mp-707424/Al2H12Se3O15/harm

Equation of state

../../_images/fig_bm2146.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4252.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5910.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4252.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24065.png

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

Summary

../../_images/fig_times7542.png

(a) Computation time