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lammps/examples/USER/gle/data.h2o-quantum
ff3961492620lammm-master

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LAMMPS Description
192 atoms
128 bonds
64 angles
2 atom types
1 bond types
1 angle types
0 12.4244 xlo xhi
0 12.4244 ylo yhi
0 12.4244 zlo zhi
Masses
1 15.9994
2 1.0080
Atoms
1 1 1 -1.1128 11.9042 11.004 2.64715
2 1 2 0.5564 11.2746 10.4413 3.16504
3 1 2 0.5564 0.232829 10.6975 2.99212
4 2 1 -1.1128 11.4196 1.18228 9.13701
5 2 2 0.5564 11.3988 1.59415 8.31083
6 2 2 0.5564 10.5063 0.898235 9.23316
7 3 1 -1.1128 4.82668 1.78351 11.5164
8 3 2 0.5564 4.54687 1.81115 10.5643
9 3 2 0.5564 4.05566 1.23827 11.9735
10 4 1 -1.1128 12.288 1.90412 1.0442
11 4 2 0.5564 11.8286 1.1536 0.839629
12 4 2 0.5564 12.2777 2.33389 0.302505
13 5 1 -1.1128 11.8575 1.67677 6.18792
14 5 2 0.5564 11.6484 2.07473 5.28465
15 5 2 0.5564 11.8767 0.812108 5.94815
16 6 1 -1.1128 2.09789 5.05707 3.0111
17 6 2 0.5564 2.13657 4.20434 2.8222
18 6 2 0.5564 1.24892 5.50313 3.09517
19 7 1 -1.1128 8.96957 9.66213 12.3971
20 7 2 0.5564 9.68617 10.1516 0.0131899
21 7 2 0.5564 9.53238 8.85302 12.4701
22 8 1 -1.1128 7.0038 0.166948 11.8664
23 8 2 0.5564 7.60208 -0.00849038 11.0781
24 8 2 0.5564 6.31492 0.854812 11.8454
25 9 1 -1.1128 7.27949 7.00903 4.03965
26 9 2 0.5564 6.48097 6.58428 4.50785
27 9 2 0.5564 7.96683 6.7253 4.67049
28 10 1 -1.1128 4.9683 6.25233 2.2941
29 10 2 0.5564 4.32349 6.51769 2.93187
30 10 2 0.5564 5.09109 6.97019 1.64105
31 11 1 -1.1128 9.23337 1.17067 1.1988
32 11 2 0.5564 8.77208 2.0023 1.42346
33 11 2 0.5564 8.6489 0.665205 0.687128
34 12 1 -1.1128 10.1289 4.63849 3.50618
35 12 2 0.5564 9.35058 4.29858 3.03775
36 12 2 0.5564 9.9461 4.61883 4.53185
37 13 1 -1.1128 2.86847 0.334175 0.677477
38 13 2 0.5564 2.40384 0.200999 -0.138964
39 13 2 0.5564 2.06979 0.770509 1.11862
40 14 1 -1.1128 0.990607 8.88078 7.91954
41 14 2 0.5564 1.4688 8.25745 8.47437
42 14 2 0.5564 1.54873 9.62832 7.83718
43 15 1 -1.1128 6.03768 11.9653 1.96758
44 15 2 0.5564 6.7112 11.3589 2.1927
45 15 2 0.5564 6.44002 12.3506 1.12554
46 16 1 -1.1128 10.0817 7.28533 11.9956
47 16 2 0.5564 9.50226 6.95185 0.38158
48 16 2 0.5564 9.65625 6.98678 11.119
49 17 1 -1.1128 8.03503 3.36801 1.95649
50 17 2 0.5564 7.17875 3.08481 2.28899
51 17 2 0.5564 7.71083 4.07991 1.28181
52 18 1 -1.1128 6.42505 9.66908 5.16411
53 18 2 0.5564 5.43758 9.50212 5.16028
54 18 2 0.5564 6.81623 9.1869 4.53348
55 19 1 -1.1128 5.37942 6.5144 8.40539
56 19 2 0.5564 5.75595 6.33453 9.29721
57 19 2 0.5564 5.44074 7.51424 8.53283
58 20 1 -1.1128 2.04614 1.94301 5.8462
59 20 2 0.5564 1.14397 1.91369 6.05814
