Dataset

LiSiPS_SSE_PBE


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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 :
28
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 :
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