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Figure 1
(a) Crystal structure of CaB6 (space group [Pm\bar 3m]); unit-cell box is shown by black lines, B—B bonds by grey lines. (b) Reference ED and (c) reference ED Laplacian distributions of CaB6 in the (200) and (110) planes with molecular graph; Γi (rank, signature) enumerates and classifies the crystallographically independent ED critical points; ED isoline steps at 0.01 e bohr−3, ED Laplacian isoline steps of 0.05 e bohr−5.

ISSN: 2053-2733
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