Figure 5: Mechanism of polymerization of hydrazoic acid (from molecular to polymeric P21/c N3H) revealed by the VC-NEB method.
From: Diverse Chemistry of Stable Hydronitrogens, and Implications for Planetary and Materials Sciences
A unit cell with 32 atoms was used during the pathway calculation. Only one layer of N3H structures during the phase transition is shown at specific images.
