Dataset
LiGePS_SSE_PBEsol
Download Dataset XYZ files Download Dataset Parquet files
| 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 |
| Links |
https://www.aissquare.com/datasets/detail?pageType=datasets&name=LiGePS-SSE-PBEsol https://doi.org/10.1063/5.0041849 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_dhtzh0y2108p_0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.