mp-740746/NaH2BrO5/harm

Equation of state

../../_images/fig_bm2045.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4121.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5578.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4121.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23934.png

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

Summary

../../_images/fig_times7196.png

(a) Computation time