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Name LiGePS_SSE_PBEsol
Extended ID LiGePS_SSE_PBEsol_HuangZhangWangZhaoChengE__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

Cite as: Huang, J., Zhang, L., Wang, H., Zhao, J., Cheng, J., and E, W. "LiGePS SSE PBEsol." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Ge (4.0%)
Li (40.0%)
P (8.0%)
S (48.0%)
Number of Data Objects 2,835
Number of Configurations 2,835
Number of Atoms 504,350
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_dhtzh0y2108p_0
Files colabfitspec.json

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