mp-758597/K2TiSi3H2O10/harm

Harmonic properties

../../_images/fig_bandos_pr2999.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3817.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2999.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22819.png

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

Summary

../../_images/fig_times5117.png

(a) Computation time