mp-757388/PH6NO4/harm

Equation of state

../../_images/fig_bm1436.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3153.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4135.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3153.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22972.png

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

Summary

../../_images/fig_times5455.png

(a) Computation time