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


Name :
LiSiPS_SSE_PBE
Authors :
Jianxing Huang, Linfeng Zhang, Han Wang, Jinbao Zhao, Jun Cheng, Weinan E
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.
DOI :
https://doi.org/10.60732/a82feb87 https://commons.datacite.org/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.
ColabFit ID :
DS_9p3sip4yhiju_0
Extended ID :
LiSiPS_SSE_PBE__Huang-Zhang-Wang-Zhao-Cheng-E__DS_9p3sip4yhiju_0
Date Added :
2023-04-06
License :
LGPL-3.0-only
Downloads :
35
Num. Configurations :
9,150
Num. Atoms :
2,100,050
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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
Dataset viewer powered by Hugging Face
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.