mp-14401-2/NaCaPO4/harm

Equation of state

../../_images/fig_bm7403.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14795.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19165.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14795.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214413.png

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

Summary

../../_images/fig_times24563.png

(a) Computation time