Dataset and Model for "Understanding the limits to short-range order suppression in many-component disordered rock salt lithium-ion cathode materials"

Data and Model For "Understanding the limits to Short-range order Suppression in Many-Component Disordered Rock Salt Lithium-ion Cathode Materials"

Paper DOI: 10.1039/D3TA02088F

Raw data (VASP calculations) and production model for the associated paper.

- `cluster_expansions` contains the final model used for the analysis in the
   paper. The model can be loaded using the `icet` cluster expansion package
   using 

   ```
   from icet import ClusterExpansion # requires the icet python package

   ce = ClusterExpansion.read("cluster_expansion.ce")
   ```

   see the icet docs for how to manipulate this object: https://icet.materialsmodeling.org/

- `raw_data` contains the data used to fit the model. The calculation data
   contains the raw vasp calculations in tar.gz files, and each training
   generation has an associated `.json` files. The files contain Pymatgen
   ComputedStructureEntry objects. Probably the easiest way to load these 
   into a python script is 

   ```
   from monty serialization import loadfn # requires the monty package

   training_data = loadfn("calculation_data.json")
   ```

- element references contains VASP calculations (stored as above) for 
  the elemental reference calculations used to determine the formation
  energies of the training structures