Add WBe_PRB2019 files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+- config_name: configuration_sets
+  data_files: "cs/*.parquet"
+- config_name: config_set_mapping
+  data_files: "cs_co_map/*.parquet"
+license: cc-by-4.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: WBe PRB2019
+---
+### <details><summary>Cite this dataset </summary>Wood, M. A., Cusentino, M. A., Wirth, B. D., and Thompson, A. P. _WBe PRB2019_. ColabFit, 2023. https://doi.org/10.60732/7500db4b</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_yq2whjjndyq5_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+WBe PRB2019  
+### Description  
+This data set was originally used to generate a multi-component linear SNAP potential for tungsten and beryllium as published in Wood, M. A., et. al. Phys. Rev. B 99 (2019) 184305. This data set was developed for the purpose of studying plasma material interactions in fusion reactors.  
+### Dataset authors  
+Mitchell A. Wood, Mary Alice Cusentino, Brian D. Wirth, Aidan P. Thompson  
+### Publication  
+https://doi.org/10.1103/PhysRevB.99.184305  
+### Original data link  
+https://github.com/FitSNAP/FitSNAP/tree/master/examples/WBe_PRB2019  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+25055  
+### Number of atoms  
+524332  
+### Elements included  
+Be, W  
+### 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 sha256:1c8d0a833a5522556320ad0de0e3c70d4c7d45e963e1a4c780c8bed74695e065
+size 23193882

cs/cs_0.parquet

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+oid sha256:57925dbef4f34057b4512ade7930c8117d5fd3ab85c1cc8a733fa64ea834d64e
+size 10131

cs_co_map/cs_co_map_0.parquet

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+oid sha256:0bf7645dc49d450d410b854d61e62eaa0ef11834e101db7725f0d4dc293ff2bb
+size 299697

ds.parquet

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+size 17139