Dataset

LiGePS_SSE_PBE


Download Original Data Files 48.5 MB
Download Dataset Parquet Files 38.7 MB
Find on Hugging Face 🤗

Species content of dataset


Dataset viewer powered by Hugging Face

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 :
23
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 :
Report an issue with this dataset

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.