The data is stored in the `data` folder, where the naming convention for each folder is `<uniqueID>_<formula>`. Each folder contains three files:

- `geometry.in`: The input file accepted by the FHI-aims software we use, which saves the molecular structure information.
- `POSCAR`: The structure file in vasp format.
- `raman.data`: The calculation result, where the first column is the frequency of the Raman spectrum and the second column is the Raman intensity.