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README.md
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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
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