colabfit/calcium_ferrites_as_cathodes_ca4fe9o17

Cite this dataset

Dompablo, M. E. A., and Casals, J. L. calcium ferrites as cathodes ca4fe9o17. ColabFit, 2024. https://doi.org/10.60732/c8fdee31

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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

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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).
  

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

• Parquet parsing: example code
• Dataset info schema
• Configuration schema
• Configuration set schema
• Configuration set to configuration mapping schema