Dataset

electrode_materials_for_ca-based_rechargeable_batteries


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Name electrode_materials_for_ca-based_rechargeable_batteries
Extended ID electrode_materials_for_ca-based_rechargeable_batteries__Dompablo-Casals__DS_swl40hdnt479_0
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.
Authors M. Elena Arroyo-de Dompablo
Jose Luis Casals
DOI 10.60732/134fd579
https://commons.datacite.org/doi.org/10.60732/134fd579
https://doi.datacite.org/dois/10.60732%2F134fd579
https://doi.org/10.60732/134fd579

Cite as: Dompablo, M. E. A., and Casals, J. L. "electrode materials for ca-based rechargeable batteries." ColabFit, 2024. https://doi.org/10.60732/134fd579.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (10.34%)
Ca (10.72%)
Cr (0.59%)
Mn (9.5%)
O (60.52%)
Si (8.34%)
Number of Configurations 4,726
Number of Atoms 550,074
Links https://doi.org/10.24435/materialscloud:3n-e8
http://doi.org/10.1038/s41598-019-46002-4
Configuration Sets by Name electrode_materials_for_ca-based_rechargeable_batteries_piroxene — Piroxene configurations from electrode_materials_for_ca-based_rechargeable_batteries dataset
electrode_materials_for_ca-based_rechargeable_batteries_garnet — Garnet configurations from electrode_materials_for_ca-based_rechargeable_batteries dataset
electrode_materials_for_ca-based_rechargeable_batteries_carbonates — Carbonates configurations from electrode_materials_for_ca-based_rechargeable_batteries dataset
Configuration Sets by ID CS_nflwht15idck_0
CS_yezl93i1yiyf_0
CS_r08nnlndycf7_0
Calculated Properties
ColabFit ID DS_swl40hdnt479_0
Files colabfitspec.json

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