mp-643070/Ca4Mg3H14/harm

Equation of state

../../_images/fig_bm2667.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5471.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7874.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5471.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25276.png

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

Summary

../../_images/fig_times9899.png

(a) Computation time