Download Dataset XYZ file

Name reduced-perovskite_and_oxidized-marokite_oxides
Extended ID reduced-perovskite_and_oxidized-marokite_oxides_DompabloCasals__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

Cite as: Dompablo, M. E. A., and Casals, J. L. "reduced-perovskite and oxidized-marokite oxides." ColabFit, 2024.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Ca (17.39%)
Mn (18.02%)
O (57.73%)
Fe (6.86%)
Number of Data Objects 2,919
Number of Configurations 2,919
Number of Atoms 387,258
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_yq3vbb4qkibs_0
Data Objects
ColabFit ID DS_u7fu1meyxvpc_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.