Extended Data Fig. 5: Atomic trajectories and free energy of \({\boldsymbol{P}}\bar{{\bf{6}}}{\bf{2}}{\boldsymbol{c}}\).
From: Ultrahigh-pressure crystallographic passage towards metallic hydrogen
(a) Atomic trajectory of H from MD simulations with a total time of 2 ps. (b) Atomic trajectory of H from PIMD simulations with a total time of 2 ps. Red and purple dots represent atomic trajectory in G1 and G2 layers, respectively. Blue dots represent atomic trajectory in B layers. (c) Free energies of the P\(\bar{6}2\)c, Cmca-4 and I41/amd structures relative to C2/c−24 at 250 GPa using the phonon DOS derived from MD simulations. The shaded region indicates the error range through comparison with results obtained from static phonon calculations.
