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- ---
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- configs:
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- - config_name: default
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- data_files: "main/*.parquet"
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- license: lgpl-3.0
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- tags:
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- - molecular dynamics
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- - mlip
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- - interatomic potential
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- pretty_name: LiGePS SSE PBEsol
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- ---
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- ### Cite this dataset
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- Huang, J., Zhang, L., Wang, H., Zhao, J., Cheng, J., and E, W. _LiGePS SSE PBEsol_. ColabFit, 2023. https://doi.org/10.60732/03312bdd
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- ### View on the ColabFit Exchange
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- https://materials.colabfit.org/id/DS_dhtzh0y2108p_0
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- # Dataset Name
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- LiGePS SSE PBEsol
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- ### Description
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- 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.
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- <br>Additional details stored in dataset columns prepended with "dataset_".
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- ### Dataset authors
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- Jianxing Huang, Linfeng Zhang, Han Wang, Jinbao Zhao, Jun Cheng, Weinan E
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- ### Publication
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- https://doi.org/10.1063/5.0041849
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- ### Original data link
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- https://www.aissquare.com/datasets/detail?pageType=datasets&name=LiGePS-SSE-PBEsol
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- ### License
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- LGPL-3.0-only
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- ### Number of unique molecular configurations
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- 2835
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- ### Number of atoms
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- 504350
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- ### Elements included
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- Ge, Li, P, S
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- ### Properties included
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- energy, atomic forces, cauchy stress