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Added fix write/reax/bonds and reordered TATB atoms 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2793 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2009-04-30 17:01:34 +00:00
parent d11c29e95b
commit 883b5ae3a7
4 changed files with 1917 additions and 1133 deletions
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examples/reax/bonds.reax.tatb Normal file
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@ -0,0 +1,784 @@
# Timestep 0
#
# Number of particles 384
#
# Max.number of bonds per atom 3 with coarse bond order cutoff 0.300
# Particle connection table and bond orders
# id type nb id_1...id_nb mol bo_1...bo_nb abo nlp q
1 1 3 2 6 13 0 1.324 1.332 1.109 3.767 0.000 -0.073
2 1 3 1 3 14 0 1.324 1.345 1.300 3.969 0.000 0.193
3 1 3 2 4 15 0 1.345 1.336 1.083 3.767 0.000 -0.060
4 1 3 3 5 16 0 1.336 1.306 1.324 3.967 0.000 0.196
5 1 3 4 6 17 0 1.306 1.317 1.143 3.769 0.000 -0.063
6 1 3 1 5 18 0 1.332 1.317 1.318 3.967 0.000 0.191
7 2 1 14 0 0.873 1.075 0.000 0.366
8 2 1 14 0 0.897 1.056 0.000 0.386
9 2 1 16 0 0.905 1.051 0.000 0.379
10 2 2 16 23 0 0.838 0.267 1.105 0.000 0.385
11 2 2 18 24 0 0.868 0.216 1.083 0.000 0.377
12 2 1 18 0 0.881 1.069 0.000 0.386
13 4 3 1 20 19 0 1.109 1.198 1.197 3.504 0.165 0.344
14 4 3 2 7 8 0 1.300 0.873 0.897 3.070 0.966 -0.469
15 4 3 3 21 22 0 1.083 1.211 1.214 3.508 0.160 0.371
16 4 3 4 9 10 0 1.324 0.905 0.838 3.068 0.968 -0.443
17 4 3 5 23 24 0 1.143 1.171 1.190 3.504 0.165 0.341
18 4 3 6 11 12 0 1.318 0.868 0.881 3.067 0.969 -0.438
19 3 1 13 0 1.197 1.393 2.000 -0.381
20 3 1 13 0 1.198 1.407 2.000 -0.413
21 3 1 15 0 1.211 1.378 2.000 -0.375
22 3 1 15 0 1.214 1.368 2.000 -0.399
23 3 2 10 17 0 0.267 1.171 1.446 2.000 -0.388
24 3 2 11 17 0 0.216 1.190 1.413 2.000 -0.411
25 1 3 30 26 37 0 1.332 1.324 1.109 3.767 0.000 -0.073
26 1 3 25 27 38 0 1.324 1.345 1.300 3.969 0.000 0.193
27 1 3 26 28 39 0 1.345 1.336 1.083 3.767 0.000 -0.060
28 1 3 27 29 40 0 1.336 1.306 1.324 3.967 0.000 0.196
29 1 3 28 30 41 0 1.306 1.317 1.143 3.769 0.000 -0.063
30 1 3 25 29 42 0 1.332 1.317 1.318 3.967 0.000 0.191
31 2 1 38 0 0.873 1.075 0.000 0.366
32 2 1 38 0 0.897 1.056 0.000 0.386
33 2 1 40 0 0.905 1.051 0.000 0.379
34 2 2 47 40 0 0.267 0.838 1.105 0.000 0.385
35 2 2 42 48 0 0.868 0.216 1.083 0.000 0.377
36 2 1 42 0 0.881 1.069 0.000 0.386
37 4 3 25 43 44 0 1.109 1.197 1.198 3.504 0.165 0.344
38 4 3 26 32 31 0 1.300 0.897 0.873 3.070 0.966 -0.469
39 4 3 27 45 46 0 1.083 1.211 1.214 3.508 0.160 0.371
40 4 3 28 33 34 0 1.324 0.905 0.838 3.068 0.968 -0.443
41 4 3 29 47 48 0 1.143 1.171 1.190 3.504 0.165 0.341
42 4 3 30 35 36 0 1.318 0.868 0.881 3.067 0.969 -0.438
43 3 1 37 0 1.197 1.393 2.000 -0.381
44 3 1 37 0 1.198 1.407 2.000 -0.413
45 3 1 39 0 1.211 1.378 2.000 -0.375
46 3 1 39 0 1.214 1.368 2.000 -0.399
47 3 2 34 41 0 0.267 1.171 1.446 2.000 -0.388
48 3 2 35 41 0 0.216 1.190 1.413 2.000 -0.411
49 1 3 50 54 61 0 1.324 1.332 1.109 3.767 0.000 -0.073
50 1 3 49 51 62 0 1.324 1.345 1.300 3.969 0.000 0.193
51 1 3 50 52 63 0 1.345 1.336 1.083 3.767 0.000 -0.060
52 1 3 51 53 64 0 1.336 1.306 1.324 3.967 0.000 0.196
53 1 3 52 54 65 0 1.306 1.317 1.143 3.769 0.000 -0.063
54 1 3 49 53 66 0 1.332 1.317 1.318 3.967 0.000 0.191
55 2 1 62 0 0.873 1.075 0.000 0.366
56 2 1 62 0 0.897 1.056 0.000 0.386
57 2 1 64 0 0.905 1.051 0.000 0.379
58 2 2 64 71 0 0.838 0.267 1.105 0.000 0.385
59 2 2 66 72 0 0.868 0.216 1.083 0.000 0.377
60 2 1 66 0 0.881 1.069 0.000 0.386
61 4 3 49 68 67 0 1.109 1.198 1.197 3.504 0.165 0.344
62 4 3 50 55 56 0 1.300 0.873 0.897 3.070 0.966 -0.469
63 4 3 51 69 70 0 1.083 1.211 1.214 3.508 0.160 0.371
64 4 3 52 57 58 0 1.324 0.905 0.838 3.068 0.968 -0.443
65 4 3 53 71 72 0 1.143 1.171 1.190 3.504 0.165 0.341
66 4 3 54 59 60 0 1.318 0.868 0.881 3.067 0.969 -0.438
67 3 1 61 0 1.197 1.393 2.000 -0.381
68 3 1 61 0 1.198 1.407 2.000 -0.413
69 3 1 63 0 1.211 1.378 2.000 -0.375
70 3 1 63 0 1.214 1.368 2.000 -0.399
71 3 2 58 65 0 0.267 1.171 1.446 2.000 -0.388
72 3 2 59 65 0 0.216 1.190 1.413 2.000 -0.411
73 1 3 78 74 85 0 1.332 1.324 1.109 3.767 0.000 -0.073
74 1 3 73 75 86 0 1.324 1.345 1.300 3.969 0.000 0.193
75 1 3 74 76 87 0 1.345 1.336 1.083 3.767 0.000 -0.060
76 1 3 75 77 88 0 1.336 1.306 1.324 3.967 0.000 0.196
77 1 3 76 78 89 0 1.306 1.317 1.143 3.769 0.000 -0.063
78 1 3 73 77 90 0 1.332 1.317 1.318 3.967 0.000 0.191
79 2 1 86 0 0.873 1.075 0.000 0.366
80 2 1 86 0 0.897 1.056 0.000 0.386
81 2 1 88 0 0.905 1.051 0.000 0.379
82 2 2 95 88 0 0.267 0.838 1.105 0.000 0.385
83 2 2 90 96 0 0.868 0.216 1.083 0.000 0.377
84 2 1 90 0 0.881 1.069 0.000 0.386
85 4 3 73 91 92 0 1.109 1.197 1.198 3.504 0.165 0.344
86 4 3 74 80 79 0 1.300 0.897 0.873 3.070 0.966 -0.469
87 4 3 75 93 94 0 1.083 1.211 1.214 3.508 0.160 0.371
88 4 3 76 81 82 0 1.324 0.905 0.838 3.068 0.968 -0.443
89 4 3 77 95 96 0 1.143 1.171 1.190 3.504 0.165 0.341
90 4 3 78 83 84 0 1.318 0.868 0.881 3.067 0.969 -0.438
91 3 1 85 0 1.197 1.393 2.000 -0.381
92 3 1 85 0 1.198 1.407 2.000 -0.413
93 3 1 87 0 1.211 1.378 2.000 -0.375
94 3 1 87 0 1.214 1.368 2.000 -0.399
95 3 2 82 89 0 0.267 1.171 1.446 2.000 -0.388
96 3 2 83 89 0 0.216 1.190 1.413 2.000 -0.411
97 1 3 98 102 109 0 1.324 1.332 1.109 3.767 0.000 -0.073
98 1 3 97 99 110 0 1.324 1.345 1.300 3.969 0.000 0.193
99 1 3 98 100 111 0 1.345 1.337 1.083 3.767 0.000 -0.060
100 1 3 99 101 112 0 1.337 1.306 1.324 3.967 0.000 0.196
101 1 3 100 113 102 0 1.306 1.143 1.317 3.769 0.000 -0.063
102 1 3 97 101 114 0 1.332 1.317 1.318 3.967 0.000 0.191
103 2 1 110 0 0.873 1.075 0.000 0.366
104 2 1 110 0 0.897 1.056 0.000 0.386
105 2 1 112 0 0.905 1.051 0.000 0.379
106 2 2 119 112 0 0.267 0.838 1.105 0.000 0.385
107 2 2 114 120 0 0.868 0.216 1.083 0.000 0.377
108 2 1 114 0 0.881 1.069 0.000 0.386
109 4 3 116 97 115 0 1.198 1.109 1.197 3.504 0.165 0.344
110 4 3 103 104 98 0 0.873 0.897 1.300 3.070 0.966 -0.469
