mp-560358-2/Zr2P2O9/harm

Equation of state

../../_images/fig_bm3926.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7476.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10526.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7476.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27240.png

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

Summary

../../_images/fig_times13245.png

(a) Computation time