The calculated equation of state compared with the experimental data (Refs. 4 and 12).
(a)–(c) The predicted , , and structures of . (d)–(f) The predicted structures of , , and with space groups , , and , respectively. The large and small spheres represent C and H atoms, respectively.
Enthalpy curves (relative to our predicted phase) for as a function of pressure without the zero-point corrections.
The phase diagram of as a function of pressure and temperature. The solid lines are phase boundaries of different structures. The melting line of (the dashed-dotted line) (Ref. 10) and (the dotted line) (Ref. 37), and Uranus/Neptune adiabats (the dashed line) (Ref. 44) are also shown.
The zero-point vibrational energies (, electron volts/formula unit) for C (diamond), , , , , and at 200 GPa.
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