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Previous studies have shown that the design of cocrystal explosives is one of the most promising approaches to decrease the sensitivity and maintain the detonation performance of existing explosives. As is well-known, octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) is a high energy density material (HEDM). But the application of HMX is limited, due to its high sensitivity. Thus, an insensitive explosive 5-nitro-1,2,4-triazol-3-one (NTO) is proposed as a cocrystal former (CCF) to cocrystallize with HMX in the present work. The binding energies, heat of formations (HOFs), thermodynamic properties, atoms in molecules, and natural bond orbital analysis of four HMX/NTO complexes have been calculated using density functional theory methods, including meta-hybrid functional (M062X) and dispersion-corrected density functionals (B97D, ωB97XD). In addition, the crystal structure of HMX/NTO cocrystal has been investigated using Monte Carlo simulation and first principles methods. The HMX/NTO cocrystal is most likely to crystallize in triclinic crystal system with P 1 space group, and corresponding cell parameters are Z = 2, a = 9.06 Å, b = 8.19 Å, c = 10.27 Å, α = 81.94°, β = 98.42°, γ = 82.03°, and ρ = 1.92 g/cm3. The detonation velocity and detonation pressure of HMX/NTO cocrystal are 8.73 km/s and 35.14 GPa, respectively, a little lower than those of HMX. Finally, bond dissociation energies (BDEs) of the weakest trigger bond in HMX/NTO complexes are calculated. The results show that HMX/NTO complexes are thermally stable and meet the thermal requirement of HEDMs (BDE > 120 kJ/mol). © 2012 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]