Dataset: Utilization of Novel (KNbO3)1-x(Ba2FeNbO6)x (x = 0.1, 0.2, 0.3) Solid Solutions for Efficient Photo-assisted Fenton Degradation of Methylene Blue Dye

Supplemental information containing the inputs and outputs of all DFT calculations performed as part of this work.

This archive contains the following scripts:

defects_workup.py: a Python script for processing all calculations in a given folder. It extracts the total energy, estimated SCF accuracy (for non-converged results), and convergence status (true/false) for all cases found in each subfolder. For converged calculations, the mean Ba-Ba distance and its standard deviation as well as the mean Ba-Fe distance and its standard deviation is calculated. 

bands_plotter.ipynb: a Jupyter notebook for band structure analysis.

ase_rdf.ipynb: a Jupyter notebook for bond distance vs energy analysis

Furthermore, the following data is included:

3x2x2.json: the output json file generated for the 3x2x2 dataset using defect_workup.py

3x2x2.7z: a compressed folder containing the 3x2x2 dataset with QE input and output files.

3x2x2-v2.7z: a compressed dataset containing some supplementary calculations used in band plotting.