mp-24570-2/Be3As2H4O10/harm

Equation of state

../../_images/fig_bm6170.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12444.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16736.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12444.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212143.png

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

Summary

../../_images/fig_times21146.png

(a) Computation time