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PO_4934339799835082045355459 | 4934339799835082045355459578205186795179955279595331285651109810646109188326566099152473891568497547845949947202144578260310668720300684198443114712672026 | 2025-04-16T18:07:29 | DS_swl40hdnt479_0 | 1 | VASP | DFT-PBE | -1,212.244564 | [
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End of preview. Expand in Data Studio
Cite this dataset
Dompablo, M. E. A., and Casals, J. L. electrode materials for ca-based rechargeable batteries. ColabFit, 2024. https://doi.org/10.60732/134fd579
Cite this dataset
Dompablo, M. E. A., and Casals, J. L. electrode materials for ca-based rechargeable batteries. ColabFit, 2024. https://doi.org/10.60732/134fd579This 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_swl40hdnt479_0
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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
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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