Space Group Approximation of a Molecular Crystal by Classifying Molecules for Their Electric Potentials and Roughness on Their Inertial Ellipsoid Surface

Figure 1

(a) Inertial ellipsoid IE reduced to a cube, only for clarity in this figure, with the 26 points on its surface. The 26 (L, M, S) coordinates: (1−1−1 1−10 1−11 10−1 100 101 11−1 110 111 0−1−1 0−10 0−11 00−1 001 01−1 010 011 −1−1−1 −1−10 −1−11 −10−1 −100 −101 −11−1 −110 −111). (b) HEPJER molecule into its inertial ellipsoid with the 8 points for S = 0. (c) Distribution of 26 potentials and 26 concavities of HEPJER on his inertial ellipsoid, from (1−1−1) to (−111).

(a)

(b)

(c)