mp-4759/ZrTe3O8/harm

Equation of state

../../_images/fig_bm5084.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10134.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14080.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10134.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29886.png

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

Summary

../../_images/fig_times17567.png

(a) Computation time