The deformation is applied in a discrete and quasistatic fashion. The simulation box is deformed in the ẑ direction within a time period of τ d = 3 ns by an amount of δL = 0.15 nm and δL = 0.175 nm for compression and expansion, respectively under a constantvolume ensemble while maintaining the temperature at T = 300K with a timestep of 1 fs. Once the box height is reached the prescribed value L to obtain the prescribed strain, λ = (L -L 0 )/L 0 ≡ ∆L/L 0 , the pressure control is switched on; the pressure in the unconstrained x and ŷ directions are P x ≈ P y ≈ 1.0 atm while the pressure along the ẑ-axis is determined by the mechanical equilibrium. The simulation in each deformation ratio is run for a time period of τ e ≈ 50 ns or more with a timestep of 2 fs. For the data analyses, only last 25 ns of these simulations are considered. At the maximum compression, the dimensions of the simulation box are L z = 5.15 nm and L x = L y ≈ 6.72 nm, and at the maximum stretching, L z = 9.5 nm and L x = L y ≈ 5.0 nm (see Figure ).