Data and analysis for "BTE calculations for characterizing conductivity in organic semiconductors: case study with DATZAA polymorphs"

These are the data and analysis associated with manuscript"BTE calculations for characterizing conductivity in organic semiconductors: case study with DATZAA polymorphs". The data is broadly divided into Gaussian16 and Crystal17 calculations with the respective software.For Gaussian16, a cleaned snapshot of the submission directory is provided.For Crystal17, the cleaned output directory from geometry optimization and atomic frequency calculations, with subsequent post-processing, is provided. The analysis is one directory, containing a copy of all relevant data files from the data directory, and the jupyter notebooks used to generate figures and parameters. Two python scripts in analysis directory are highlighted:-- integrate_C17_DOS.py : for integrating Crystal DOS files for counting charge under a Fermi-Dirac occupation.-- crystalGUI2LayersOfStacksOfMolecules.py : an example for manipulating Crystal fort.34 output files to generate .xyz files. The directories were compressed into a .zip file on Windows 11.