111 4 3 99 117 118 0 1.083 1.211 1.214 3.508 0.160 0.371
112 4 3 100 105 106 0 1.324 0.905 0.838 3.068 0.968 -0.443
113 4 3 101 119 120 0 1.143 1.171 1.190 3.504 0.165 0.341
114 4 3 102 107 108 0 1.318 0.868 0.881 3.067 0.969 -0.438
115 3 1 109 0 1.197 1.393 2.000 -0.381
116 3 1 109 0 1.198 1.407 2.000 -0.413
117 3 1 111 0 1.211 1.378 2.000 -0.375
118 3 1 111 0 1.214 1.368 2.000 -0.399
119 3 2 106 113 0 0.267 1.171 1.446 2.000 -0.388
120 3 2 107 113 0 0.216 1.190 1.413 2.000 -0.411
121 1 3 126 122 133 0 1.332 1.324 1.109 3.767 0.000 -0.073
122 1 3 121 123 134 0 1.324 1.345 1.300 3.969 0.000 0.193
123 1 3 122 124 135 0 1.345 1.336 1.083 3.767 0.000 -0.060
124 1 3 123 125 136 0 1.336 1.306 1.324 3.967 0.000 0.196
125 1 3 124 126 137 0 1.306 1.317 1.143 3.769 0.000 -0.063
126 1 3 121 125 138 0 1.332 1.317 1.318 3.967 0.000 0.191
127 2 1 134 0 0.873 1.075 0.000 0.366
128 2 1 134 0 0.897 1.056 0.000 0.386
129 2 1 136 0 0.905 1.051 0.000 0.379
130 2 2 143 136 0 0.267 0.838 1.105 0.000 0.385
131 2 2 138 144 0 0.868 0.216 1.083 0.000 0.377
132 2 1 138 0 0.881 1.069 0.000 0.386
133 4 3 121 139 140 0 1.109 1.197 1.198 3.504 0.165 0.344
134 4 3 122 127 128 0 1.300 0.873 0.897 3.070 0.966 -0.469
135 4 3 123 141 142 0 1.083 1.211 1.214 3.508 0.160 0.371
136 4 3 124 129 130 0 1.324 0.905 0.838 3.068 0.968 -0.443
137 4 3 125 143 144 0 1.143 1.171 1.190 3.504 0.165 0.341
138 4 3 126 131 132 0 1.318 0.868 0.881 3.067 0.969 -0.438
139 3 1 133 0 1.197 1.393 2.000 -0.381
140 3 1 133 0 1.198 1.407 2.000 -0.413
141 3 1 135 0 1.211 1.378 2.000 -0.375
142 3 1 135 0 1.214 1.368 2.000 -0.399
143 3 2 130 137 0 0.267 1.171 1.446 2.000 -0.388
144 3 2 131 137 0 0.216 1.190 1.413 2.000 -0.411
145 1 3 146 150 157 0 1.324 1.332 1.109 3.767 0.000 -0.073
146 1 3 145 147 158 0 1.324 1.345 1.300 3.969 0.000 0.193
147 1 3 146 148 159 0 1.345 1.337 1.083 3.767 0.000 -0.060
148 1 3 147 149 160 0 1.337 1.306 1.324 3.967 0.000 0.196
149 1 3 148 161 150 0 1.306 1.143 1.317 3.769 0.000 -0.063
150 1 3 145 149 162 0 1.332 1.317 1.318 3.967 0.000 0.191
151 2 1 158 0 0.873 1.075 0.000 0.366
152 2 1 158 0 0.897 1.056 0.000 0.386
153 2 1 160 0 0.905 1.051 0.000 0.379
154 2 2 167 160 0 0.267 0.838 1.105 0.000 0.385
155 2 2 168 162 0 0.216 0.868 1.083 0.000 0.377
156 2 1 162 0 0.881 1.069 0.000 0.386
157 4 3 164 145 163 0 1.198 1.109 1.197 3.504 0.165 0.344
158 4 3 151 152 146 0 0.873 0.897 1.300 3.070 0.966 -0.469
159 4 3 147 165 166 0 1.083 1.211 1.214 3.508 0.160 0.371
160 4 3 148 153 154 0 1.324 0.905 0.838 3.068 0.968 -0.443
161 4 3 149 167 168 0 1.143 1.171 1.190 3.504 0.165 0.341
162 4 3 150 155 156 0 1.318 0.868 0.881 3.067 0.969 -0.438
163 3 1 157 0 1.197 1.393 2.000 -0.381
164 3 1 157 0 1.198 1.407 2.000 -0.413
165 3 1 159 0 1.211 1.378 2.000 -0.375
166 3 1 159 0 1.214 1.368 2.000 -0.399
167 3 2 154 161 0 0.267 1.171 1.446 2.000 -0.388
168 3 2 155 161 0 0.216 1.190 1.413 2.000 -0.411
169 1 3 174 170 181 0 1.332 1.324 1.109 3.767 0.000 -0.073
170 1 3 169 171 182 0 1.324 1.345 1.300 3.969 0.000 0.193
171 1 3 170 172 183 0 1.345 1.336 1.083 3.767 0.000 -0.060
172 1 3 171 173 184 0 1.336 1.306 1.324 3.967 0.000 0.196
173 1 3 172 174 185 0 1.306 1.317 1.143 3.769 0.000 -0.063
174 1 3 169 173 186 0 1.332 1.317 1.318 3.967 0.000 0.191
175 2 1 182 0 0.873 1.075 0.000 0.366
176 2 1 182 0 0.897 1.056 0.000 0.386
177 2 1 184 0 0.905 1.051 0.000 0.379
178 2 2 191 184 0 0.267 0.838 1.105 0.000 0.385
179 2 2 186 192 0 0.868 0.216 1.083 0.000 0.377
180 2 1 186 0 0.881 1.069 0.000 0.386
181 4 3 169 187 188 0 1.109 1.197 1.198 3.504 0.165 0.344
182 4 3 170 175 176 0 1.300 0.873 0.897 3.070 0.966 -0.469
183 4 3 171 189 190 0 1.083 1.211 1.214 3.508 0.160 0.371
184 4 3 172 177 178 0 1.324 0.905 0.838 3.068 0.968 -0.443
185 4 3 173 191 192 0 1.143 1.171 1.190 3.504 0.165 0.341
186 4 3 174 179 180 0 1.318 0.868 0.881 3.067 0.969 -0.438
187 3 1 181 0 1.197 1.393 2.000 -0.381
188 3 1 181 0 1.198 1.407 2.000 -0.413
189 3 1 183 0 1.211 1.378 2.000 -0.375
190 3 1 183 0 1.214 1.368 2.000 -0.399
191 3 2 178 185 0 0.267 1.171 1.446 2.000 -0.388
192 3 2 179 185 0 0.216 1.190 1.413 2.000 -0.411
193 1 3 194 198 205 0 1.324 1.332 1.109 3.767 0.000 -0.073
194 1 3 193 195 206 0 1.324 1.345 1.300 3.969 0.000 0.193
195 1 3 194 196 207 0 1.345 1.336 1.083 3.767 0.000 -0.060
196 1 3 195 197 208 0 1.336 1.306 1.324 3.967 0.000 0.196
197 1 3 196 198 209 0 1.306 1.317 1.143 3.769 0.000 -0.063
198 1 3 193 197 210 0 1.332 1.317 1.318 3.967 0.000 0.191
199 2 1 206 0 0.873 1.075 0.000 0.366
200 2 1 206 0 0.897 1.056 0.000 0.386
201 2 1 208 0 0.905 1.051 0.000 0.379
202 2 2 208 215 0 0.838 0.267 1.105 0.000 0.385
203 2 2 210 216 0 0.868 0.216 1.083 0.000 0.377
204 2 1 210 0 0.881 1.069 0.000 0.386
205 4 3 212 193 211 0 1.198 1.109 1.197 3.504 0.165 0.344
206 4 3 199 200 194 0 0.873 0.897 1.300 3.070 0.966 -0.469
207 4 3 195 213 214 0 1.083 1.211 1.214 3.508 0.160 0.371
208 4 3 196 201 202 0 1.324 0.905 0.838 3.068 0.968 -0.443
209 4 3 197 215 216 0 1.143 1.171 1.190 3.504 0.165 0.341
210 4 3 198 203 204 0 1.318 0.868 0.881 3.067 0.969 -0.438
211 3 1 205 0 1.197 1.393 2.000 -0.381
212 3 1 205 0 1.198 1.407 2.000 -0.413
213 3 1 207 0 1.211 1.378 2.000 -0.375
214 3 1 207 0 1.214 1.368 2.000 -0.399
215 3 2 202 209 0 0.267 1.171 1.446 2.000 -0.388
216 3 2 203 209 0 0.216 1.190 1.413 2.000 -0.411
217 1 3 218 222 229 0 1.324 1.332 1.109 3.767 0.000 -0.073
218 1 3 217 219 230 0 1.324 1.345 1.300 3.969 0.000 0.193
219 1 3 218 220 231 0 1.345 1.336 1.083 3.767 0.000 -0.060
220 1 3 219 221 232 0 1.336 1.306 1.324 3.967 0.000 0.196
221 1 3 220 222 233 0 1.306 1.317 1.143 3.769 0.000 -0.063
222 1 3 217 221 234 0 1.332 1.317 1.318 3.967 0.000 0.191
223 2 1 230 0 0.873 1.075 0.000 0.366
224 2 1 230 0 0.897 1.056 0.000 0.386
225 2 1 232 0 0.905 1.051 0.000 0.379
226 2 2 239 232 0 0.267 0.838 1.105 0.000 0.385
227 2 2 234 240 0 0.868 0.216 1.083 0.000 0.377
228 2 1 234 0 0.881 1.069 0.000 0.386
229 4 3 217 235 236 0 1.109 1.197 1.198 3.504 0.165 0.344
