mp-677015/Na3Sm17Si12O50F2/harm

Harmonic properties

../../_images/fig_bandos_pr5087.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7200.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5087.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24892.png

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

Summary

../../_images/fig_times9102.png

(a) Computation time