《表2 笼型-RDX可能晶型的晶胞参数》

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《"高能量密度化合物2,4,7,9,11,12-六硝基-2,4,7,9,11,12-六氮杂-四环[8.4.0.0~(3,8).0~(5,6)]十二烷的理论研究（英文）"》

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the same are presented in Tab.2.For cage-RDX，the lowest energy is-344.19 k J·mol-1·cell-1with Pna21space group.Therefore，the title compound tends to exist in the Pna21group（Fig.2）because the most stable polymorph usually possesses the least Gibbs free energy（or energy at 0 K).The corresponding lattice pa-rameters are Z=4，a=14.705，b=7.416，c=12.055andρ=2.214 g·cm-3.We carefully compared the density of CL-20 predicted from the Compass force field （2.173 g·cm-3）and from the volume inside an electron density contour of 0.001 e·Bohr-3using Monte Carlo method (2.040 g·cm-3）with the experimental value （2.035 g·cm-3）.For CL-20，the value predicted from the molecular structure is closer to the experimental one.Therefore，we believe 2.020 g·cm-3obtained using Monte Carlo method from the volume inside an electron density contour of 0.001 e·Bohr-3for cage-RDX is more reliable.