Datasetpublic

colabfit/reduced-perovskite_and_oxidized-marokite_oxides

Cite this dataset Dompablo, M. E. A., and Casals, J. L. reduced-perovskite and oxidized-marokite oxides. ColabFit, 2024. https://doi.org/10.60732/8dfc08c5 This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_u7fu1meyxvpc_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/reduced-perovskite_and_oxidized-marokite_oxides.

sourceHugging Facecc-by-4.0updated 10mo agoView on Hugging Face

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Dataset Card

<details><summary>Cite this dataset </summary>Dompablo, M. E. A., and Casals, J. L. reduced-perovskite and oxidized-marokite oxides. ColabFit, 2024. https://doi.org/10.60732/8dfc08c5</details>

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DSu7fu1meyxvpc0

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org <br><hr>

Dataset Name

reduced-perovskite and oxidized-marokite oxides

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.

Dataset authors

M. Elena Arroyo-de Dompablo, José Luis Casals

Publication

http://doi.org/10.1016/j.ensm.2019.06.002

Original data link

https://doi.org/10.24435/materialscloud:x9-qr

License

CC-BY-4.0

Number of unique molecular configurations

2919

Number of atoms

387258

Elements included

Ca, Fe, Mn, O

Properties included

energy, atomic forces <br> <hr>

Usage

—ds.parquet : Aggregated dataset information.
—co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
—cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
—cs_co_map/ directory : The mapping of configurations to configuration sets (if defined). <br>