mp-625614-2/H9BrO4/harm

Equation of state

../../_images/fig_bm3050.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5913.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8649.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5913.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25709.png

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

Summary

../../_images/fig_times10787.png

(a) Computation time