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
ColabFit ID :
DS_4lev0d7cs1yl_0
Files :
colabfitspec.json
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.
Num. Configurations :
6,549
Num. Atoms :
1,478,600
Downloads :
14
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Ge (4.0%) Li (40.0%) P (8.0%) S (48.0%)
Methods :
DFT-PBE
Software :
VASP 5.4.4
Publication Link :
https://doi.org/10.1063/5.0041849
Data Source Link :
https://www.aissquare.com/datasets/detail?pageType=datasets&name=LiGePS-SSE-PBE
Configuration Sets by Name :
Configuration Sets by ID :
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