The mechanical properties -bulk (K), shear (G), and young (E) moduli -were estimated from the elastic tensors calculated using molecular simulation. The detailed method is presented in the Supporting Information (section 3). The upper, lower, and average moduli were estimated based on the Voigt (V), Reuss (R), and Hill approaches (H), respectively. Also, eigenvalues of the elastic matrix were evaluated, and thus Born's stability criteria were used to examine the stability of the frameworks. In addition to the elastic tensors approach, the bulk modulus can be calculated using energyvolume equation of state, which produced comparable results to that obtained from the elastic tensors as demonstrated in the Supporting Information (section 4). All simulations were conducted using the LAMMPS codes. Simulation scripts were generated using lammps-interface code, based on the force field UFF4MOF to describe the interactions between atoms.