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_r08nnlndycf7_0 CS_yezl93i1yiyf_0 |
| Calculated Properties | |
| ColabFit ID | DS_swl40hdnt479_0 |
| Files | colabfitspec.json |
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