Dataset

LiSiPS_SSE_PBE


Download Original Data Files 100.1 MB
Download Dataset Parquet Files 57.1 MB
Download Dataset XYZ Files 72.7 MB
Find on Hugging Face 🤗

Species content of dataset


Dataset viewer powered by Hugging Face

Name :
LiSiPS_SSE_PBE
Extended ID :
LiSiPS_SSE_PBE__Huang-Zhang-Wang-Zhao-Cheng-E__DS_9p3sip4yhiju_0
ColabFit ID :
DS_9p3sip4yhiju_0
Files :
colabfitspec.json
Description :
Approximately 9,100 configurations of Li10SiP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two LiSiPS 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/a82feb87 https://commons.datacite.org/doi.org/10.60732/a82feb87 https://doi.datacite.org/dois/10.60732%2Fa82feb87 https://doi.org/10.60732/a82feb87 Cite as: Huang, J., Zhang, L., Wang, H., Zhao, J., Cheng, J., and E, W. "LiSiPS SSE PBE." ColabFit, 2023. https://doi.org/10.60732/a82feb87.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
9,150
Num. Atoms :
2,100,050
Downloads :
31
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Li (40.0%) P (8.0%) S (48.0%) Si (4.0%)
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=LiSiPS-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.