mp-18964/K3NaCr2O8/harm

Equation of state

../../_images/fig_bm6818.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13652.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18021.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13652.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213280.png

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

Summary

../../_images/fig_times22927.png

(a) Computation time