Dataset
LiSiPS_SSE_PBEsol
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| Name | LiSiPS_SSE_PBEsol |
|---|---|
| Extended ID | LiSiPS_SSE_PBEsol__Huang-Zhang-Wang-Zhao-Cheng-E__DS_th9w66lyxspv_0 |
| Description | Approximately 2,300 configurations of Li10SiP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two LiSiPS datasets from this source. The other uses the PBE functional, rather than the PBEsol functional. |
| Authors |
Jianxing Huang Linfeng Zhang Han Wang Jinbao Zhao Jun Cheng Weinan E |
| DOI |
10.60732/8e2d8e4c
https://commons.datacite.org/doi.org/10.60732/8e2d8e4c https://doi.datacite.org/dois/10.60732%2F8e2d8e4c https://doi.org/10.60732/8e2d8e4c Cite as: Huang, J., Zhang, L., Wang, H., Zhao, J., Cheng, J., and E, W. "LiSiPS SSE PBEsol." ColabFit, 2023. https://doi.org/10.60732/8e2d8e4c. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Li (40.0%) P (8.0%) S (48.0%) Si (4.0%) |
| Number of Configurations | 2,357 |
| Number of Atoms | 313,150 |
| Links |
https://www.aissquare.com/datasets/detail?pageType=datasets&name=LiSiPS-SSE-PBEsol https://doi.org/10.1063/5.0041849 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_th9w66lyxspv_0 |
| Files | colabfitspec.json |
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