The folders 'DFT optimized structures' contain Co-MFI structures sampled using the appropriate 
Machine Learning Potential and subsequently optimized with DFT (PBE level). 
Structures for five 2Al and 4Al configurations (discussed in the main text) are given in sub folders.
The numbering of each 2Al or 4Al configuration follows the same convention as the main text.

The "Raman calculations" folder contains DFT optimized structures and vibrational modes visualized via Gaussian software.

The 'MLP training' folder contains initial structures used for training the 
machine learning potentials (described in the main text and Table S1-3, SI). A sample code for 
on the fly training usning FLARE (FLARE_On_The_Fly(OTF)_MLP_Training.py) is also given.

