mp-29251-2/Te6Br2O11/harm

Equation of state

../../_images/fig_bm5596.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11464.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15454.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11464.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211180.png

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

Summary

../../_images/fig_times19536.png

(a) Computation time