This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• Formation_energy_and_XRD.tar.gz: Archive containing formation energy and XRD simulation data for all studied CIS polytypes
• Raman_spectra.tar.gz: Archive containing data used for Raman simulation (both secondary phases and selected CIS polytypes)
• CH_vs_CA_structures.py: Python script for marking CH-type coordinated Cu atoms and calculation of CA-type fraction
• Raman.py: Python script for plotting Raman spectra
• XRD.py: Python script for simulation and plotting of powder XRD
• README.dat: Detailed description of the files