mp-625509/H3BrO/harm

Equation of state

../../_images/fig_bm3040.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5903.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8633.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5903.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25699.png

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

Summary

../../_images/fig_times10768.png

(a) Computation time