mp-541601-2/KPrP4O12/harm

Equation of state

../../_images/fig_bm4766.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9531.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13342.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9531.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29292.png

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

Summary

../../_images/fig_times16583.png

(a) Computation time