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.

The topmost folder "Computational-structures" folder contains four folders: Vaccum, Water-Environ,Nanotube,C6BN_12Quadrature . 

The folders in "Vaccum" folder contains three sub-folders: C3B, C3N, C6BN
-The CONTCAR file is structure of Intermediates on defect structures C3B doped with different transition metals under vaccum condition.
- `Vaccum/C3B` contains one folder: Super-cell-331, corresponding to CONTCAR files for super cell of 3*3*1
-- `Vaccum/C3B/Super-cell-331` contains two folders: Defect and O2ad, corresponding to CONTCAR files of defect system and O2-adsorption system.
---  `Vaccum/C3B/Super-cell-331/O2ad` contains 12 folders: 01-12, corresponding to CONTCAR files under different initial configurations.
---  `Vaccum/C3B/Super-cell-331/Defect` contains 3 folders: VB, VCB, VCC, corresponding to CONTCAR files with three types defects.
---- `Vaccum/C3B/Super-cell-331/Defect/VB` contains CONTCAR files of intermediate (O2, OOH) for 2 type metals 
---- `Vaccum/C3B/Super-cell-331/Defect/VCB` contains CONTCAR files of intermediate (O2, OOH) for 2 type metals 
---- `Vaccum/C3B/Super-cell-331/Defect/VCC` contains CONTCAR files of intermediate (O2, OOH) for 2 type metals
 
- `Vaccum/C3N` contains one folder: Super-cell-331, corresponding to CONTCAR files for super cell of 3*3*1
-- `Vaccum/C3N/Super-cell-331` contains one folders: Defect,corresponding to CONTCAR files of defect system
---`Vaccum/C3N/Super-cell-331/Defect` contains 3 folders: VN, VCN, VCC,corresponding to CONTCAR files with three types defects.
---- `Vaccum/C3N/Super-cell-331/Defect/VN` contains CONTCAR files of intermediate (O2, OOH) for 2 type metals 
---- `Vaccum/C3N/Super-cell-331/Defect/VCN` contains CONTCAR files of intermediate (O2, OOH) for 2 type metals 
---- `Vaccum/C3N/Super-cell-331/Defect/VCC` contains CONTCAR files of intermediate (O2, OOH) for 2 type metals 

- `Vaccum/C6BN` contains three folders: Defect, Kinetics and Pri-Cell-OPT.
--`Vaccum/C6BN/Defect` contains seven folders: VB, VC-1, VC-2, VCB, VCC, VCN and VN, corresponding 7 types defects. 
   Each defects folders involves O2-adsorption and metal-binding structural CONTCAR files, including 3d, 4d, 5d, s-metals and other metals.
--`Vaccum/C6BN/Pri-Cell-OPT`: CONTCAR files for the optimization of cell parameters. 
--`Vaccum/C6BN/Kinetics` contains 10 folders, corresponding to different K-points and snaps.


The folders in "Water-Environ" folder contains one sub-folder:
The CONTCAR file is structure of Intermediates on defect structures C6BN doped with different transition metals under water environment condition.

- `C6BN` folder contains five folders: 36H2O-1, 36H2O-2, 36H2O-Per-1, 36H2O-Per-2 and VCN-Ni-OPT. 
--- `C6BN/36H2O-1` contains 14 folders, corresponding to slow-grown MD simulations results with different setting.
--- `C6BN/36H2O-2` contains 5 folders, corresponding to slow-grown MD simulations results with different setting.
--- `C6BN/36H2O-Per-1` contains 14 folders, corresponding to slow-grown MD simulations results with different setting.
--- `C6BN/36H2O-Per-2` contains 14 folders, corresponding to slow-grown MD simulations results with different setting.

The folders in "Nanotube" folder contains four sub-folders: Armchair,Chiral,Zigzag and Dynamics-Nano

- `Armchair,Chiral,Zigzag`: Each folders contains 4 folders: NM-40, NM-60, NM-80 and NM-100. 
   The CONTCAR file is structure of catalyst structures with four different chirality indices.
- `Dynamics-Nano` contains five folders: A-NM-66-VN-Zn, Arm-Dynamics, C-NM-62-VN-Zn, Z-NM-60-VN-Zn and Extra.
   They corresponds to CONTCAR files with different types of Kinetic calculations.

The folders in "C6BN_12Quadrature" folder contains five sub-folders:

- `VCB,VCC,VCN,VN`: The CONTCAR file is structure of Orthorhombic C6BN catalyst model.
- `12Super`: It corresponds to super-cell calculations.