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End of preview. Expand in Data Studio
Cite this dataset
Dompablo, M. E. A., and Casals, J. L. calcium ferrites as cathodes ca4fe9o17. ColabFit, 2024. https://doi.org/10.60732/c8fdee31
Cite this dataset
Dompablo, M. E. A., and Casals, J. L. calcium ferrites as cathodes ca4fe9o17. ColabFit, 2024. https://doi.org/10.60732/c8fdee31This 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_w59koijcczkz_0
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Dataset Name
calcium ferrites as cathodes ca4fe9o17
Description
Dataset for "Appraisal of calcium ferrites as cathodes for calcium rechargeable batteries: DFT, synthesis, characterization and electrochemistry of Ca4Fe9O17" created to explore Fe-based cathode materials for Ca-ion batteries. Structures include CaFe(2+n)O(4+n), where 0 < n < 3.
Dataset authors
M. Elena Arroyo-de Dompablo, José Luis Casals
Publication
http://doi.org/10.1039/c9dt04688g
Original data link
https://doi.org/10.24435/materialscloud:xk-sn
License
CC-BY-4.0
Number of unique molecular configurations
345
Number of atoms
35462
Elements included
Ca, Fe, O
Properties included
energy, atomic forces
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. Ifcs/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).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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