Dataset

LiSiPS_SSE_PBEsol


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Name LiSiPS_SSE_PBEsol
Extended ID LiSiPS_SSE_PBEsol__Huang-Zhang-Wang-Zhao-Cheng-E__DS_th9w66lyxspv_0
Description Approximately 2,300 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 PBE functional, rather than the PBEsol functional.
Authors Jianxing Huang
Linfeng Zhang
Han Wang
Jinbao Zhao
Jun Cheng
Weinan E
DOI 10.60732/8e2d8e4c
https://commons.datacite.org/doi.org/10.60732/8e2d8e4c
https://doi.datacite.org/dois/10.60732%2F8e2d8e4c
https://doi.org/10.60732/8e2d8e4c

Cite as: Huang, J., Zhang, L., Wang, H., Zhao, J., Cheng, J., and E, W. "LiSiPS SSE PBEsol." ColabFit, 2023. https://doi.org/10.60732/8e2d8e4c.
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 2,357
Number of Atoms 313,150
Links https://www.aissquare.com/datasets/detail?pageType=datasets&name=LiSiPS-SSE-PBEsol
https://doi.org/10.1063/5.0041849
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_th9w66lyxspv_0
Files colabfitspec.json

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