60 20 2 0.5564 2.24823 1.15469 5.41887
61 21 1 -1.1128 5.10714 1.20115 4.13643
62 21 2 0.5564 5.04484 2.01391 3.55173
63 21 2 0.5564 5.37752 0.578867 3.45508
64 22 1 -1.1128 4.59662 8.52338 10.8004
65 22 2 0.5564 5.23918 8.32192 11.4489
66 22 2 0.5564 3.81111 8.90425 11.2159
67 23 1 -1.1128 11.7538 2.36094 3.5619
68 23 2 0.5564 11.2198 3.19864 3.68285
69 23 2 0.5564 11.7409 2.30944 2.58989
70 24 1 -1.1128 10.1484 9.2306 4.79485
71 24 2 0.5564 10.7249 8.58764 4.19346
72 24 2 0.5564 9.77488 8.75577 5.4738
73 25 1 -1.1128 3.6788 8.86253 5.47588
74 25 2 0.5564 3.65405 7.9084 5.26989
75 25 2 0.5564 3.78418 9.23139 6.37023
76 26 1 -1.1128 2.4245 5.06167 0.0105129
77 26 2 0.5564 2.25939 5.06306 1.07377
78 26 2 0.5564 1.69973 5.35876 11.892
79 27 1 -1.1128 2.03179 9.27386 3.3351
80 27 2 0.5564 2.57605 9.625 2.42121
81 27 2 0.5564 2.55202 9.20423 4.25192
82 28 1 -1.1128 0.671121 5.56201 10.4593
83 28 2 0.5564 0.240613 4.69961 10.4294
84 28 2 0.5564 1.20135 5.76152 9.67516
85 29 1 -1.1128 2.18695 2.47584 2.65337
86 29 2 0.5564 2.31852 2.02487 3.54465
87 29 2 0.5564 1.3177 2.07284 2.36892
88 30 1 -1.1128 2.18958 6.28308 8.06906
89 30 2 0.5564 1.90025 6.31514 7.21686
90 30 2 0.5564 3.12985 6.50646 8.01354
91 31 1 -1.1128 8.67333 10.1564 9.67067
92 31 2 0.5564 8.58057 10.1905 10.5467
93 31 2 0.5564 9.68967 10.2063 9.46902
94 32 1 -1.1128 3.9254 3.63684 7.69157
95 32 2 0.5564 4.25421 4.45846 7.54588
96 32 2 0.5564 2.9179 3.55879 7.21847
97 33 1 -1.1128 2.09195 11.5737 5.3091
98 33 2 0.5564 2.36065 10.8528 4.67742
99 33 2 0.5564 1.24618 11.3398 5.62228
100 34 1 -1.1128 9.47543 0.348874 4.09812
101 34 2 0.5564 8.88469 -0.244864 3.34745
102 34 2 0.5564 10.0541 0.774503 3.60067
103 35 1 -1.1128 0.0105203 6.67933 6.08448
104 35 2 0.5564 0.046652 7.21486 6.87649
105 35 2 0.5564 12.7345 7.24151 5.33088
106 36 1 -1.1128 6.15323 4.94868 5.71568
107 36 2 0.5564 6.34717 5.42575 6.50798
108 36 2 0.5564 6.6814 4.13408 5.61961
109 37 1 -1.1128 3.89897 10.1221 1.5334
110 37 2 0.5564 4.47999 10.9105 1.4998
111 37 2 0.5564 3.8584 10.1017 0.579605
112 38 1 -1.1128 11.5062 3.20484 10.861
113 38 2 0.5564 10.5976 3.22296 11.0281
114 38 2 0.5564 11.5465 2.43467 10.3191
115 39 1 -1.1128 10.6779 4.33884 6.17288
116 39 2 0.5564 11.3421 4.98779 6.27711
117 39 2 0.5564 11.105 3.45452 6.32956
118 40 1 -1.1128 11.269 10.4022 8.96743
119 40 2 0.5564 11.9457 9.66949 8.81743
120 40 2 0.5564 11.3922 10.9724 9.67355
121 41 1 -1.1128 9.01552 6.81939 9.59006
122 41 2 0.5564 8.48031 7.44796 9.07589
123 41 2 0.5564 8.77266 5.86439 9.53709
124 42 1 -1.1128 9.15608 7.04363 6.07991
125 42 2 0.5564 9.78699 6.36822 6.46216
