Electronic structure fingerprints of nickel-cobalt-manganese oxide from x-ray spectroscopy and high-throughput ab initio calculations

AiiDA archives of the calculations presented in the paper "Electronic structure fingerprints of nickel-cobalt-manganese oxide from x-ray spectroscopy and high-throughput ab initio calculations".

• structures_and_general_info.aiida: The "EnumlibCalcJob" to generate the structural candidates, the resulting initial structures and AiiDA "Dict" nodes containing the mapping of the different steps (via their corresponding uuid) to each structure.
• pre_optimization.aiida: The relevant calculations to perform the pre-relaxation.
• optimization.aiida: The relevant calculations to perform the final structural optimization.
• electronic_structure.aiida: The bandstructure and DOS/PDOS calculations. All preliminary calculations such as SCF and NSCF calculations to obtain the eigenvalues are included as well.

Finally, the Pandas DataFrame containing the PDOS for each site of all the structures (resolved into orbital and spin contributions) which builds the foundation for the presented analysis is stored in the `pickle` format in `pdos_all.pckl`.