colabfit/electrode_materials_for_ca-based_rechargeable_batteries

<details><summary>Cite this dataset </summary>Dompablo, M. E. A., and Casals, J. L. electrode materials for ca-based rechargeable batteries. ColabFit, 2024. https://doi.org/10.60732/134fd579</details>

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Dataset Name

electrode materials for ca-based rechargeable batteries

Description

Dataset for "Analysis of minerals as electrode materials for Ca-based rechargeable batteries". Includes DFT structures of pyroxenes, garnet and carbonates. Dataset was produced to pursue identification of Ca-based high specific energy cathode materials.

Dataset authors

M. Elena Arroyo-de Dompablo, Jose Luis Casals

Publication

http://doi.org/10.1038/s41598-019-46002-4

Original data link

https://doi.org/10.24435/materialscloud:3n-e8

License

CC-BY-4.0

Number of unique molecular configurations

4726

Number of atoms

550074

Elements included

C, Ca, Cr, Mn, O, Si

Properties included

energy, atomic forces, cauchy stress <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>

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