Add LiSiPS_SSE_PBE files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+license: lgpl-3.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: LiSiPS SSE PBE
+---
+### <details><summary>Cite this dataset </summary>Huang, J., Zhang, L., Wang, H., Zhao, J., Cheng, J., and E, W. _LiSiPS SSE PBE_. ColabFit, 2023. https://doi.org/10.60732/a82feb87</details>  
+#### This dataset has been curated and formatted for the ColabFit Exchange  
+#### This dataset is also available on the ColabFit Exchange:  
+https://materials.colabfit.org/id/DS_9p3sip4yhiju_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+LiSiPS SSE PBE  
+### Description  
+Approximately 9,100 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 PBEsol functional, rather than the PBE functional.  
+### Dataset authors  
+Jianxing Huang, Linfeng Zhang, Han Wang, Jinbao Zhao, Jun Cheng, Weinan E  
+### Publication  
+https://doi.org/10.1063/5.0041849  
+### Original data link  
+https://www.aissquare.com/datasets/detail?pageType=datasets&name=LiSiPS-SSE-PBE  
+### License  
+LGPL-3.0-only  
+### Number of unique molecular configurations  
+9150  
+### Number of atoms  
+2100050  
+### Elements included  
+Li, P, S, Si  
+### Properties included  
+energy, atomic forces, cauchy stress  
+<br>
+<hr>  
+
+# Usage  
+- `ds.parquet` : Aggregated dataset information.  
+- `co/` directory: Configuration rows each include a structure, calculated properties, and metadata.  
+- `cs/` directory : Configuration sets are subsets of configurations grouped by some common characteristic. If `cs/` does not exist, no configurations sets have been defined for this dataset.  
+- `cs_co_map/` directory : The mapping of configurations to configuration sets (if defined).  
+<br>
+#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:  
+- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)  
+- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)  
+- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)  
+- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)  
+- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)  

co/co_0.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:5835ca558da1d297ff60fc73e008070a2cf00f7005dd2e7bd5a2388ddb0a0b4a
+size 57030250

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:b88e670a7a7c09d7264ecd9a96c97991f5fcfec1d90844363d173e636baa2cb5
+size 17085