“…[41,42]). In CTIM-3, a basic cluster can be expressed by nine-integer indexes of (N, n 1 , n 2 , n 3 , n 4 , n 5 , n 6 , n 7 , n 8 ), where N is the coordination number (CN), namely, the number of nearest-neighbor atoms of the central atom, and n 1 , n 2 , n 3 , n 4 , n 5 , n 6 , n 7 , n 8 in turn denote the numbers of 1441, 1551, 1661, 1421, 1422, 1541, 1431 and 1321 bondtypes, respectively.…”