Dataset
reduced-perovskite_and_oxidized-marokite_oxides
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| 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 |
| Links |
https://doi.org/10.24435/materialscloud:x9-qr http://doi.org/10.1016/j.ensm.2019.06.002 |
| Configuration Sets by Name |
reduced-perovskite_and_oxidized-marokite_oxides_Ca2Fe2O5 — Configurations of Ca2Fe2O5 from reduced-perovskite_and_oxidized-marokite_oxides dataset reduced-perovskite_and_oxidized-marokite_oxides_Ca2Mn2O5 — Configurations of Ca2Mn2O5 from reduced-perovskite_and_oxidized-marokite_oxides dataset reduced-perovskite_and_oxidized-marokite_oxides_CaMn4O8 — Configurations of CaMn4O8 from reduced-perovskite_and_oxidized-marokite_oxides dataset |
| Configuration Sets by ID |
CS_gdplnuahgj1m_0 CS_w7cw9154n0g3_0 CS_yq3vbb4qkibs_0 |
| Calculated Properties | |
| ColabFit ID | DS_u7fu1meyxvpc_0 |
| Files | colabfitspec.json |
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