# i ci atm l j mj Esh 1 0 1 0 0.5 -0.5 0.0 2 0 1 0 0.5 0.5 0.0 3 0 1 1 0.5 -0.5 0.0 4 0 1 1 0.5 0.5 0.0 5 0 1 1 1.5 -1.5 0.0 6 0 1 1 1.5 -0.5 0.0 7 0 1 1 1.5 0.5 0.0 8 0 1 1 1.5 1.5 0.0 9 0 1 2 1.5 -1.5 0.0 10 0 1 2 1.5 -0.5 0.0 11 0 1 2 1.5 0.5 0.0 12 0 1 2 1.5 1.5 0.0 13 0 1 2 2.5 -2.5 0.0 14 0 1 2 2.5 -1.5 0.0 15 0 1 2 2.5 -0.5 0.0 16 0 1 2 2.5 0.5 0.0 17 0 1 2 2.5 1.5 0.0 18 0 1 2 2.5 2.5 0.0 19 1 1 3 2.5 -2.5 0.0 20 1 1 3 2.5 -1.5 0.0 21 1 1 3 2.5 -0.5 0.0 22 1 1 3 2.5 0.5 0.0 23 1 1 3 2.5 1.5 0.0 24 1 1 3 2.5 2.5 0.0 25 1 1 3 3.5 -3.5 0.0 26 1 1 3 3.5 -2.5 0.0 27 1 1 3 3.5 -1.5 0.0 28 1 1 3 3.5 -0.5 0.0 29 1 1 3 3.5 0.5 0.0 30 1 1 3 3.5 1.5 0.0 31 1 1 3 3.5 2.5 0.0 32 1 1 3 3.5 3.5 0.0 33 0 2 0 0.5 -0.5 0.0 34 0 2 0 0.5 0.5 0.0 35 0 2 1 0.5 -0.5 0.0 36 0 2 1 0.5 0.5 0.0 37 0 2 1 1.5 -1.5 0.0 38 0 2 1 1.5 -0.5 0.0 39 0 2 1 1.5 0.5 0.0 40 0 2 1 1.5 1.5 0.0 41 0 2 2 1.5 -1.5 0.0 42 0 2 2 1.5 -0.5 0.0 43 0 2 2 1.5 0.5 0.0 44 0 2 2 1.5 1.5 0.0 45 0 2 2 2.5 -2.5 0.0 46 0 2 2 2.5 -1.5 0.0 47 0 2 2 2.5 -0.5 0.0 48 0 2 2 2.5 0.5 0.0 49 0 2 2 2.5 1.5 0.0 50 0 2 2 2.5 2.5 0.0 # matrices of correlated indeces # 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1 0 0 0 0 0 0 0 0 0 0 0 0 0 # 19 0 1 0 0 0 0 0 0 0 0 0 0 0 0 # 20 0 0 1 0 0 0 0 0 0 0 0 0 0 0 # 21 0 0 0 1 0 0 0 0 0 0 0 0 0 0 # 22 0 0 0 0 1 0 0 0 0 0 0 0 0 0 # 23 0 0 0 0 0 1 0 0 0 0 0 0 0 0 # 24 0 0 0 0 0 0 2 0 0 0 0 0 0 0 # 25 0 0 0 0 0 0 0 2 0 0 0 0 0 0 # 26 0 0 0 0 0 0 0 0 2 0 0 0 0 0 # 27 0 0 0 0 0 0 0 0 0 2 0 0 0 0 # 28 0 0 0 0 0 0 0 0 0 0 2 0 0 0 # 29 0 0 0 0 0 0 0 0 0 0 0 2 0 0 # 30 0 0 0 0 0 0 0 0 0 0 0 0 2 0 # 31 0 0 0 0 0 0 0 0 0 0 0 0 0 2 # 32 # iatom #rotations [vector angle [vector angle] ...] 1 2