mp-543040-2/Ga2Te3H6O12/harm

Equation of state

../../_images/fig_bm4709.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9369.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13141.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9369.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29131.png

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

Summary

../../_images/fig_times16329.png

(a) Computation time