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.