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 :

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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