Dataset
ComBat
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| Name | ComBat |
|---|---|
| Extended ID | ComBat_AtwiBlissMakeevRajput__DS_tbpsmu8ee0cy_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 |
| Elements |
C (20.77%) F (14.81%) H (34.71%) Li (3.69%) N (1.95%) O (10.74%) S (13.07%) P (0.19%) Si (0.06%) |
| Number of Data Objects | 174 |
| Number of Configurations | 174 |
| Number of Atoms | 4,719 |
| 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) |
| Data Objects | |
| ColabFit ID | DS_tbpsmu8ee0cy_0 |
| Files | colabfitspec.json |
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