Dataset
LiGePS_SSE_PBE
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| Name | LiGePS_SSE_PBE |
|---|---|
| Extended ID | LiGePS_SSE_PBE__Huang-Zhang-Wang-Zhao-Cheng-E__DS_4lev0d7cs1yl_0 |
| Description | Approximately 6,500 configurations of Li10GeP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two LiGePS datasets from this source. The other uses the PBEsol functional, rather than the PBE functional. |
| Authors |
Jianxing Huang Linfeng Zhang Han Wang Jinbao Zhao Jun Cheng Weinan E |
| DOI |
10.60732/5ebf5a54
https://commons.datacite.org/doi.org/10.60732/5ebf5a54 https://doi.datacite.org/dois/10.60732%2F5ebf5a54 https://doi.org/10.60732/5ebf5a54 Cite as: Huang, J., Zhang, L., Wang, H., Zhao, J., Cheng, J., and E, W. "LiGePS SSE PBE." ColabFit, 2023. https://doi.org/10.60732/5ebf5a54. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ge (4.0%) Li (40.0%) P (8.0%) S (48.0%) |
| Number of Configurations | 6,550 |
| Number of Atoms | 1,479,000 |
| Links |
https://www.aissquare.com/datasets/detail?pageType=datasets&name=LiGePS-SSE-PBE https://doi.org/10.1063/5.0041849 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_4lev0d7cs1yl_0 |
| Files | colabfitspec.json |
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