File Name : figure_s1.tif

Caption : fig. s1. temporal evolution of major decomposition products including (a) h₂o, (b) co, (c) o₂, (d) no, (e) no₂, and (f) h₂ for different tncbne isomers.

File Name : figure_s2.tif

Caption : fig. s2. (a) time evolution of the total molecule generation rate (xmol)for different isomers and tnt; (b) comparison of the molecule generation rate at 0.6 ps (x0.6), detonation velocity1 (vdet), and chapman–jouguet pressure1 (pcj) among different isomers and tnt.