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
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.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Ge (4.0%)
Li (40.0%)
P (8.0%)
S (48.0%)
Number of Configurations 2,835
Number of Atoms 504,350
Links https://www.aissquare.com/datasets/detail?pageType=datasets&name=LiGePS-SSE-PBEsol
https://doi.org/10.1063/5.0041849
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_dhtzh0y2108p_0
Files colabfitspec.json

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