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

• README.md: Description of the dataset
• structure.cif: Relaxed crystal structure of PSBS used in DFT calculations
• data_spin_polarized.zip: Spin-polarized DFT bandstructure presented in Fig. 8
• requirements.txt: Python requirements file for the used environment
• figs_theory1_bandstuc_model.ipynb: Plotting of bandstructure and model fitting to DFT data
• figs_theory2_JDOS.ipynb: Plotting of JDOS from DFT constant energy contours
• figs_theory3_PB_Bi_defect_Bi2Se3.ipynb: Plotting of QPI around Pb anti-site defect in Bi2Se3
• export_QPI.aiida: AiiDA export file of QPI analysis of Pb:Bi anti site defects in Bi2Se3
• data_bandstruc_JDOS.zip: Data for bandstructure and JDOS analysis
• ExperimentalData.zip: Experimental data underlying all figures given in .csv or .txt file format. Furthermore, the raw experimental data files are provided.