mp-734137/H9C2N7O6/harm

Equation of state

../../_images/fig_bm2030.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4087.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5503.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4087.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23900.png

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

Summary

../../_images/fig_times7118.png

(a) Computation time