mp-721707/H6C3N4O3/harm

Harmonic properties

../../_images/fig_bandos_pr4150.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5641.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4150.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23963.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times7261.png

(a) Computation time