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[
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[
false,
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false
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C7H10F8LiNO5S2
|
C7F8H10LiNO5S2
|
A10B8C7D5E2FG
|
[
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[
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[
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data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
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PO_1174883884883145758588073
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| 2025-04-16T16:30:42
|
DS_xs942mj0c3dx_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -3,513.158425
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3897882255681868039125217
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[
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C6H14Li2OS8
|
C6H14Li2OS8
|
A14B8C6D2E
|
[
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| 5
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|
[
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[
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data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. ComBat. ColabFit, 2023. https://doi.org/10.60732/682b12b1
Cite this dataset
Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. ComBat. ColabFit, 2023. https://doi.org/10.60732/682b12b1This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_xs942mj0c3dx_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
ComBat
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.
Dataset authors
Rasha Atwi, Matthew Bliss, Maxim Makeev, Nav Nidhi Rajput
Publication
https://doi.org/10.1038/s41598-022-20009-w
Original data link
https://github.com/rashatwi/combat/
License
MIT
Number of unique molecular configurations
174
Number of atoms
4719
Elements included
C, F, H, Li, N, O, P, S, Si
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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