mp-560934-2/Na2Zn5P4O16/harm

Equation of state

../../_images/fig_bm3962.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7604.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10685.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7604.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27367.png

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

Summary

../../_images/fig_times13450.png

(a) Computation time