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
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.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Li (40.0%)
P (8.0%)
S (48.0%)
Si (4.0%)
Number of Configurations 9,169
Number of Atoms 2,101,550
Links https://www.aissquare.com/datasets/detail?pageType=datasets&name=LiSiPS-SSE-PBE
https://doi.org/10.1063/5.0041849
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_9p3sip4yhiju_0
Files colabfitspec.json

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