The data is stored in the `data.xlsx` file and `data` folder, where the naming convention for each folder is `TM-C4N3`. All folder contains all files:

- `CONTCAR`: The optimized structure file acquired by the vasp software we use, which saves the structure information in vasp format.
- `BAND.dat`: The band structure file.
- `vasprun.xml`: The calculation result of PDOS.


Ti-C4N3 folder contains three folders, where the naming for folders are CO2RR, CONTCAR-T, TDDFT. 

The folders in CO2RR folder contains three folders:

- `IS`: The CONTCAR file is structure of initial state of every step reactive process.
- `TS`: The CONTCAR file is structure of transition state of every step reactive process.
- `FS`: The CONTCAR file is structure of final state of every step reactive process.

The naming convention for each folder is `<temperature>` in the `CONTCAR-T` folder. All folder contains two files:

- `CONTCAR`: The optimized structure file. 
- `BAND.dat`: The band structure file. 

TDDFT folder contains all files:

- `Hirshfeld-light-0k`: The charge of each atom at each step at 0k under light.
- `Hirshfeld-light-300k`: The charge of each atom at each step at 300k under light.
- `Hirshfeld-no-light-300k`: The charge of each atom at each step at 300k under no light.