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Photochemical Anisotropy and Direction-Dependent Optical Absorption Properties in Semiconductors
C. Ricca and   U. Aschauer
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The data in the paper can be reproduced executing (sequentially) the jupyter notebook OpticalAbsorption.ipynb. 

The jupyter notebook should explain the directory structure sufficiently and allow the reader to follow the post-processing.
The tables and pictures in the jupyter notebook files report the same numbering of the tables/figures one can find in the paper. 
OpticalAbsorption.ipynb  is written in python 3 and shows how the directiond-dependent  optical absorption maps and the bandstructure plots were obtained.


ABBREVIATIONS:
"c" stands for cubic
"h" stands for hexagonal
"t" stands for tetragonal
"z" stands for zinc-blend-type
"A-TiO2" stands for anatase
"R-TiO2" stands for rutile



FOLDERS CONTENT:
1) ./parsing_output_py3 contains all the python scripts used to process the data
2) For each material, we created a folder with the name gived by its chemial formula. Each of this folder contains:
    a) a folder called OPT with the results of the strutural optimization of the primitive unit cell.
       The OPT folder contains as well a folder called LOPTICS_NOISYM with the calculation of the optical properties.
       The LOPTICS_NOISYN contains as well the "bandstructure" folder with the BANDS_* subfolders with  the results of the 
       bandstructure calculations for different branches. 
    b) a folder called  OPT_conv with one single point calculation on the conventional cell of the material (optional)