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Name reduced-perovskite_and_oxidized-marokite_oxides
Extended ID reduced-perovskite_and_oxidized-marokite_oxides_DompabloCasals__DS_cl44a8aa0fgb_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/dc6b8a39

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 (17.42%)
Fe (6.8%)
O (57.66%)
Mn (18.12%)
Number of Data Objects 2,908
Number of Configurations 2,908
Number of Atoms 386,438
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
Configuration Sets by ID CS_4qzph86yxkq1_0
Data Objects
ColabFit ID DS_cl44a8aa0fgb_0
Files colabfitspec.json

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