Dataset

LiGePS_SSE_PBEsol


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Name :
LiGePS_SSE_PBEsol
Extended ID :
LiGePS_SSE_PBEsol__Huang-Zhang-Wang-Zhao-Cheng-E__DS_dhtzh0y2108p_0
ColabFit ID :
DS_dhtzh0y2108p_0
Files :
colabfitspec.json
Description :
Approximately 2,800 configurations of Li10GeP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two LiGePS 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 :
10.60732/03312bdd https://commons.datacite.org/doi.org/10.60732/03312bdd https://doi.datacite.org/dois/10.60732%2F03312bdd https://doi.org/10.60732/03312bdd Cite as: Huang, J., Zhang, L., Wang, H., Zhao, J., Cheng, J., and E, W. "LiGePS SSE PBEsol." ColabFit, 2023. https://doi.org/10.60732/03312bdd.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
2,835
Num. Atoms :
504,350
Downloads :
15
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Ge (4.0%) Li (40.0%) P (8.0%) S (48.0%)
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=LiGePS-SSE-PBEsol
Configuration Sets by Name :
Configuration Sets by ID :
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