mp-24195-2/MgP2H16O10/harm

Equation of state

../../_images/fig_bm6110.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12362.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16592.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12362.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212061.png

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

Summary

../../_images/fig_times20980.png

(a) Computation time