230 4 3 218 223 224 0 1.300 0.873 0.897 3.070 0.966 -0.469
231 4 3 219 237 238 0 1.083 1.211 1.214 3.508 0.160 0.371
232 4 3 225 226 220 0 0.905 0.838 1.324 3.068 0.968 -0.443
233 4 3 221 239 240 0 1.143 1.171 1.190 3.504 0.165 0.341
234 4 3 222 227 228 0 1.318 0.868 0.881 3.067 0.969 -0.438
235 3 1 229 0 1.197 1.393 2.000 -0.381
236 3 1 229 0 1.198 1.407 2.000 -0.413
237 3 1 231 0 1.211 1.378 2.000 -0.375
238 3 1 231 0 1.214 1.368 2.000 -0.399
239 3 2 233 226 0 1.171 0.267 1.446 2.000 -0.388
240 3 2 227 233 0 0.216 1.190 1.413 2.000 -0.411
241 1 3 242 246 253 0 1.324 1.332 1.109 3.767 0.000 -0.073
242 1 3 241 243 254 0 1.324 1.345 1.300 3.969 0.000 0.193
243 1 3 242 244 255 0 1.345 1.336 1.083 3.767 0.000 -0.060
244 1 3 243 245 256 0 1.336 1.306 1.324 3.967 0.000 0.196
245 1 3 244 246 257 0 1.306 1.317 1.143 3.769 0.000 -0.063
246 1 3 241 245 258 0 1.332 1.317 1.318 3.967 0.000 0.191
247 2 1 254 0 0.873 1.075 0.000 0.366
248 2 1 254 0 0.897 1.056 0.000 0.386
249 2 1 256 0 0.905 1.051 0.000 0.379
250 2 2 256 263 0 0.838 0.267 1.105 0.000 0.385
251 2 2 258 264 0 0.868 0.216 1.083 0.000 0.377
252 2 1 258 0 0.881 1.069 0.000 0.386
253 4 3 260 241 259 0 1.198 1.109 1.197 3.504 0.165 0.344
254 4 3 247 248 242 0 0.873 0.897 1.300 3.070 0.966 -0.469
255 4 3 243 261 262 0 1.083 1.211 1.214 3.508 0.160 0.371
256 4 3 244 249 250 0 1.324 0.905 0.838 3.068 0.968 -0.443
257 4 3 245 263 264 0 1.143 1.171 1.190 3.504 0.165 0.341
258 4 3 246 251 252 0 1.318 0.868 0.881 3.067 0.969 -0.438
259 3 1 253 0 1.197 1.393 2.000 -0.381
260 3 1 253 0 1.198 1.407 2.000 -0.413
261 3 1 255 0 1.211 1.378 2.000 -0.375
262 3 1 255 0 1.214 1.368 2.000 -0.399
263 3 2 250 257 0 0.267 1.171 1.446 2.000 -0.388
264 3 2 251 257 0 0.216 1.190 1.413 2.000 -0.411
265 1 3 266 270 277 0 1.324 1.332 1.109 3.767 0.000 -0.073
266 1 3 265 267 278 0 1.324 1.345 1.300 3.969 0.000 0.193
267 1 3 266 268 279 0 1.345 1.336 1.083 3.767 0.000 -0.060
268 1 3 267 269 280 0 1.336 1.306 1.324 3.967 0.000 0.196
269 1 3 268 270 281 0 1.306 1.317 1.143 3.769 0.000 -0.063
270 1 3 265 269 282 0 1.332 1.317 1.318 3.967 0.000 0.191
271 2 1 278 0 0.873 1.075 0.000 0.366
272 2 1 278 0 0.897 1.056 0.000 0.386
273 2 1 280 0 0.905 1.051 0.000 0.379
274 2 2 287 280 0 0.267 0.838 1.105 0.000 0.385
275 2 2 282 288 0 0.868 0.216 1.083 0.000 0.377
276 2 1 282 0 0.881 1.069 0.000 0.386
277 4 3 265 283 284 0 1.109 1.197 1.198 3.504 0.165 0.344
278 4 3 266 271 272 0 1.300 0.873 0.897 3.070 0.966 -0.469
279 4 3 267 285 286 0 1.083 1.211 1.214 3.508 0.160 0.371
280 4 3 273 274 268 0 0.905 0.838 1.324 3.068 0.968 -0.443
281 4 3 269 287 288 0 1.143 1.171 1.190 3.504 0.165 0.341
282 4 3 270 275 276 0 1.318 0.868 0.881 3.067 0.969 -0.438
283 3 1 277 0 1.197 1.393 2.000 -0.381
284 3 1 277 0 1.198 1.407 2.000 -0.413
285 3 1 279 0 1.211 1.378 2.000 -0.375
286 3 1 279 0 1.214 1.368 2.000 -0.399
287 3 2 281 274 0 1.171 0.267 1.446 2.000 -0.388
288 3 2 275 281 0 0.216 1.190 1.413 2.000 -0.411
289 1 3 290 294 301 0 1.324 1.332 1.109 3.767 0.000 -0.073
290 1 3 289 291 302 0 1.324 1.345 1.300 3.969 0.000 0.193
291 1 3 290 303 292 0 1.345 1.083 1.337 3.767 0.000 -0.060
292 1 3 291 293 304 0 1.337 1.306 1.324 3.967 0.000 0.196
293 1 3 292 294 305 0 1.306 1.317 1.143 3.769 0.000 -0.063
294 1 3 289 293 306 0 1.332 1.317 1.318 3.967 0.000 0.191
295 2 1 302 0 0.873 1.075 0.000 0.366
296 2 1 302 0 0.897 1.056 0.000 0.386
297 2 1 304 0 0.905 1.051 0.000 0.379
298 2 2 311 304 0 0.267 0.838 1.105 0.000 0.385
299 2 2 312 306 0 0.216 0.868 1.083 0.000 0.377
300 2 1 306 0 0.881 1.069 0.000 0.386
301 4 3 289 308 307 0 1.109 1.198 1.197 3.504 0.165 0.344
302 4 3 290 295 296 0 1.300 0.873 0.897 3.070 0.966 -0.469
303 4 3 291 309 310 0 1.083 1.211 1.214 3.508 0.160 0.371
304 4 3 292 297 298 0 1.324 0.905 0.838 3.068 0.968 -0.443
305 4 3 293 311 312 0 1.143 1.171 1.190 3.504 0.165 0.341
306 4 3 294 299 300 0 1.318 0.868 0.881 3.067 0.969 -0.438
307 3 1 301 0 1.197 1.393 2.000 -0.381
308 3 1 301 0 1.198 1.407 2.000 -0.413
309 3 1 303 0 1.211 1.378 2.000 -0.375
310 3 1 303 0 1.214 1.368 2.000 -0.399
311 3 2 298 305 0 0.267 1.171 1.446 2.000 -0.388
312 3 2 299 305 0 0.216 1.190 1.413 2.000 -0.411
313 1 3 314 318 325 0 1.324 1.332 1.109 3.767 0.000 -0.073
314 1 3 313 315 326 0 1.324 1.345 1.300 3.969 0.000 0.193
315 1 3 314 316 327 0 1.345 1.336 1.083 3.767 0.000 -0.060
316 1 3 315 317 328 0 1.336 1.306 1.324 3.967 0.000 0.196
317 1 3 316 318 329 0 1.306 1.317 1.143 3.769 0.000 -0.063
318 1 3 313 317 330 0 1.332 1.317 1.318 3.967 0.000 0.191
319 2 1 326 0 0.873 1.075 0.000 0.366
320 2 1 326 0 0.897 1.056 0.000 0.386
321 2 1 328 0 0.905 1.051 0.000 0.379
322 2 2 335 328 0 0.267 0.838 1.105 0.000 0.385
323 2 2 330 336 0 0.868 0.216 1.083 0.000 0.377
324 2 1 330 0 0.881 1.069 0.000 0.386
325 4 3 313 331 332 0 1.109 1.197 1.198 3.504 0.165 0.344
326 4 3 314 320 319 0 1.300 0.897 0.873 3.070 0.966 -0.469
327 4 3 315 333 334 0 1.083 1.211 1.214 3.508 0.160 0.371
328 4 3 321 322 316 0 0.905 0.838 1.324 3.068 0.968 -0.443
329 4 3 317 335 336 0 1.143 1.171 1.190 3.504 0.165 0.341
330 4 3 318 323 324 0 1.318 0.868 0.881 3.067 0.969 -0.438
331 3 1 325 0 1.197 1.393 2.000 -0.381
332 3 1 325 0 1.198 1.407 2.000 -0.413
333 3 1 327 0 1.211 1.378 2.000 -0.375
334 3 1 327 0 1.214 1.368 2.000 -0.399
335 3 2 329 322 0 1.171 0.267 1.446 2.000 -0.388
336 3 2 323 329 0 0.216 1.190 1.413 2.000 -0.411
337 1 3 338 342 349 0 1.324 1.332 1.109 3.767 0.000 -0.073
338 1 3 337 339 350 0 1.324 1.345 1.300 3.969 0.000 0.193
339 1 3 338 351 340 0 1.345 1.083 1.337 3.767 0.000 -0.060
340 1 3 339 341 352 0 1.337 1.306 1.324 3.967 0.000 0.196
341 1 3 340 342 353 0 1.306 1.317 1.143 3.769 0.000 -0.063
342 1 3 337 341 354 0 1.332 1.317 1.318 3.967 0.000 0.191
343 2 1 350 0 0.873 1.075 0.000 0.366
344 2 1 350 0 0.897 1.056 0.000 0.386
345 2 1 352 0 0.905 1.051 0.000 0.379
346 2 2 352 359 0 0.838 0.267 1.105 0.000 0.385
347 2 2 360 354 0 0.216 0.868 1.083 0.000 0.377
