mp-625739/AlH3O3/harm

Equation of state

../../_images/fig_bm3069.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5935.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8682.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5935.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25731.png

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

Summary

../../_images/fig_times10822.png

(a) Computation time