Dataset

reduced-perovskite_and_oxidized-marokite_oxides


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Species content of dataset


Name :
reduced-perovskite_and_oxidized-marokite_oxides
Authors :
M. Elena Arroyo-de Dompablo, José Luis Casals
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.
DOI :
https://doi.org/10.60732/8dfc08c5 https://commons.datacite.org/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.
ColabFit ID :
DS_u7fu1meyxvpc_0
Extended ID :
reduced-perovskite_and_oxidized-marokite_oxides__Dompablo-Casals__DS_u7fu1meyxvpc_0
Date Added :
2024-02-08
License :
CC-BY-4.0
Downloads :
60
Num. Configurations :
2,919
Num. Atoms :
387,258
Calculated Property Types :
atomic_forces energy
Elements :
Ca (17.39%) Fe (6.86%) Mn (18.02%) O (57.73%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
http://doi.org/10.1016/j.ensm.2019.06.002
Data Source Link :
https://doi.org/10.24435/materialscloud:x9-qr
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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