348 2 1 354 0 0.881 1.069 0.000 0.386
349 4 3 337 356 355 0 1.109 1.198 1.197 3.504 0.165 0.344
350 4 3 338 343 344 0 1.300 0.873 0.897 3.070 0.966 -0.469
351 4 3 339 357 358 0 1.083 1.211 1.214 3.508 0.160 0.371
352 4 3 340 345 346 0 1.324 0.905 0.838 3.068 0.968 -0.443
353 4 3 341 360 359 0 1.143 1.190 1.171 3.504 0.165 0.341
354 4 3 342 347 348 0 1.318 0.868 0.881 3.067 0.969 -0.438
355 3 1 349 0 1.197 1.393 2.000 -0.381
356 3 1 349 0 1.198 1.407 2.000 -0.413
357 3 1 351 0 1.211 1.378 2.000 -0.375
358 3 1 351 0 1.214 1.368 2.000 -0.399
359 3 2 346 353 0 0.267 1.171 1.446 2.000 -0.388
360 3 2 347 353 0 0.216 1.190 1.413 2.000 -0.411
361 1 3 362 366 373 0 1.324 1.332 1.109 3.767 0.000 -0.073
362 1 3 361 363 374 0 1.324 1.345 1.300 3.969 0.000 0.193
363 1 3 362 364 375 0 1.345 1.336 1.083 3.767 0.000 -0.060
364 1 3 363 365 376 0 1.336 1.306 1.324 3.967 0.000 0.196
365 1 3 364 366 377 0 1.306 1.317 1.143 3.769 0.000 -0.063
366 1 3 361 365 378 0 1.332 1.317 1.318 3.967 0.000 0.191
367 2 1 374 0 0.873 1.075 0.000 0.366
368 2 1 374 0 0.897 1.056 0.000 0.386
369 2 1 376 0 0.905 1.051 0.000 0.379
370 2 2 383 376 0 0.267 0.838 1.105 0.000 0.385
371 2 2 378 384 0 0.868 0.216 1.083 0.000 0.377
372 2 1 378 0 0.881 1.069 0.000 0.386
373 4 3 361 379 380 0 1.109 1.197 1.198 3.504 0.165 0.344
374 4 3 362 368 367 0 1.300 0.897 0.873 3.070 0.966 -0.469
375 4 3 363 381 382 0 1.083 1.211 1.214 3.508 0.160 0.371
376 4 3 369 370 364 0 0.905 0.838 1.324 3.068 0.968 -0.443
377 4 3 365 383 384 0 1.143 1.171 1.190 3.504 0.165 0.341
378 4 3 366 371 372 0 1.318 0.868 0.881 3.067 0.969 -0.438
379 3 1 373 0 1.197 1.393 2.000 -0.381
380 3 1 373 0 1.198 1.407 2.000 -0.413
381 3 1 375 0 1.211 1.378 2.000 -0.375
382 3 1 375 0 1.214 1.368 2.000 -0.399
383 3 2 377 370 0 1.171 0.267 1.446 2.000 -0.388
384 3 2 371 377 0 0.216 1.190 1.413 2.000 -0.411
#
# Timestep 25
#
# Number of particles 384
#
# Max.number of bonds per atom 3 with coarse bond order cutoff 0.300
# Particle connection table and bond orders
# id type nb id_1...id_nb mol bo_1...bo_nb abo nlp q
1 1 3 2 6 13 0 1.321 1.328 1.129 3.783 0.000 -0.075
2 1 3 1 3 14 0 1.321 1.341 1.325 3.987 0.000 0.190
3 1 3 2 4 15 0 1.341 1.333 1.103 3.783 0.000 -0.063
4 1 3 3 5 16 0 1.333 1.303 1.350 3.985 0.000 0.194
5 1 3 4 6 17 0 1.303 1.313 1.161 3.784 0.000 -0.066
6 1 3 1 5 18 0 1.328 1.313 1.344 3.985 0.000 0.188
7 2 2 14 20 0 0.855 0.269 1.123 0.000 0.366
8 2 2 14 21 0 0.878 0.236 1.114 0.000 0.387
9 2 2 16 22 0 0.885 0.232 1.116 0.000 0.380
10 2 2 16 23 0 0.827 0.291 1.118 0.000 0.385
11 2 2 18 24 0 0.852 0.273 1.124 0.000 0.377
12 2 2 18 19 0 0.862 0.262 1.125 0.000 0.387
13 4 3 1 20 19 0 1.129 1.232 1.231 3.591 0.083 0.362
14 4 3 2 7 8 0 1.325 0.855 0.878 3.058 0.977 -0.457
15 4 3 3 21 22 0 1.103 1.245 1.247 3.595 0.081 0.390
16 4 3 4 9 10 0 1.350 0.885 0.827 3.061 0.974 -0.433
17 4 3 5 23 24 0 1.161 1.206 1.224 3.591 0.084 0.359
18 4 3 6 11 12 0 1.344 0.852 0.862 3.058 0.977 -0.427
19 3 2 12 13 0 0.262 1.231 1.504 2.000 -0.395
20 3 2 7 13 0 0.269 1.232 1.511 2.000 -0.426
21 3 2 8 15 0 0.236 1.245 1.491 2.000 -0.389
22 3 2 9 15 0 0.232 1.247 1.489 2.000 -0.415
23 3 2 10 17 0 0.291 1.206 1.508 2.000 -0.397
24 3 2 11 17 0 0.273 1.224 1.507 2.000 -0.422
25 1 3 30 26 37 0 1.328 1.321 1.129 3.783 0.000 -0.075
26 1 3 25 27 38 0 1.321 1.341 1.325 3.987 0.000 0.190
27 1 3 26 28 39 0 1.341 1.333 1.103 3.783 0.000 -0.063
28 1 3 27 29 40 0 1.333 1.303 1.350 3.985 0.000 0.194
29 1 3 28 30 41 0 1.303 1.313 1.161 3.784 0.000 -0.066
30 1 3 25 29 42 0 1.328 1.313 1.344 3.985 0.000 0.188
31 2 2 44 38 0 0.269 0.855 1.123 0.000 0.366
32 2 2 38 45 0 0.878 0.236 1.114 0.000 0.387
33 2 2 40 46 0 0.885 0.232 1.116 0.000 0.380
34 2 2 47 40 0 0.291 0.827 1.118 0.000 0.385
35 2 2 42 48 0 0.852 0.273 1.124 0.000 0.377
36 2 2 42 43 0 0.862 0.262 1.125 0.000 0.387
37 4 3 25 43 44 0 1.129 1.231 1.232 3.591 0.083 0.362
38 4 3 26 32 31 0 1.325 0.878 0.855 3.058 0.977 -0.457
39 4 3 27 45 46 0 1.103 1.245 1.247 3.595 0.081 0.390
40 4 3 28 33 34 0 1.350 0.885 0.827 3.061 0.974 -0.433
41 4 3 29 47 48 0 1.161 1.206 1.224 3.591 0.084 0.359
42 4 3 30 35 36 0 1.344 0.852 0.862 3.058 0.977 -0.427
43 3 2 36 37 0 0.262 1.231 1.504 2.000 -0.395
44 3 2 31 37 0 0.269 1.232 1.511 2.000 -0.426
45 3 2 32 39 0 0.236 1.245 1.491 2.000 -0.389
46 3 2 33 39 0 0.232 1.247 1.489 2.000 -0.415
47 3 2 34 41 0 0.291 1.206 1.508 2.000 -0.397
48 3 2 35 41 0 0.273 1.224 1.507 2.000 -0.422
49 1 3 50 54 61 0 1.321 1.328 1.129 3.783 0.000 -0.075
50 1 3 49 51 62 0 1.321 1.341 1.325 3.987 0.000 0.190
51 1 3 50 52 63 0 1.341 1.333 1.103 3.783 0.000 -0.063
52 1 3 51 53 64 0 1.333 1.303 1.350 3.985 0.000 0.194
53 1 3 52 54 65 0 1.303 1.313 1.161 3.784 0.000 -0.066
54 1 3 49 53 66 0 1.328 1.313 1.344 3.985 0.000 0.188
55 2 2 62 68 0 0.855 0.269 1.123 0.000 0.366
56 2 2 62 69 0 0.878 0.236 1.114 0.000 0.387
57 2 2 64 70 0 0.885 0.232 1.116 0.000 0.380
58 2 2 64 71 0 0.827 0.291 1.118 0.000 0.385
59 2 2 66 72 0 0.852 0.273 1.124 0.000 0.377
60 2 2 66 67 0 0.862 0.262 1.125 0.000 0.387
61 4 3 49 68 67 0 1.129 1.232 1.231 3.591 0.083 0.362
62 4 3 50 55 56 0 1.325 0.855 0.878 3.058 0.977 -0.457
63 4 3 51 69 70 0 1.103 1.245 1.247 3.595 0.081 0.390
64 4 3 52 57 58 0 1.350 0.885 0.827 3.061 0.974 -0.433
65 4 3 53 71 72 0 1.161 1.206 1.224 3.591 0.084 0.359
66 4 3 54 59 60 0 1.344 0.852 0.862 3.058 0.977 -0.427
67 3 2 60 61 0 0.262 1.231 1.504 2.000 -0.395
68 3 2 55 61 0 0.269 1.232 1.511 2.000 -0.426
69 3 2 56 63 0 0.236 1.245 1.491 2.000 -0.389
70 3 2 57 63 0 0.232 1.247 1.489 2.000 -0.415
71 3 2 58 65 0 0.291 1.206 1.508 2.000 -0.397
72 3 2 59 65 0 0.273 1.224 1.507 2.000 -0.422
73 1 3 78 74 85 0 1.328 1.321 1.129 3.783 0.000 -0.075
74 1 3 73 75 86 0 1.321 1.341 1.325 3.987 0.000 0.190
75 1 3 74 76 87 0 1.341 1.333 1.103 3.783 0.000 -0.063
76 1 3 75 77 88 0 1.333 1.303 1.350 3.985 0.000 0.194
77 1 3 76 78 89 0 1.303 1.313 1.161 3.784 0.000 -0.066
