mp-570548/NaPr4I7N2/harm

Equation of state

../../_images/fig_bm3650.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6823.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9788.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6823.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26608.png

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

Summary

../../_images/fig_times12244.png

(a) Computation time