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
ColabFit ID :
DS_swl40hdnt479_0
Files :
colabfitspec.json
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.
Num. Configurations :
4,726
Num. Atoms :
550,074
Downloads :
38
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%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
http://doi.org/10.1038/s41598-019-46002-4
Data Source Link :
https://doi.org/10.24435/materialscloud:3n-e8
Configuration Sets by Name :
Configuration Sets by ID :
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