78 1 3 73 77 90 0 1.328 1.313 1.344 3.985 0.000 0.188
79 2 2 92 86 0 0.269 0.855 1.123 0.000 0.366
80 2 2 86 93 0 0.878 0.236 1.114 0.000 0.387
81 2 2 88 94 0 0.885 0.232 1.116 0.000 0.380
82 2 2 95 88 0 0.291 0.827 1.118 0.000 0.385
83 2 2 90 96 0 0.852 0.273 1.124 0.000 0.377
84 2 2 90 91 0 0.862 0.262 1.125 0.000 0.387
85 4 3 73 91 92 0 1.129 1.231 1.232 3.591 0.083 0.362
86 4 3 74 80 79 0 1.325 0.878 0.855 3.058 0.977 -0.457
87 4 3 75 93 94 0 1.103 1.245 1.247 3.595 0.081 0.390
88 4 3 76 81 82 0 1.350 0.885 0.827 3.061 0.974 -0.433
89 4 3 77 95 96 0 1.161 1.206 1.224 3.591 0.084 0.359
90 4 3 78 83 84 0 1.344 0.852 0.862 3.058 0.977 -0.427
91 3 2 84 85 0 0.262 1.231 1.504 2.000 -0.395
92 3 2 79 85 0 0.269 1.232 1.511 2.000 -0.426
93 3 2 80 87 0 0.236 1.245 1.491 2.000 -0.389
94 3 2 81 87 0 0.232 1.247 1.489 2.000 -0.415
95 3 2 82 89 0 0.291 1.206 1.508 2.000 -0.397
96 3 2 83 89 0 0.273 1.224 1.507 2.000 -0.422
97 1 3 109 98 102 0 1.129 1.321 1.328 3.783 0.000 -0.075
98 1 3 99 97 110 0 1.341 1.321 1.325 3.987 0.000 0.190
99 1 3 98 100 111 0 1.341 1.333 1.103 3.783 0.000 -0.063
100 1 3 99 101 112 0 1.333 1.303 1.350 3.985 0.000 0.194
101 1 3 100 113 102 0 1.303 1.161 1.313 3.784 0.000 -0.066
102 1 3 101 114 97 0 1.313 1.344 1.328 3.985 0.000 0.188
103 2 2 110 116 0 0.855 0.269 1.123 0.000 0.366
104 2 2 110 117 0 0.878 0.236 1.114 0.000 0.387
105 2 2 112 118 0 0.885 0.232 1.116 0.000 0.380
106 2 2 119 112 0 0.291 0.827 1.118 0.000 0.385
107 2 2 114 120 0 0.852 0.273 1.124 0.000 0.377
108 2 2 114 115 0 0.862 0.262 1.125 0.000 0.387
109 4 3 97 116 115 0 1.129 1.232 1.231 3.591 0.083 0.362
110 4 3 103 104 98 0 0.855 0.878 1.325 3.058 0.977 -0.457
111 4 3 99 117 118 0 1.103 1.245 1.247 3.595 0.081 0.390
112 4 3 100 105 106 0 1.350 0.885 0.827 3.061 0.974 -0.433
113 4 3 101 119 120 0 1.161 1.206 1.224 3.591 0.084 0.359
114 4 3 102 107 108 0 1.344 0.852 0.862 3.058 0.977 -0.427
115 3 2 109 108 0 1.231 0.262 1.504 2.000 -0.395
116 3 2 103 109 0 0.269 1.232 1.511 2.000 -0.426
117 3 2 111 104 0 1.245 0.236 1.491 2.000 -0.389
118 3 2 105 111 0 0.232 1.247 1.489 2.000 -0.415
119 3 2 106 113 0 0.291 1.206 1.508 2.000 -0.397
120 3 2 107 113 0 0.273 1.224 1.507 2.000 -0.422
121 1 3 126 122 133 0 1.328 1.321 1.129 3.783 0.000 -0.075
122 1 3 121 123 134 0 1.321 1.341 1.325 3.987 0.000 0.190
123 1 3 122 124 135 0 1.341 1.333 1.103 3.783 0.000 -0.063
124 1 3 123 125 136 0 1.333 1.303 1.350 3.985 0.000 0.194
125 1 3 124 126 137 0 1.303 1.313 1.161 3.784 0.000 -0.066
126 1 3 121 125 138 0 1.328 1.313 1.344 3.985 0.000 0.188
127 2 2 134 140 0 0.855 0.269 1.123 0.000 0.366
128 2 2 134 141 0 0.878 0.236 1.114 0.000 0.387
129 2 2 136 142 0 0.885 0.232 1.116 0.000 0.380
130 2 2 143 136 0 0.291 0.827 1.118 0.000 0.385
131 2 2 138 144 0 0.852 0.273 1.124 0.000 0.377
132 2 2 138 139 0 0.862 0.262 1.125 0.000 0.387
133 4 3 121 139 140 0 1.129 1.231 1.232 3.591 0.083 0.362
134 4 3 122 127 128 0 1.325 0.855 0.878 3.058 0.977 -0.457
135 4 3 123 141 142 0 1.103 1.245 1.247 3.595 0.081 0.390
136 4 3 124 129 130 0 1.350 0.885 0.827 3.061 0.974 -0.433
137 4 3 125 143 144 0 1.161 1.206 1.224 3.591 0.084 0.359
138 4 3 126 131 132 0 1.344 0.852 0.862 3.058 0.977 -0.427
139 3 2 132 133 0 0.262 1.231 1.504 2.000 -0.395
140 3 2 127 133 0 0.269 1.232 1.511 2.000 -0.426
141 3 2 128 135 0 0.236 1.245 1.491 2.000 -0.389
142 3 2 129 135 0 0.232 1.247 1.489 2.000 -0.415
143 3 2 130 137 0 0.291 1.206 1.508 2.000 -0.397
144 3 2 131 137 0 0.273 1.224 1.507 2.000 -0.422
145 1 3 157 146 150 0 1.129 1.321 1.328 3.783 0.000 -0.075
146 1 3 147 145 158 0 1.341 1.321 1.325 3.987 0.000 0.190
147 1 3 146 148 159 0 1.341 1.333 1.103 3.783 0.000 -0.063
148 1 3 147 149 160 0 1.333 1.303 1.350 3.985 0.000 0.194
149 1 3 148 161 150 0 1.303 1.161 1.313 3.784 0.000 -0.066
150 1 3 149 162 145 0 1.313 1.344 1.328 3.985 0.000 0.188
151 2 2 158 164 0 0.855 0.269 1.123 0.000 0.366
152 2 2 158 165 0 0.878 0.236 1.114 0.000 0.387
153 2 2 160 166 0 0.885 0.232 1.116 0.000 0.380
154 2 2 167 160 0 0.291 0.827 1.118 0.000 0.385
155 2 2 168 162 0 0.273 0.852 1.124 0.000 0.377
156 2 2 162 163 0 0.862 0.262 1.125 0.000 0.387
157 4 3 145 164 163 0 1.129 1.232 1.231 3.591 0.083 0.362
158 4 3 151 152 146 0 0.855 0.878 1.325 3.058 0.977 -0.457
159 4 3 147 165 166 0 1.103 1.245 1.247 3.595 0.081 0.390
160 4 3 148 153 154 0 1.350 0.885 0.827 3.061 0.974 -0.433
161 4 3 149 167 168 0 1.161 1.206 1.224 3.591 0.084 0.359
162 4 3 150 155 156 0 1.344 0.852 0.862 3.058 0.977 -0.427
163 3 2 157 156 0 1.231 0.262 1.504 2.000 -0.395
164 3 2 151 157 0 0.269 1.232 1.511 2.000 -0.426
165 3 2 159 152 0 1.245 0.236 1.491 2.000 -0.389
166 3 2 153 159 0 0.232 1.247 1.489 2.000 -0.415
167 3 2 154 161 0 0.291 1.206 1.508 2.000 -0.397
168 3 2 155 161 0 0.273 1.224 1.507 2.000 -0.422
169 1 3 174 170 181 0 1.328 1.321 1.129 3.783 0.000 -0.075
170 1 3 169 171 182 0 1.321 1.341 1.325 3.987 0.000 0.190
171 1 3 170 172 183 0 1.341 1.333 1.103 3.783 0.000 -0.063
172 1 3 171 173 184 0 1.333 1.303 1.350 3.985 0.000 0.194
173 1 3 172 174 185 0 1.303 1.313 1.161 3.784 0.000 -0.066
174 1 3 169 173 186 0 1.328 1.313 1.344 3.985 0.000 0.188
175 2 2 182 188 0 0.855 0.269 1.123 0.000 0.366
176 2 2 182 189 0 0.878 0.236 1.114 0.000 0.387
177 2 2 184 190 0 0.885 0.232 1.116 0.000 0.380
178 2 2 191 184 0 0.291 0.827 1.118 0.000 0.385
179 2 2 186 192 0 0.852 0.273 1.124 0.000 0.377
180 2 2 186 187 0 0.862 0.262 1.125 0.000 0.387
181 4 3 169 187 188 0 1.129 1.231 1.232 3.591 0.083 0.362
182 4 3 170 175 176 0 1.325 0.855 0.878 3.058 0.977 -0.457
183 4 3 171 189 190 0 1.103 1.245 1.247 3.595 0.081 0.390
184 4 3 172 177 178 0 1.350 0.885 0.827 3.061 0.974 -0.433
185 4 3 173 191 192 0 1.161 1.206 1.224 3.591 0.084 0.359
186 4 3 174 179 180 0 1.344 0.852 0.862 3.058 0.977 -0.427
187 3 2 180 181 0 0.262 1.231 1.504 2.000 -0.395
188 3 2 175 181 0 0.269 1.232 1.511 2.000 -0.426
189 3 2 176 183 0 0.236 1.245 1.491 2.000 -0.389
