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Figure 6
Energy framework of (I)[link] as viewed down along the a-axis direction, showing the (a) electrostatic potential force, (b) dispersion force and (c) total energy diagrams. The cylindrical radii are proportional to the relative strength of the corresponding energies and they were adjusted to the same scale factor of 50 with a cut-off value of 5 kJ mol−1 within 4 × 4 × 4 unit cells.

ISSN: 2056-9890
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