126 42 2 0.5564 8.63795 7.28785 6.8074
127 43 1 -1.1128 8.02332 10.1183 2.59347
128 43 2 0.5564 8.83528 9.77245 3.07527
129 43 2 0.5564 8.31948 10.1749 1.65408
130 44 1 -1.1128 11.4587 11.3635 6.21515
131 44 2 0.5564 10.8176 10.7421 5.83083
132 44 2 0.5564 11.3628 11.0325 7.07123
133 45 1 -1.1128 7.50117 8.6872 7.61931
134 45 2 0.5564 6.9879 9.21067 6.87594
135 45 2 0.5564 7.77598 9.29488 8.27863
136 46 1 -1.1128 12.1632 7.63694 3.30691
137 46 2 0.5564 11.9055 7.00159 2.6344
138 46 2 0.5564 0.719295 7.87866 3.1726
139 47 1 -1.1128 3.85582 9.85626 8.03806
140 47 2 0.5564 4.1063 10.6485 7.78577
141 47 2 0.5564 4.00496 10.0152 9.06049
142 48 1 -1.1128 11.9591 11.1067 12.2074
143 48 2 0.5564 11.6279 11.064 0.739933
144 48 2 0.5564 0.483951 10.7101 12.2871
145 49 1 -1.1128 5.21588 4.82591 11.3794
146 49 2 0.5564 5.09153 3.93554 11.648
147 49 2 0.5564 4.39504 5.17233 11.6743
148 50 1 -1.1128 3.44747 6.2639 5.32295
149 50 2 0.5564 2.95314 6.00248 4.62923
150 50 2 0.5564 4.25603 5.71052 5.18406
151 51 1 -1.1128 9.25286 6.95571 2.10334
152 51 2 0.5564 9.6351 6.20161 2.6279
153 51 2 0.5564 8.51136 7.03343 2.77384
154 52 1 -1.1128 7.0109 2.69019 8.05185
155 52 2 0.5564 7.20534 2.90642 7.18629
156 52 2 0.5564 5.97879 2.60976 8.15122
157 53 1 -1.1128 7.59365 5.24153 12.3037
158 53 2 0.5564 7.77832 6.01373 11.8668
159 53 2 0.5564 6.61942 5.03255 12.146
160 54 1 -1.1128 8.31193 4.38483 9.77516
161 54 2 0.5564 8.02997 3.74228 9.20905
162 54 2 0.5564 7.71028 4.41285 10.6892
163 55 1 -1.1128 0.216025 8.25998 11.0002
164 55 2 0.5564 11.6532 8.20787 11.1799
165 55 2 0.5564 0.405663 7.36471 10.8085
166 56 1 -1.1128 5.09265 3.34523 2.38014
167 56 2 0.5564 4.28988 3.40232 2.03729
168 56 2 0.5564 5.19587 4.27095 2.44816
169 57 1 -1.1128 8.41528 0.433228 9.46859
170 57 2 0.5564 8.23237 11.8344 9.18141
171 57 2 0.5564 7.89033 0.865852 8.78889
172 58 1 -1.1128 1.52198 12.2618 10.2522
173 58 2 0.5564 2.31387 0.293097 9.81964
174 58 2 0.5564 0.740191 0.445556 10.1934
175 59 1 -1.1128 5.04609 0.0427578 7.21072
176 59 2 0.5564 4.46545 0.14369 6.4383
177 59 2 0.5564 6.00722 12.5725 6.99573
178 60 1 -1.1128 8.11611 11.9516 6.52274
179 60 2 0.5564 8.87792 11.9788 5.87504
180 60 2 0.5564 7.46126 11.3743 6.17528
181 61 1 -1.1128 7.55925 2.39391 5.32268
182 61 2 0.5564 8.22537 1.77228 4.92882
183 61 2 0.5564 6.70189 2.10931 4.95727
184 62 1 -1.1128 2.30648 9.94107 11.4366
185 62 2 0.5564 1.77497 9.1571 11.2711
186 62 2 0.5564 1.87036 10.6131 10.9422
187 63 1 -1.1128 3.67494 1.23614 9.16542
188 63 2 0.5564 4.25692 0.800629 8.42615
189 63 2 0.5564 3.55177 2.12182 8.66339
190 64 1 -1.1128 6.31326 8.0308 0.560737
191 64 2 0.5564 7.06538 7.78698 0.801491