190 3 2 177 183 0 0.232 1.247 1.489 2.000 -0.415
191 3 2 178 185 0 0.291 1.206 1.508 2.000 -0.397
192 3 2 179 185 0 0.273 1.224 1.507 2.000 -0.422
193 1 3 205 194 198 0 1.129 1.321 1.328 3.783 0.000 -0.075
194 1 3 195 193 206 0 1.341 1.321 1.325 3.987 0.000 0.190
195 1 3 194 196 207 0 1.341 1.333 1.103 3.783 0.000 -0.063
196 1 3 195 197 208 0 1.333 1.303 1.350 3.985 0.000 0.194
197 1 3 196 198 209 0 1.303 1.313 1.161 3.784 0.000 -0.066
198 1 3 197 193 210 0 1.313 1.328 1.344 3.985 0.000 0.188
199 2 2 206 212 0 0.855 0.269 1.123 0.000 0.366
200 2 2 206 213 0 0.878 0.236 1.114 0.000 0.387
201 2 2 214 208 0 0.232 0.885 1.116 0.000 0.380
202 2 2 208 215 0 0.827 0.291 1.118 0.000 0.385
203 2 2 210 216 0 0.852 0.273 1.124 0.000 0.377
204 2 2 210 211 0 0.862 0.262 1.125 0.000 0.387
205 4 3 193 212 211 0 1.129 1.232 1.231 3.591 0.083 0.362
206 4 3 199 200 194 0 0.855 0.878 1.325 3.058 0.977 -0.457
207 4 3 195 213 214 0 1.103 1.245 1.247 3.595 0.081 0.390
208 4 3 196 201 202 0 1.350 0.885 0.827 3.061 0.974 -0.433
209 4 3 197 215 216 0 1.161 1.206 1.224 3.591 0.084 0.359
210 4 3 198 203 204 0 1.344 0.852 0.862 3.058 0.977 -0.427
211 3 2 205 204 0 1.231 0.262 1.504 2.000 -0.395
212 3 2 199 205 0 0.269 1.232 1.511 2.000 -0.426
213 3 2 207 200 0 1.245 0.236 1.491 2.000 -0.389
214 3 2 201 207 0 0.232 1.247 1.489 2.000 -0.415
215 3 2 202 209 0 0.291 1.206 1.508 2.000 -0.397
216 3 2 203 209 0 0.273 1.224 1.507 2.000 -0.422
217 1 3 218 222 229 0 1.321 1.328 1.129 3.783 0.000 -0.075
218 1 3 217 219 230 0 1.321 1.341 1.325 3.987 0.000 0.190
219 1 3 218 220 231 0 1.341 1.333 1.103 3.783 0.000 -0.063
220 1 3 219 221 232 0 1.333 1.303 1.350 3.985 0.000 0.194
221 1 3 220 222 233 0 1.303 1.313 1.161 3.784 0.000 -0.066
222 1 3 217 221 234 0 1.328 1.313 1.344 3.985 0.000 0.188
223 2 2 230 236 0 0.855 0.269 1.123 0.000 0.366
224 2 2 230 237 0 0.878 0.236 1.114 0.000 0.387
225 2 2 232 238 0 0.885 0.232 1.116 0.000 0.380
226 2 2 239 232 0 0.291 0.827 1.118 0.000 0.385
227 2 2 234 240 0 0.852 0.273 1.124 0.000 0.377
228 2 2 234 235 0 0.862 0.262 1.125 0.000 0.387
229 4 3 217 235 236 0 1.129 1.231 1.232 3.591 0.083 0.362
230 4 3 218 223 224 0 1.325 0.855 0.878 3.058 0.977 -0.457
231 4 3 219 237 238 0 1.103 1.245 1.247 3.595 0.081 0.390
232 4 3 225 226 220 0 0.885 0.827 1.350 3.061 0.974 -0.433
233 4 3 221 239 240 0 1.161 1.206 1.224 3.591 0.084 0.359
234 4 3 222 227 228 0 1.344 0.852 0.862 3.058 0.977 -0.427
235 3 2 228 229 0 0.262 1.231 1.504 2.000 -0.395
236 3 2 223 229 0 0.269 1.232 1.511 2.000 -0.426
237 3 2 231 224 0 1.245 0.236 1.491 2.000 -0.389
238 3 2 225 231 0 0.232 1.247 1.489 2.000 -0.415
239 3 2 233 226 0 1.206 0.291 1.508 2.000 -0.397
240 3 2 227 233 0 0.273 1.224 1.507 2.000 -0.422
241 1 3 253 242 246 0 1.129 1.321 1.328 3.783 0.000 -0.075
242 1 3 243 241 254 0 1.341 1.321 1.325 3.987 0.000 0.190
243 1 3 242 244 255 0 1.341 1.333 1.103 3.783 0.000 -0.063
244 1 3 243 245 256 0 1.333 1.303 1.350 3.985 0.000 0.194
245 1 3 244 246 257 0 1.303 1.313 1.161 3.784 0.000 -0.066
246 1 3 245 241 258 0 1.313 1.328 1.344 3.985 0.000 0.188
247 2 2 254 260 0 0.855 0.269 1.123 0.000 0.366
248 2 2 254 261 0 0.878 0.236 1.114 0.000 0.387
249 2 2 262 256 0 0.232 0.885 1.116 0.000 0.380
250 2 2 256 263 0 0.827 0.291 1.118 0.000 0.385
251 2 2 258 264 0 0.852 0.273 1.124 0.000 0.377
252 2 2 258 259 0 0.862 0.262 1.125 0.000 0.387
253 4 3 241 260 259 0 1.129 1.232 1.231 3.591 0.083 0.362
254 4 3 247 248 242 0 0.855 0.878 1.325 3.058 0.977 -0.457
255 4 3 243 261 262 0 1.103 1.245 1.247 3.595 0.081 0.390
256 4 3 244 249 250 0 1.350 0.885 0.827 3.061 0.974 -0.433
257 4 3 245 263 264 0 1.161 1.206 1.224 3.591 0.084 0.359
258 4 3 246 251 252 0 1.344 0.852 0.862 3.058 0.977 -0.427
259 3 2 253 252 0 1.231 0.262 1.504 2.000 -0.395
260 3 2 247 253 0 0.269 1.232 1.511 2.000 -0.426
261 3 2 255 248 0 1.245 0.236 1.491 2.000 -0.389
262 3 2 249 255 0 0.232 1.247 1.489 2.000 -0.415
263 3 2 250 257 0 0.291 1.206 1.508 2.000 -0.397
264 3 2 251 257 0 0.273 1.224 1.507 2.000 -0.422
265 1 3 266 270 277 0 1.321 1.328 1.129 3.783 0.000 -0.075
266 1 3 265 267 278 0 1.321 1.341 1.325 3.987 0.000 0.190
267 1 3 266 268 279 0 1.341 1.333 1.103 3.783 0.000 -0.063
268 1 3 267 269 280 0 1.333 1.303 1.350 3.985 0.000 0.194
269 1 3 268 270 281 0 1.303 1.313 1.161 3.784 0.000 -0.066
270 1 3 265 269 282 0 1.328 1.313 1.344 3.985 0.000 0.188
271 2 2 278 284 0 0.855 0.269 1.123 0.000 0.366
272 2 2 278 285 0 0.878 0.236 1.114 0.000 0.387
273 2 2 280 286 0 0.885 0.232 1.116 0.000 0.380
274 2 2 287 280 0 0.291 0.827 1.118 0.000 0.385
275 2 2 282 288 0 0.852 0.273 1.124 0.000 0.377
276 2 2 282 283 0 0.862 0.262 1.125 0.000 0.387
277 4 3 265 283 284 0 1.129 1.231 1.232 3.591 0.083 0.362
278 4 3 266 271 272 0 1.325 0.855 0.878 3.058 0.977 -0.457
279 4 3 267 285 286 0 1.103 1.245 1.247 3.595 0.081 0.390
280 4 3 273 274 268 0 0.885 0.827 1.350 3.061 0.974 -0.433
281 4 3 269 287 288 0 1.161 1.206 1.224 3.591 0.084 0.359
282 4 3 270 275 276 0 1.344 0.852 0.862 3.058 0.977 -0.427
283 3 2 276 277 0 0.262 1.231 1.504 2.000 -0.395
284 3 2 271 277 0 0.269 1.232 1.511 2.000 -0.426
285 3 2 279 272 0 1.245 0.236 1.491 2.000 -0.389
286 3 2 273 279 0 0.232 1.247 1.489 2.000 -0.415
287 3 2 281 274 0 1.206 0.291 1.508 2.000 -0.397
288 3 2 275 281 0 0.273 1.224 1.507 2.000 -0.422
289 1 3 290 294 301 0 1.321 1.328 1.129 3.783 0.000 -0.075
290 1 3 289 291 302 0 1.321 1.341 1.325 3.987 0.000 0.190
291 1 3 290 303 292 0 1.341 1.103 1.333 3.783 0.000 -0.063
292 1 3 291 293 304 0 1.333 1.303 1.350 3.985 0.000 0.194
293 1 3 292 294 305 0 1.303 1.313 1.161 3.784 0.000 -0.066
294 1 3 289 293 306 0 1.328 1.313 1.344 3.985 0.000 0.188
295 2 2 302 308 0 0.855 0.269 1.123 0.000 0.366
296 2 2 302 309 0 0.878 0.236 1.114 0.000 0.387
297 2 2 310 304 0 0.232 0.885 1.116 0.000 0.380
298 2 2 311 304 0 0.291 0.827 1.118 0.000 0.385
299 2 2 312 306 0 0.273 0.852 1.124 0.000 0.377
300 2 2 306 307 0 0.862 0.262 1.125 0.000 0.387
