mp-29265-2/Nd2S3O12/harm

Equation of state

../../_images/fig_bm5599.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11469.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15461.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11469.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211185.png

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

Summary

../../_images/fig_times19544.png

(a) Computation time