mp-24608/K2AlH2OF5/harm

Equation of state

../../_images/fig_bm6177.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12451.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16751.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12451.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212150.png

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

Summary

../../_images/fig_times21162.png

(a) Computation time