To get insight into mechanism of MC behavior under isotropic compression, we conducted the pressuredependent structural simulation in DCzPy crystal based on the first principles plane-wave pseudopotential density functional theory. The Crystal Explorer 3.1 program was used to visualize and analyze intermolecular interactions in the crystal structures of DCzPy at different pressure. It is found that the distances between adjacent molecules get closer with increasing pressure (Fig. ). When the pressure is beyond 1 GPa, these distances of