Dataset
LiGePS_SSE_PBEsol
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| Name | LiGePS_SSE_PBEsol |
|---|---|
| Extended ID | LiGePS_SSE_PBEsol__Huang-Zhang-Wang-Zhao-Cheng-E__DS_dhtzh0y2108p_0 |
| Description | Approximately 2,800 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 PBE functional, rather than the PBEsol functional. |
| Authors |
Jianxing Huang Linfeng Zhang Han Wang Jinbao Zhao Jun Cheng Weinan E |
| DOI |
10.60732/03312bdd
https://commons.datacite.org/doi.org/10.60732/03312bdd https://doi.datacite.org/dois/10.60732%2F03312bdd https://doi.org/10.60732/03312bdd Cite as: Huang, J., Zhang, L., Wang, H., Zhao, J., Cheng, J., and E, W. "LiGePS SSE PBEsol." ColabFit, 2023. https://doi.org/10.60732/03312bdd. 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 | 2,835 |
| Number of Atoms | 504,350 |
| Publication Link | https://doi.org/10.1063/5.0041849 |
| Data Source Link | https://www.aissquare.com/datasets/detail?pageType=datasets&name=LiGePS-SSE-PBEsol |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_dhtzh0y2108p_0 |
| Downloads | 6 |
| Files | colabfitspec.json |
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