mp-18361-2/K7NbAs4/harm

Equation of state

../../_images/fig_bm6934.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13853.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18249.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13853.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213481.png

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

Summary

../../_images/fig_times23228.png

(a) Computation time