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_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
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
Links http://doi.org/10.1016/j.ensm.2019.06.002
https://doi.org/10.24435/materialscloud:x9-qr
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
CS_cfjxo1kdhzgi_0
Data Objects
ColabFit ID DS_cl44a8aa0fgb_0
Files colabfitspec.json

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