Dataset
ComBat
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| Name | ComBat |
|---|---|
| Extended ID | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
| Description | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. |
| Authors |
Rasha Atwi Matthew Bliss Maxim Makeev Nav Nidhi Rajput |
| DOI |
10.60732/682b12b1
https://commons.datacite.org/doi.org/10.60732/682b12b1 https://doi.datacite.org/dois/10.60732%2F682b12b1 https://doi.org/10.60732/682b12b1 Cite as: Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. "ComBat." ColabFit, 2023. https://doi.org/10.60732/682b12b1. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (21.85%) F (14.29%) H (37.37%) Li (3.07%) N (1.78%) O (10.31%) P (0.21%) S (11.04%) Si (0.07%) |
| Number of Configurations | 230 |
| Number of Atoms | 5,662 |
| Links |
https://github.com/rashatwi/combat/ https://doi.org/10.1038/s41598-022-20009-w |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_xs942mj0c3dx_0 |
| Files | colabfitspec.json |
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