mp-626587-2/AlH3O3/harm

Equation of state

../../_images/fig_bm2940.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5794.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8435.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5794.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25590.png

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

Summary

../../_images/fig_times10550.png

(a) Computation time