Add cathode_materials_for_rechargeable_Ca_batteries_CM2021 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: cathode materials for rechargeable Ca batteries CM2021
+---
+### <details><summary>Cite this dataset </summary>Dompablo, M. E. A., and Casals, J. L. _cathode materials for rechargeable Ca batteries CM2021_. ColabFit, 2023. https://doi.org/10.60732/49ecd7c5</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_s00e64z80ujy_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+cathode materials for rechargeable Ca batteries CM2021  
+### Description  
+Data from the publication "Enlisting Potential Cathode Materials for Rechargeable Ca Batteries". The development of rechargeable batteries based on a Ca metal anode demands the identification of suitable cathode materials. This work investigates the potential application of a variety of compounds, which are selected from the In-organic Crystal Structural Database (ICSD) considering 3d-transition metal oxysulphides, pyrophosphates, silicates, nitrides, and phosphates with a maximum of four different chemical elements in their composition. Cathode perfor-mance of CaFeSO, CaCoSO, CaNiN, Ca3MnN3, Ca2Fe(Si2O7), CaM(P2O7) (M = V, Cr, Mn, Fe, Co), CaV2(P2O7)2, Ca(VO)2(PO4)2 and α-VOPO4 is evaluated throughout the calculation of operation voltages, volume changes associated to the redox reaction and mobility of Ca2+ ions. Some materials exhibit attractive specific capacities and intercalation voltages combined with energy barriers for Ca migration around 1 eV (CaFeSO, Ca2FeSi2O7 and CaV2(P2O7)2). Based on the DFT results, αI-VOPO4 is identified as a potential Ca-cathode with a maximum theoretical specific capacity of 312 mAh/g, an average intercalation voltage of 2.8 V and calculated energy barriers for Ca migration below 0.65 eV (GGA functional).  
+### Dataset authors  
+M. Elena Arroyo-de Dompablo, Jose Luis Casals  
+### Publication  
+http://doi.org/10.1038/s41598-019-46002-4  
+### Original data link  
+https://doi.org/10.24435/materialscloud:3n-e8  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+10839  
+### Number of atoms  
+1034708  
+### Elements included  
+Ca, Co, Fe, Mn, N, Ni, O, P, S, Si, V  
+### 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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+size 24599710

cs/cs_0.parquet

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+oid sha256:cbca6c04498207c1ce4577ec3343fc87822efbc445d42b055bdd29e22e7838a4
+size 9740

cs_co_map/cs_co_map_0.parquet

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+oid sha256:28d2ef98084ba4c68e442b961e3c6bc283e2a141cac569cb729880284d8dddb9
+size 140394

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:1d0ef70d43762b48fabffe0593a497ae104c10554705e395f73bfe8df37232a7
+size 21895