PSF 1 !NTITLE REMARKS Created by fftool 108 !NATOM 1 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 2 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 3 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 4 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 5 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 6 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 7 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 8 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 9 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 10 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 11 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 12 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 13 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 14 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 15 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 16 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 17 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 18 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 19 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 20 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 21 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 22 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 23 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 24 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 25 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 26 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 27 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 28 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 29 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 30 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 31 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 32 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 33 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 34 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 35 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 36 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000 37 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 38 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 39 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 40 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 41 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 42 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 43 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 44 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 45 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 46 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 47 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 48 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 49 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 50 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 51 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 52 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 53 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 54 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 55 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 56 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 57 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 58 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 59 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 60 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 61 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 62 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 63 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 64 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 65 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 66 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 67 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 68 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 69 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 70 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 71 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 72 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 73 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 74 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 75 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 76 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 77 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 78 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 79 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 80 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 81 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 82 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 83 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 84 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 85 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 86 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 87 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 88 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 89 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 90 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 91 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 92 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 93 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 94 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 95 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 96 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 97 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 98 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 99 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 100 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 101 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 102 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 103 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 104 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 105 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 106 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 107 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 108 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000 192 !NBOND: bonds 38 1 41 1 69 1 72 1 37 2 40 2 67 2 70 2 68 3 71 3 69 4 72 4 91 4 94 4 50 5 53 5 67 5 70 5 93 5 96 5 68 6 71 6 92 6 95 6 67 7 70 7 85 7 88 7 44 8 47 8 69 8 72 8 87 8 90 8 68 9 71 9 86 9 89 9 91 10 94 10 98 10 101 10 62 11 65 11 93 11 96 11 99 11 102 11 92 12 95 12 97 12 100 12 85 13 88 13 97 13 100 13 56 14 59 14 87 14 90 14 99 14 102 14 86 15 89 15 98 15 101 15 38 16 41 16 44 16 47 16 49 16 52 16 39 17 42 17 45 17 48 17 51 17 54 17 37 18 40 18 43 18 46 18 50 18 53 18 87 19 90 19 91 19 94 19 105 19 108 19 85 20 88 20 93 20 96 20 103 20 106 20 86 21 89 21 92 21 95 21 104 21 107 21 98 22 101 22 104 22 105 22 107 22 108 22 99 23 102 23 103 23 105 23 106 23 108 23 97 24 100 24 103 24 104 24 106 24 107 24 49 25 52 25 61 25 64 25 74 25 77 25 51 26 54 26 63 26 66 26 75 26 78 26 50 27 53 27 62 27 65 27 73 27 76 27 43 28 46 28 55 28 58 28 73 28 76 28 45 29 48 29 57 29 60 29 75 29 78 29 44 30 47 30 56 30 59 30 74 30 77 30 57 31 60 31 61 31 64 31 81 31 84 31 55 32 58 32 63 32 66 32 79 32 82 32 56 33 59 33 62 33 65 33 80 33 83 33 74 34 77 34 80 34 81 34 83 34 84 34 75 35 78 35 79 35 81 35 82 35 84 35 73 36 76 36 79 36 80 36 82 36 83 36 436 !NTHETA: angles 38 1 41 38 1 69 41 1 72 69 1 72 37 2 40 37 2 67 40 2 70 67 2 70 68 3 71 69 4 72 69 4 91 72 4 94 91 4 94 50 5 53 50 5 67 50 5 93 53 5 70 53 5 96 67 5 70 67 5 93 70 5 96 93 5 96 68 6 71 68 6 92 71 6 95 92 6 95 67 7 70 67 7 85 70 7 88 85 7 88 44 8 47 44 8 69 44 8 87 47 8 72 47 8 90 69 8 72 69 8 87 72 8 90 87 8 90 68 9 71 68 9 86 71 9 89 86 9 89 91 10 94 91 10 98 94 10 101 98 10 101 62 11 65 62 11 93 62 11 99 65 11 96 65 11 102 93 11 96 93 11 99 96 11 102 99 11 102 92 12 95 92 12 97 95 12 100 97 12 100 85 13 88 85 13 97 88 13 100 97 13 100 56 14 59 56 14 87 56 14 99 59 14 90 59 14 102 87 14 90 87 14 99 90 14 102 99 14 102 86 15 89 86 15 98 89 15 101 98 15 101 38 16 41 38 16 44 38 16 49 41 16 47 41 16 52 44 16 47 44 16 49 47 16 52 49 16 52 39 17 42 39 17 45 39 17 51 42 17 48 42 17 54 45 17 48 45 17 51 48 17 54 51 17 54 37 18 40 37 18 43 37 18 50 40 18 46 40 18 53 43 18 46 43 18 50 46 18 53 50 18 53 87 19 90 87 19 91 87 19 105 90 19 94 90 19 108 91 19 94 91 19 105 94 19 108 105 19 108 85 20 88 85 20 93 85 20 103 88 20 96 88 20 106 93 20 96 93 20 103 96 20 106 103 20 106 86 21 89 86 21 92 86 21 104 89 21 95 89 21 107 92 21 95 92 21 104 95 21 107 104 21 107 98 22 101 98 22 104 98 22 105 101 22 107 101 22 108 104 22 105 104 22 107 105 22 108 107 22 108 99 23 102 99 23 103 99 23 105 102 23 106 102 23 108 103 23 105 103 23 106 105 23 108 106 23 108 97 24 100 97 24 103 97 24 104 100 24 106 100 24 107 103 24 104 103 24 106 104 24 107 106 24 107 49 25 52 49 25 61 49 25 74 52 25 64 52 25 77 61 25 64 61 25 74 64 25 77 74 25 77 51 26 54 51 26 63 51 26 75 54 26 66 54 26 78 63 26 66 63 26 75 66 26 78 75 26 78 50 27 53 50 27 62 50 27 73 53 27 65 53 27 76 62 27 65 62 27 73 65 27 76 73 27 76 43 28 46 43 28 55 43 28 73 46 28 58 46 28 76 55 28 58 55 28 73 58 28 76 73 28 76 45 29 48 45 29 57 45 29 75 48 29 60 48 29 78 57 29 60 57 29 75 60 29 78 75 29 78 44 30 47 44 30 56 44 30 74 47 30 59 47 30 77 56 30 59 56 30 74 59 30 77 74 30 77 57 31 60 57 31 61 57 31 81 60 31 64 60 31 84 61 31 64 61 31 81 64 31 84 81 31 84 55 32 58 55 32 63 55 32 79 58 32 66 58 32 82 63 32 66 63 32 79 66 32 82 79 32 82 56 33 59 56 33 62 56 33 80 59 33 65 59 33 83 62 33 65 62 33 80 65 33 83 80 33 83 74 34 77 74 34 80 74 34 81 77 34 83 77 34 84 80 34 81 80 34 83 81 34 84 83 34 84 75 35 78 75 35 79 75 35 81 78 35 82 78 35 84 79 35 81 79 35 82 81 35 84 82 35 84 73 36 76 73 36 79 73 36 80 76 36 82 76 36 83 79 36 80 79 36 82 80 36 83 82 36 83 2 37 18 1 38 16 2 40 18 1 41 16 18 43 28 8 44 16 8 44 30 16 44 30 17 45 29 18 46 28 8 47 16 8 47 30 16 47 30 17 48 29 16 49 25 5 50 18 5 50 27 18 50 27 17 51 26 16 52 25 5 53 18 5 53 27 18 53 27 17 54 26 28 55 32 14 56 30 14 56 33 30 56 33 29 57 31 28 58 32 14 59 30 14 59 33 30 59 33 29 60 31 25 61 31 11 62 27 11 62 33 27 62 33 26 63 32 25 64 31 11 65 27 11 65 33 27 65 33 26 66 32 2 67 5 2 67 7 5 67 7 3 68 6 3 68 9 6 68 9 1 69 4 1 69 8 4 69 8 2 70 5 2 70 7 5 70 7 3 71 6 3 71 9 6 71 9 1 72 4 1 72 8 4 72 8 27 73 28 27 73 36 28 73 36 25 74 30 25 74 34 30 74 34 26 75 29 26 75 35 29 75 35 27 76 28 27 76 36 28 76 36 25 77 30 25 77 34 30 77 34 26 78 29 26 78 35 29 78 35 32 79 35 32 79 36 35 79 36 33 80 34 33 80 36 34 80 36 31 81 34 31 81 35 34 81 35 32 82 35 32 82 36 35 82 36 33 83 34 33 83 36 34 83 36 31 84 34 31 84 35 34 84 35 7 85 13 7 85 20 13 85 20 9 86 15 9 86 21 15 86 21 8 87 14 8 87 19 14 87 19 7 88 13 7 88 20 13 88 20 9 89 15 9 89 21 15 89 21 8 90 14 8 90 19 14 90 19 4 91 10 4 91 19 10 91 19 6 92 12 6 92 21 12 92 21 5 93 11 5 93 20 11 93 20 4 94 10 4 94 19 10 94 19 6 95 12 6 95 21 12 95 21 5 96 11 5 96 20 11 96 20 12 97 13 12 97 24 13 97 24 10 98 15 10 98 22 15 98 22 11 99 14 11 99 23 14 99 23 12 100 13 12 100 24 13 100 24 10 101 15 10 101 22 15 101 22 11 102 14 11 102 23 14 102 23 20 103 23 20 103 24 23 103 24 21 104 22 21 104 24 22 104 24 19 105 22 19 105 23 22 105 23 20 106 23 20 106 24 23 106 24 21 107 22 21 107 24 22 107 24 19 108 22 19 108 23 22 108 23 0 !NPHI: dihedrals 0 !NIMPHI: impropers 0 !NDON: donors 0 !NACC: acceptors 0 !NNB