mp-14482-2/SrNb6O16/harm

Equation of state

../../_images/fig_bm7415.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14816.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19186.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14816.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214434.png

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

Summary

../../_images/fig_times24593.png

(a) Computation time