mp-23709-2/MgAl2H8/harm

Equation of state

../../_images/fig_bm6396.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12811.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17202.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12811.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212507.png

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

Summary

../../_images/fig_times21720.png

(a) Computation time