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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