mp-727391/NaCaP3O6/harm

Equation of state

../../_images/fig_bm2118.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4214.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5810.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4214.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24027.png

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

Summary

../../_images/fig_times7441.png

(a) Computation time