301 4 3 289 308 307 0 1.129 1.232 1.231 3.591 0.083 0.362
302 4 3 290 295 296 0 1.325 0.855 0.878 3.058 0.977 -0.457
303 4 3 291 309 310 0 1.103 1.245 1.247 3.595 0.081 0.390
304 4 3 292 297 298 0 1.350 0.885 0.827 3.061 0.974 -0.433
305 4 3 293 311 312 0 1.161 1.206 1.224 3.591 0.084 0.359
306 4 3 294 299 300 0 1.344 0.852 0.862 3.058 0.977 -0.427
307 3 2 300 301 0 0.262 1.231 1.504 2.000 -0.395
308 3 2 295 301 0 0.269 1.232 1.511 2.000 -0.426
309 3 2 296 303 0 0.236 1.245 1.491 2.000 -0.389
310 3 2 297 303 0 0.232 1.247 1.489 2.000 -0.415
311 3 2 298 305 0 0.291 1.206 1.508 2.000 -0.397
312 3 2 299 305 0 0.273 1.224 1.507 2.000 -0.422
313 1 3 314 318 325 0 1.321 1.328 1.129 3.783 0.000 -0.075
314 1 3 313 315 326 0 1.321 1.341 1.325 3.987 0.000 0.190
315 1 3 314 316 327 0 1.341 1.333 1.103 3.783 0.000 -0.063
316 1 3 315 317 328 0 1.333 1.303 1.350 3.985 0.000 0.194
317 1 3 316 318 329 0 1.303 1.313 1.161 3.784 0.000 -0.066
318 1 3 313 317 330 0 1.328 1.313 1.344 3.985 0.000 0.188
319 2 2 332 326 0 0.269 0.855 1.123 0.000 0.366
320 2 2 326 333 0 0.878 0.236 1.114 0.000 0.387
321 2 2 328 334 0 0.885 0.232 1.116 0.000 0.380
322 2 2 335 328 0 0.291 0.827 1.118 0.000 0.385
323 2 2 330 336 0 0.852 0.273 1.124 0.000 0.377
324 2 2 330 331 0 0.862 0.262 1.125 0.000 0.387
325 4 3 313 331 332 0 1.129 1.231 1.232 3.591 0.083 0.362
326 4 3 314 320 319 0 1.325 0.878 0.855 3.058 0.977 -0.457
327 4 3 315 333 334 0 1.103 1.245 1.247 3.595 0.081 0.390
328 4 3 321 322 316 0 0.885 0.827 1.350 3.061 0.974 -0.433
329 4 3 317 335 336 0 1.161 1.206 1.224 3.591 0.084 0.359
330 4 3 318 323 324 0 1.344 0.852 0.862 3.058 0.977 -0.427
331 3 2 324 325 0 0.262 1.231 1.504 2.000 -0.395
332 3 2 319 325 0 0.269 1.232 1.511 2.000 -0.426
333 3 2 327 320 0 1.245 0.236 1.491 2.000 -0.389
334 3 2 321 327 0 0.232 1.247 1.489 2.000 -0.415
335 3 2 329 322 0 1.206 0.291 1.508 2.000 -0.397
336 3 2 323 329 0 0.273 1.224 1.507 2.000 -0.422
337 1 3 338 342 349 0 1.321 1.328 1.129 3.783 0.000 -0.075
338 1 3 337 339 350 0 1.321 1.341 1.325 3.987 0.000 0.190
339 1 3 338 351 340 0 1.341 1.103 1.333 3.783 0.000 -0.063
340 1 3 339 341 352 0 1.333 1.303 1.350 3.985 0.000 0.194
341 1 3 340 342 353 0 1.303 1.313 1.161 3.784 0.000 -0.066
342 1 3 337 341 354 0 1.328 1.313 1.344 3.985 0.000 0.188
343 2 2 350 356 0 0.855 0.269 1.123 0.000 0.366
344 2 2 350 357 0 0.878 0.236 1.114 0.000 0.387
345 2 2 358 352 0 0.232 0.885 1.116 0.000 0.380
346 2 2 352 359 0 0.827 0.291 1.118 0.000 0.385
347 2 2 360 354 0 0.273 0.852 1.124 0.000 0.377
348 2 2 354 355 0 0.862 0.262 1.125 0.000 0.387
349 4 3 337 356 355 0 1.129 1.232 1.231 3.591 0.083 0.362
350 4 3 338 343 344 0 1.325 0.855 0.878 3.058 0.977 -0.457
351 4 3 339 357 358 0 1.103 1.245 1.247 3.595 0.081 0.390
352 4 3 340 345 346 0 1.350 0.885 0.827 3.061 0.974 -0.433
353 4 3 341 360 359 0 1.161 1.224 1.206 3.591 0.084 0.359
354 4 3 342 347 348 0 1.344 0.852 0.862 3.058 0.977 -0.427
355 3 2 348 349 0 0.262 1.231 1.504 2.000 -0.395
356 3 2 343 349 0 0.269 1.232 1.511 2.000 -0.426
357 3 2 344 351 0 0.236 1.245 1.491 2.000 -0.389
358 3 2 345 351 0 0.232 1.247 1.489 2.000 -0.415
359 3 2 346 353 0 0.291 1.206 1.508 2.000 -0.397
360 3 2 347 353 0 0.273 1.224 1.507 2.000 -0.422
361 1 3 362 366 373 0 1.321 1.328 1.129 3.783 0.000 -0.075
362 1 3 361 363 374 0 1.321 1.341 1.325 3.987 0.000 0.190
363 1 3 362 364 375 0 1.341 1.333 1.103 3.783 0.000 -0.063
364 1 3 363 365 376 0 1.333 1.303 1.350 3.985 0.000 0.194
365 1 3 364 366 377 0 1.303 1.313 1.161 3.784 0.000 -0.066
366 1 3 361 365 378 0 1.328 1.313 1.344 3.985 0.000 0.188
367 2 2 380 374 0 0.269 0.855 1.123 0.000 0.366
368 2 2 374 381 0 0.878 0.236 1.114 0.000 0.387
369 2 2 376 382 0 0.885 0.232 1.116 0.000 0.380
370 2 2 383 376 0 0.291 0.827 1.118 0.000 0.385
371 2 2 378 384 0 0.852 0.273 1.124 0.000 0.377
372 2 2 378 379 0 0.862 0.262 1.125 0.000 0.387
373 4 3 361 379 380 0 1.129 1.231 1.232 3.591 0.083 0.362
374 4 3 362 368 367 0 1.325 0.878 0.855 3.058 0.977 -0.457
375 4 3 363 381 382 0 1.103 1.245 1.247 3.595 0.081 0.390
376 4 3 369 370 364 0 0.885 0.827 1.350 3.061 0.974 -0.433
377 4 3 365 383 384 0 1.161 1.206 1.224 3.591 0.084 0.359
378 4 3 366 371 372 0 1.344 0.852 0.862 3.058 0.977 -0.427
379 3 2 372 373 0 0.262 1.231 1.504 2.000 -0.395
380 3 2 367 373 0 0.269 1.232 1.511 2.000 -0.426
381 3 2 375 368 0 1.245 0.236 1.491 2.000 -0.389
382 3 2 369 375 0 0.232 1.247 1.489 2.000 -0.415
383 3 2 377 370 0 1.206 0.291 1.508 2.000 -0.397
384 3 2 371 377 0 0.273 1.224 1.507 2.000 -0.422
#

769
examples/reax/data.tatb
View File

@ -18,389 +18,388 @@ Masses
Atoms
1 1 0 -1.54861 11.25031 5.49299
2 1 0 -1.07764 10.65860 4.23736
3 1 0 -1.00861 11.47314 3.03061
4 1 0 -1.46778 12.85997 3.04000
5 1 0 -2.01189 13.43735 4.28107
6 1 0 -2.02233 12.63421 5.51085
7 2 0 -0.73103 8.77550 5.26339
8 2 0 -0.19413 8.98399 3.21664
9 2 0 -0.98832 13.09964 0.98046
10 2 0 -1.85010 14.78207 2.00945
11 2 0 -2.92995 14.29644 6.58777
12 2 0 -2.59566 12.42307 7.59092
13 4 0 -1.49808 10.48244 6.73385
14 4 0 -0.69448 9.36219 4.20529
15 4 0 -0.51800 10.87564 1.77786
16 4 0 -1.41310 13.60495 1.92669
17 4 0 -2.54205 14.78207 4.28105
18 4 0 -2.48495 13.16402 6.65589
20 3 0 -1.91867 11.02530 7.85252
21 3 0 -1.06280 9.24479 6.72301
22 3 0 -0.12257 9.63028 1.76565
23 3 0 -0.48743 11.60954 0.69872
24 3 0 -2.53256 15.51411 3.17907
25 3 0 -3.02427 15.29626 5.39167
26 1 0 -0.08296 17.35525 4.93569
27 1 0 5.19923 0.83205 6.19132
28 1 0 5.13019 0.01751 7.39807
29 1 0 -0.16379 15.74559 7.38868
30 1 0 0.38033 15.16821 6.14761
31 1 0 0.39076 15.97134 4.91783
32 2 0 4.85261 2.71515 5.16529
35 2 0 4.31571 2.50664 7.21204
36 2 0 5.10990 -1.60900 9.44822
37 2 0 0.21854 13.82349 8.41923
38 2 0 1.29838 14.30912 3.84092
41 2 0 0.96410 16.18249 2.83776
42 4 0 -0.13348 18.12312 3.69483
43 4 0 4.81607 2.12845 6.22339
44 4 0 4.63959 0.61500 8.65082
47 4 0 -0.21847 15.00060 8.50199
48 4 0 0.91048 13.82348 6.14763
49 4 0 0.85339 15.44153 3.77279