192 64 2 0.5564 6.03963 8.84674 1.10674
Bonds
1 1 1 2
2 1 1 3
3 1 4 5
4 1 4 6
5 1 7 8
6 1 7 9
7 1 10 11
8 1 10 12
9 1 13 14
10 1 13 15
11 1 16 17
12 1 16 18
13 1 19 20
14 1 19 21
15 1 22 23
16 1 22 24
17 1 25 26
18 1 25 27
19 1 28 29
20 1 28 30
21 1 31 32
22 1 31 33
23 1 34 35
24 1 34 36
25 1 37 38
26 1 37 39
27 1 40 41
28 1 40 42
29 1 43 44
30 1 43 45
31 1 46 47
32 1 46 48
33 1 49 50
34 1 49 51
35 1 52 53
36 1 52 54
37 1 55 56
38 1 55 57
39 1 58 59
40 1 58 60
41 1 61 62
42 1 61 63
43 1 64 65
44 1 64 66
45 1 67 68
46 1 67 69
47 1 70 71
48 1 70 72
49 1 73 74
50 1 73 75
51 1 76 77
52 1 76 78
53 1 79 80
54 1 79 81
55 1 82 83
56 1 82 84
57 1 85 86
58 1 85 87
59 1 88 89
60 1 88 90
61 1 91 92
62 1 91 93
63 1 94 95
64 1 94 96
65 1 97 98
66 1 97 99
67 1 100 101
68 1 100 102
69 1 103 104
70 1 103 105
71 1 106 107
72 1 106 108
73 1 109 110
74 1 109 111
75 1 112 113
76 1 112 114
77 1 115 116
78 1 115 117
79 1 118 119
80 1 118 120
81 1 121 122
82 1 121 123
83 1 124 125
84 1 124 126
85 1 127 128
86 1 127 129
87 1 130 131
88 1 130 132
89 1 133 134
90 1 133 135
91 1 136 137
92 1 136 138
93 1 139 140
94 1 139 141
95 1 142 143
96 1 142 144
97 1 145 146
98 1 145 147
99 1 148 149
100 1 148 150
101 1 151 152
102 1 151 153
103 1 154 155
104 1 154 156
105 1 157 158
106 1 157 159
107 1 160 161
108 1 160 162
109 1 163 164
110 1 163 165
111 1 166 167
112 1 166 168
113 1 169 170
114 1 169 171
115 1 172 173
116 1 172 174
117 1 175 176
118 1 175 177
119 1 178 179
120 1 178 180
121 1 181 182
122 1 181 183
123 1 184 185
124 1 184 186
125 1 187 188
126 1 187 189
127 1 190 191
128 1 190 192
Angles
1 1 2 1 3
2 1 5 4 6
3 1 8 7 9
4 1 11 10 12
5 1 14 13 15
6 1 17 16 18
7 1 20 19 21
8 1 23 22 24
9 1 26 25 27
10 1 29 28 30
11 1 32 31 33
12 1 35 34 36
13 1 38 37 39
14 1 41 40 42
15 1 44 43 45
16 1 47 46 48
17 1 50 49 51
18 1 53 52 54
19 1 56 55 57
20 1 59 58 60
21 1 62 61 63
22 1 65 64 66
23 1 68 67 69
24 1 71 70 72
25 1 74 73 75
26 1 77 76 78
27 1 80 79 81
28 1 83 82 84
29 1 86 85 87
30 1 89 88 90
31 1 92 91 93
32 1 95 94 96
33 1 98 97 99
34 1 101 100 102
35 1 104 103 105
36 1 107 106 108
37 1 110 109 111
38 1 113 112 114
39 1 116 115 117
40 1 119 118 120
41 1 122 121 123
42 1 125 124 126
43 1 128 127 129
44 1 131 130 132
45 1 134 133 135
46 1 137 136 138
47 1 140 139 141
48 1 143 142 144
49 1 146 145 147
50 1 149 148 150
51 1 152 151 153
52 1 155 154 156
53 1 158 157 159
54 1 161 160 162
55 1 164 163 165
56 1 167 166 168
57 1 170 169 171
58 1 173 172 174
59 1 176 175 177
60 1 179 178 180
61 1 182 181 183
62 1 185 184 186
63 1 188 187 189
64 1 191 190 192
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