) O (57.73%) |
| Number of Configurations | 2,919 |
| Number of Atoms | 387,258 |
| Publication Link | http://doi.org/10.1016/j.ensm.2019.06.002 |
| Data Source Link | https://doi.org/10.24435/materialscloud:x9-qr |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_u7fu1meyxvpc_0 |
| Downloads | 8 |
| 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.