mp-758337-2/Ca2P6O17/harm

Harmonic properties

../../_images/fig_bandos_pr3246.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4298.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3246.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23065.png

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

Summary

../../_images/fig_times5628.png

(a) Computation time