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
ColabFit ID :
DS_th9w66lyxspv_0
Files :
colabfitspec.json
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.
Num. Configurations :
2,356
Num. Atoms :
313,100
Downloads :
27
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Li (40.0%) P (8.0%) S (48.0%) Si (4.0%)
Methods :
DFT-PBEsol
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-PBEsol
Configuration Sets by Name :
Configuration Sets by ID :
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