Extended Data Fig. 1: Phase III quantum structure.
From: Black metal hydrogen above 360 GPa driven by proton quantum fluctuations
Average nuclear positions of phase III (C2/c symmetry group) after the relaxation with quantum effects, both on the cell and the atoms within the BLYP functional. All the Wyckoff positions are 8f. Only symmetry nonequivalent atoms in crystal coordinates are given. The lattice parameters are given in Angstrom and angles in degrees. The structures are in the conventional monoclinic cell. The data in the primitive cell of Fig. 1 in the main text are obtained as 4a2 = A2 + B2, c = C and gamma= arctan(A/B).
