mp-18661-2/KYP4O12/harm

Equation of state

../../_images/fig_bm6783.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13580.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17940.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13580.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213208.png

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

Summary

../../_images/fig_times22830.png

(a) Computation time