mp-720643/K2ZrSi3H2O10/harm

Harmonic properties

../../_images/fig_bandos_pr4305.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6046.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4305.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24118.png

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

Summary

../../_images/fig_times7684.png

(a) Computation time