mp-23612-2/K3B6BrO10/harm

Equation of state

../../_images/fig_bm6372.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12765.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17154.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12765.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212461.png

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

Summary

../../_images/fig_times21656.png

(a) Computation time