mp-24336-2/MgH4Cl2O2/harm

Equation of state

../../_images/fig_bm6130.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12389.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16639.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12389.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212088.png

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

Summary

../../_images/fig_times21035.png

(a) Computation time