mp-554659/H12C5N2O/harm

Harmonic properties

../../_images/fig_bandos_pr9046.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12754.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9046.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28808.png

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

Summary

../../_images/fig_times15837.png

(a) Computation time