mp-6058-2/K2NaScF6/harm

Equation of state

../../_images/fig_bm3527.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6616.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9501.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6616.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26406.png

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

Summary

../../_images/fig_times11866.png

(a) Computation time