Supporting information for: "Impacts of the Imidazolate Linker Substitution (CH3, Cl or Br) on the Structural and Adsorptive Properties of ZIF-8"

<p>Simulation output for each system in a .tar.xz file, containing four files:</p><ul><li>*.pos.xyz: trajectory in XYZ format</li><li>*.vel.xyz: velocities at each step in XYZ format</li><li>*.frc.xyz: forces at each step in XYZ format</li><li>*.stress: stress matrix at each step</li></ul><p>Initial conformation for ab initio simulations are provided as .pdb files.</p>