mp-676934/KCaNdP2O8/harm

Equation of state

../../_images/fig_bm2504.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5078.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7188.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5078.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24883.png

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

Summary

../../_images/fig_times9090.png

(a) Computation time