mp-29760-2/Ca10P6O25/harm

Equation of state

../../_images/fig_bm5522.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11305.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15286.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11305.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211021.png

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

Summary

../../_images/fig_times19299.png

(a) Computation time