mp-6903-2/Na2Ca4ZrNbSi4O17F/harm

Harmonic properties

../../_images/fig_bandos_pr6210.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9074.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6210.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26001.png

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

Summary

../../_images/fig_times11293.png

(a) Computation time