Download Dataset XYZ file

Name LiSiPS_SSE_PBEsol
Extended ID LiSiPS-SSE-PBEsol_HuangZhangWangZhaoChengE__DS_th9w66lyxspv_0
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

Cite as: Huang, J., Zhang, L., Wang, H., Zhao, J., Cheng, J., and E, W. "LiSiPS SSE PBEsol." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Li (40.0%)
P (8.0%)
S (48.0%)
Si (4.0%)
Number of Data Objects 2,357
Number of Configurations 2,357
Number of Atoms 313,150
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_th9w66lyxspv_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.