mp-604120-2/PH6NO4/harm

Equation of state

../../_images/fig_bm3307.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6263.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9125.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6263.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26053.png

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

Summary

../../_images/fig_times11371.png

(a) Computation time