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(a) Dihedral angles with reference to the initially planar g-C6N9H3·HCl structure as a function of pressure.Here the dihedral angle changes are shown with reference to the fully relaxed and thermodynamically stable ILB0 or ILB1 states at each pressure. The structural phase transformation occurs at 47 GPa. (b) Displacement of the Cl− ions along the c axis relative to the initial graphitic planes within the calculated ILB0 structure.
