Calculation results are sorted into PBE.tar and PBE0.tar files (based on the level of theory used).
 
In both of the .tar files the calculations are sorted into folders based on the defect type:
   ---> Cu-substitutions
   --->  I-substitutions
   --->        Intrinsic
   --->    Interstitials  (PBE-level only)

Within these categories, the subfolders specify the exact type of defect.
Naming hierarchy is based on PYCDT: https://doi.org/10.1016/j.cpc.2018.01.004

     e.g. sub_1_Ag_on_Cu denotes a silver substitutional on the first possible Cu-site. 
     (In the case of CuI all substitutional sites are equivalent in the unit crystal, so there is only one site)

For every charge state Q of a given defect a new-subfolder (charge_Q) is created. Containing:
   VASP input files necessary to reproduce the calculations:
   --->  POSCAR (the geometry file) 
   --->  INCAR  (calculation parameters)
   --->  KPOINTS (k-point grid used)
   --->  POTCAR (contains only the names of the POTCAR files, to comply with VASP licence requirements)
   Our obtained VASP output files:
   --->  vasprun.xml  (full calculation output in .xml format)
   --->  OUTCAR       (full calculation output in human readable format)
   --->  DOSCAR       (density of states file)
   --->  EIGENVAL     (eigenvalues at selected KPOINTS)

For the higher level of theory (PBE0 - hybrid-functional) only the relevant defects were re-calculated.
As relevant defects we considered those elements that are suitable for producing n-type or p-type doping in CuI,
without negatively effecting the transparency of this material.

For further information, please see the corresponding publication for more details:
DOI: 10.1039/c9cp02711d