Geoscience material structures prediction via CALYPSO methodology
Hermann Andreas †
High pressure water ice P21 at 2 TPa, interpreted in different ways: (a) as (H3O)+(OH)− visualized by ELF = 0.75 isosurface,[60] (b) as hcp-like packing of O atoms, visualized by quasi-six fold symmetry,[61] (c) as high-coordination phase beyond tetrahedral connectivity.[62] (d) Pressure evolution of O–H separations in the structure.[62]
