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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