mp-532768-2/YZr5Si5PO24/harm

Equation of state

../../_images/fig_bm4820.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9671.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13523.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9671.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29432.png

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

Summary

../../_images/fig_times16820.png

(a) Computation time