Description of Dataset

Used Python and AiiDA environment

• Python 3.12.7
• AiiDA v2.6.3
• For Python environment see requirements.txt

Overview of dataset

| Filename | Description | |-----------------------------------------|-------------------------------------------------------------| | requirements.txt | Python environment used here | | structure.cif | Relaxed crystal structure of PSBS | | figs_theory1_bandstruc_model.ipynb | Analysis and plotting of bandstructure and model fitting | | figs_theory2_JDOS.ipynb | Joint density of states analysis | | figs_thery3_Pb_Bi_defect_Bi2Se3.ipynb | QPI simulaiton of Pb_Bi antisite defect | | export_QPI.aiida | AiiDA dataset used in QPI analysis of Pb_Bi antisite defect | | data_spin_polarization.zip | Spin-resolved bandstructure from DFT | | data_bandstruc_JDOS.zip | Data for bandstructure and JDOS analysis |

Note: To rerun the plotting in figs_theory1_bandstruc_model.ipynb and figs_theory2_JDOS.ipynb, you need to unzip the data_bandstruc_JDOS.zip folder.