Interface Symmetry and Electrostatic Stabilization of Strain-Resilient Janus Heterobilayers for Flexible Piezotronics

Directory structure: Each material system is stored in its own top-level folder (`Structure_i`). Within each structure folder, subdirectories named `strain_val` correspond to different applied strain values. For every strain case, the workflow includes geometry relaxation, Bader charge analysis, and single-point calculations for electronic, and piezoelectric properties. Standard VASP output files (`INCAR`, `POSCAR`, `CONTCAR`, `KPOINTS`, `OUTCAR`, and `vasprun.xml`) are stored in each calculation directory, while the Bader charge data is contained in `ACF.dat`. Structure_1/├── strain_val1/│ ├── relaxation/│ │ ├── INCAR│ │ ├── POSCAR│ │ ├── CONTCAR│ │ ├── KPOINTS│ │ ├── OUTCAR│ │ └── vasprun.xml│ ││ ├── bader_charge/│ │ ├── INCAR│ │ ├── POSCAR│ │ ├── CONTCAR│ │ ├── KPOINTS│ │ ├── OUTCAR│ │ ├── vasprun.xml│ │ └── ACF.dat│ ││ └── single_point/│ ├── bands/│ │ ├── INCAR│ │ ├── POSCAR│ │ ├── CONTCAR│ │ ├── KPOINTS│ │ ├── OUTCAR│ │ └── vasprun.xml│ ││ ├── effective_mass_K/│ │ ├── INCAR│ │ ├── POSCAR│ │ ├── CONTCAR│ │ ├── KPOINTS│ │ ├── OUTCAR│ │ └── vasprun.xml│ ││ ├── effective_mass_Q/│ │ ├── INCAR│ │ ├── POSCAR│ │ ├── CONTCAR│ │ ├── KPOINTS│ │ ├── OUTCAR│ │ └── vasprun.xml│ ││ ├── effective_mass_G/│ │ ├── INCAR│ │ ├── POSCAR│ │ ├── CONTCAR│ │ ├── KPOINTS│ │ ├── OUTCAR│ │ └── vasprun.xml│ ││ └── piezo/│ ├── INCAR│ ├── POSCAR│ ├── CONTCAR│ ├── KPOINTS│ ├── OUTCAR│ └── vasprun.xml│├── strain_val2/├── strain_val3/└── ...