mp-4906-2/Te2SO7/harm

Equation of state

../../_images/fig_bm5101.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10168.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14110.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10168.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29920.png

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

Summary

../../_images/fig_times17615.png

(a) Computation time