mp-560721-2/NaCaBeSi2O6F/harm

Equation of state

../../_images/fig_bm3951.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7556.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10625.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7556.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27320.png

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

Summary

../../_images/fig_times13373.png

(a) Computation time