mp-541495-2/KYP4O12/harm

Equation of state

../../_images/fig_bm4761.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9519.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13329.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9519.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29280.png

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

Summary

../../_images/fig_times16562.png

(a) Computation time