---
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.  
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<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)