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

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