Add Sn-SCAN_PRM_2023 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: Sn-SCAN PRM 2023
+---
+### <details><summary>Cite this dataset </summary>Chen, T., Yuan, F., Liu, J., Geng, H., Zhang, L., Wang, H., and Chen, M. _Sn-SCAN PRM 2023_. ColabFit, 2023. https://doi.org/10.60732/7d8a06fe</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_h1i3plesx7bc_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+Sn-SCAN PRM 2023  
+### Description  
+Approximately 6,500 configurations of Sn, including Sn8, Sn16 and Sn32, used in developing a deep potential that predicts the phase diagram of Sn.  
+### Dataset authors  
+Tao Chen, Fengbo Yuan, Jianchuan Liu, Huayun Geng, Linfeng Zhang, Han Wang, Mohan Chen  
+### Publication  
+https://doi.org/10.1103/PhysRevMaterials.7.053603  
+### Original data link  
+https://www.aissquare.com/datasets/detail?pageType=datasets&name=Sn-SCAN  
+### License  
+LGPL-3.0-only  
+### Number of unique molecular configurations  
+6612  
+### Number of atoms  
+111768  
+### Elements included  
+Sn  
+### 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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+oid sha256:0d4ed9f7fe2e3dde59911d58cff5478a4d95f0b39b0487836fc43fffd5863aee
+size 5413242

ds.parquet

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+oid sha256:e931d254e62d0338c8c91f312e98a87ab3a63bba6a1cf8f0fc59dff7021f1feb
+size 16635