mp-23934/PH6NO4/harm

Equation of state

../../_images/fig_bm6251.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12560.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16904.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12560.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212258.png

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

Summary

../../_images/fig_times21350.png

(a) Computation time