mp-541081-2/NaMg2H3S2O8/harm

Equation of state

../../_images/fig_bm4731.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9471.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13248.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9471.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29232.png

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

Summary

../../_images/fig_times16472.png

(a) Computation time