mp-15141-2/NaZr2ZnF11/harm

Equation of state

../../_images/fig_bm7302.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14598.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18977.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14598.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214217.png

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

Summary

../../_images/fig_times24296.png

(a) Computation time