Notably, the barostat was applied to all stress components, maintaining their values at zero throughout the simulation. For each timestep, we adjusted temperature and pressure, setting their relaxation times to 100 and 1000 times the timestep, respectively. To stabilize initial fluctuations in temperature and pressure, a series of five linked thermostats and barostats were used. For enhanced accuracy in NPT integration, both thermostat and barostat updates were subdivided into 100 discrete steps. To constrain the rotational degrees of freedom of a specific bond in the organic cations, the two atoms forming the bond are treated as a single rigid body using the "fix rigid" command in LAMMPS. At each timestep, the total force and torque on each rigid body are calculated by summing the forces and torques on its constituent particles. The coordinates, velocities, and orientations of the atoms in each rigid body are then updated accordingly, ensuring that the entire body moves and rotates as a single entity. All three torque components and all three rotational velocities are then set to zero, fully constraining the bond or rigid body's rotation. It should be noted that it is essential to adjust the total number of degrees of freedom after creating the rigid bodies to maintain the system at the target temperature, similar to a simulation without constraints or rigid bodies.