mp-555808-2/Zn8B3H3O14/harm

Equation of state

../../_images/fig_bm4379.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8677.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12197.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8677.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28438.png

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

Summary

../../_images/fig_times15209.png

(a) Computation time