mp-707540/ZrP2H2O8/harm

Equation of state

../../_images/fig_bm2150.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4263.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5927.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4263.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24076.png

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

Summary

../../_images/fig_times7561.png

(a) Computation time