mp-23887-2/MgH12SO9/harm

Equation of state

../../_images/fig_bm6234.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12539.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16871.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12539.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212237.png

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

Summary

../../_images/fig_times21312.png

(a) Computation time