Constant temperature and constant pressure (NPT) Born-Oppenheimer AIMD (BOMD) simulations were performed with the CP2K package. I used a time step of 1 fs, Nose-Hoover chains thermostat for temperature control and a variable cell barostat by Martyna et al. to control pressure at 1 atm. All DFT simulations are performed using SCAN functional, double-zeta basis sets (DZVP-MOLOPT for Pb, I, C, N, H) and SCAN pseudopotentials (in CP2K) with a 560 Ry density cut-off. To parameterize the FA + molecule, I used a similar process described in the earlier studies by Ponder, Ren and co-workers. Gaussian 16 was used to carry out MP2/6-311G** level optimization of FA + and initial atomic multipoles were derived using Stone's original DMA procedure. Valence and vdW parameters of FA + were obtained via Tinker utilities. All inter-atomic potential based MD simulations were performed using a 2fs time-step with a multiple time-step algorithm , velocity rescaling thermostat and montecarlo barostat 71 implemented within Tinker9-GPU code.