50 3 0 0.28711 17.58026 2.57616
51 3 0 5.18440 2.24586 3.70568
52 3 0 4.24415 1.86036 8.66303
53 3 0 4.60901 -0.11890 9.72995
54 3 0 0.90099 13.09144 7.24960
55 3 0 1.39270 13.30929 5.03702
56 1 0 5.26339 11.25031 5.49299
57 1 0 5.73436 10.65860 4.23736
58 1 0 5.80339 11.47314 3.03061
59 1 0 5.34422 12.85997 3.04000
60 1 0 4.80011 13.43735 4.28107
61 1 0 4.78967 12.63421 5.51085
62 2 0 6.08097 8.77550 5.26339
63 2 0 6.61787 8.98399 3.21664
64 2 0 5.82368 13.09964 0.98046
65 2 0 4.96190 14.78207 2.00945
66 2 0 3.88205 14.29644 6.58777
68 2 0 4.21634 12.42307 7.59092
69 4 0 5.31392 10.48244 6.73385
70 4 0 6.11752 9.36219 4.20529
71 4 0 6.29400 10.87564 1.77786
72 4 0 5.39890 13.60495 1.92669
73 4 0 4.26995 14.78207 4.28105
74 4 0 4.32705 13.16402 6.65589
75 3 0 4.89333 11.02530 7.85252
76 3 0 5.74920 9.24479 6.72301
77 3 0 6.68943 9.63028 1.76565
78 3 0 6.32457 11.60954 0.69872
79 3 0 4.27944 15.51411 3.17907
80 3 0 3.78773 15.29626 5.39167
83 1 0 6.72904 17.35525 4.93569
84 1 0 12.01123 0.83205 6.19132
85 1 0 11.94219 0.01751 7.39807
86 1 0 6.64821 15.74559 7.38868
89 1 0 7.19233 15.16821 6.14761
90 1 0 7.20276 15.97135 4.91783
91 2 0 11.66461 2.71515 5.16529
92 2 0 11.12771 2.50664 7.21204
95 2 0 11.92190 -1.60900 9.44822
96 2 0 7.03054 13.82349 8.41923
97 2 0 8.11038 14.30912 3.84092
98 2 0 7.77610 16.18249 2.83776
99 4 0 6.67852 18.12312 3.69483
100 4 0 11.62807 2.12845 6.22339
101 4 0 11.45159 0.61500 8.65082
102 4 0 6.59353 15.00060 8.50199
103 4 0 7.72248 13.82348 6.14763
104 4 0 7.66539 15.44154 3.77279
105 3 0 7.09911 17.58026 2.57616
106 3 0 11.99640 2.24586 3.70568
107 3 0 11.05615 1.86036 8.66303
108 3 0 11.42101 -0.11890 9.72995
109 3 0 7.71299 13.09144 7.24960
110 3 0 8.20470 13.30929 5.03701
111 1 0 1.32797 2.69285 5.49299
112 1 0 1.79894 2.10114 4.23735
113 1 0 1.86797 2.91569 3.03061
114 1 0 1.40880 4.30251 3.04000
116 1 0 0.86468 4.87989 4.28107
117 1 0 0.85425 4.07676 5.51085
118 2 0 -3.60760 17.33296 5.26338
119 2 0 -3.07071 17.54145 3.21664
120 2 0 1.88826 4.54219 0.98046
121 2 0 1.02647 6.22461 2.00945
122 2 0 -0.05338 5.73898 6.58776
123 2 0 0.28092 3.86561 7.59092
124 4 0 1.37850 1.92498 6.73385
125 4 0 -3.57105 17.91965 4.20529
126 4 0 -3.39458 19.43310 1.77786
127 4 0 1.46348 5.04750 1.92669
128 4 0 0.33453 6.22462 4.28105
131 4 0 0.39163 4.60657 6.65589
132 3 0 0.95791 2.46784 7.85252
133 3 0 1.81378 0.68733 6.72300
134 3 0 -2.99915 18.18775 1.76565
137 3 0 -3.36401 20.16700 0.69873
138 3 0 0.34402 6.95666 3.17908
139 3 0 -0.14770 6.73881 5.39166
140 1 0 2.79361 8.79780 4.93569
143 1 0 2.32264 9.38950 6.19133
144 1 0 2.25361 8.57496 7.39807
145 1 0 2.71279 7.18814 7.38868
146 1 0 3.25691 6.61076 6.14761
147 1 0 3.26733 7.41389 4.91783
148 2 0 1.97603 11.27260 5.16529
149 2 0 1.43914 11.06410 7.21204
150 2 0 2.23333 6.94846 9.44822
151 2 0 3.09512 5.26603 8.41923
152 2 0 4.17495 5.75167 3.84092
153 2 0 3.84068 7.62504 2.83776
154 4 0 2.74309 9.56567 3.69483
155 4 0 1.93948 10.68591 6.22339
156 4 0 1.76301 9.17246 8.65082
157 4 0 2.65811 6.44315 8.50199
158 4 0 3.78706 5.26603 6.14763
159 4 0 3.72996 6.88408 3.77279
160 3 0 3.16369 9.02281 2.57616
161 3 0 2.30781 10.80332 3.70567
162 3 0 1.36757 10.41782 8.66304
164 3 0 1.73243 8.43856 9.72995
165 3 0 3.77757 4.53399 7.24961
166 3 0 4.26928 4.75184 5.03701
167 1 0 8.13997 2.69285 5.49299
168 1 0 8.61094 2.10114 4.23735
169 1 0 8.67997 2.91569 3.03061
170 1 0 8.22080 4.30251 3.04000
171 1 0 7.67668 4.87989 4.28107
172 1 0 7.66625 4.07676 5.51085
173 2 0 3.20440 17.33296 5.26338
174 2 0 3.74129 17.54145 3.21664
175 2 0 8.70026 4.54219 0.98046
176 2 0 7.83847 6.22461 2.00945
179 2 0 6.75862 5.73898 6.58776
180 2 0 7.09292 3.86561 7.59092
181 4 0 8.19050 1.92498 6.73385
182 4 0 3.24095 17.91965 4.20529
185 4 0 3.41742 19.43310 1.77786
186 4 0 8.27548 5.04750 1.92669
187 4 0 7.14653 6.22462 4.28105
188 4 0 7.20363 4.60657 6.65589
191 3 0 7.76991 2.46784 7.85252
192 3 0 8.62578 0.68733 6.72300
211 3 0 3.81285 18.18774 1.76565
225 3 0 3.44799 20.16700 0.69872
226 3 0 7.15602 6.95666 3.17908
231 3 0 6.66430 6.73881 5.39166
232 1 0 9.60561 8.79780 4.93569
237 1 0 9.13464 9.38950 6.19133
238 1 0 9.06561 8.57496 7.39807
259 1 0 9.52479 7.18814 7.38868
273 1 0 10.06891 6.61076 6.14761
274 1 0 10.07933 7.41389 4.91783
279 2 0 8.78803 11.27260 5.16529
280 2 0 8.25114 11.06410 7.21204
285 2 0 9.04533 6.94846 9.44822
286 2 0 9.90712 5.26603 8.41923
307 2 0 10.98695 5.75167 3.84092
321 2 0 10.65268 7.62504 2.83776
322 4 0 9.55509 9.56567 3.69483
327 4 0 8.75148 10.68591 6.22339
328 4 0 8.57501 9.17246 8.65082
333 4 0 9.47011 6.44315 8.50199
334 4 0 10.59906 5.26603 6.14763
355 4 0 10.54196 6.88408 3.77279
369 3 0 9.97569 9.02281 2.57616
370 3 0 9.11981 10.80332 3.70567
375 3 0 8.17957 10.41782 8.66304
376 3 0 8.54443 8.43856 9.72995
381 3 0 10.58957 4.53399 7.24961
382 3 0 11.08128 4.75184 5.03701
19 1 0 -1.83476 6.40572 13.08431
33 1 0 -1.36379 5.81401 11.82868
34 1 0 -1.29476 6.62855 10.62193
39 1 0 -1.75393 8.01538 10.63132
40 1 0 -2.29804 8.59276 11.87239
45 1 0 -2.30848 7.78962 13.10217
46 2 0 -1.01718 3.93091 12.85471
67 2 0 -0.48028 4.13940 10.80796
81 2 0 -1.27447 8.25505 8.57178
82 2 0 -2.13625 9.93748 9.60077
87 2 0 -3.21610 9.45185 14.17909
88 2 0 -2.88181 7.57848 15.18224
93 4 0 -1.78423 5.63785 14.32517
94 4 0 -0.98063 4.51760 11.79661
115 4 0 -0.80415 6.03105 9.36918
129 4 0 -1.69925 8.76036 9.51801
130 4 0 -2.82820 9.93748 11.87237
135 4 0 -2.77110 8.31943 14.24721
136 3 0 -2.20482 6.18071 15.44384
141 3 0 -1.34895 4.40020 14.31433
142 3 0 -0.40872 4.78569 9.35697
163 3 0 -0.77358 6.76495 8.29004
177 3 0 -2.81871 10.66952 10.77039
178 3 0 -3.31042 10.45167 12.98299
183 1 0 -0.36911 12.51066 12.52701
184 1 0 4.91308 -4.01254 13.78265
189 1 0 4.84404 -4.82709 14.98939
190 1 0 -0.44994 10.90100 14.98000
193 1 0 0.09418 10.32362 13.73893
194 1 0 0.10461 11.12675 12.50915
195 2 0 4.56646 -2.12944 12.75661
196 2 0 4.02956 -2.33795 14.80336
197 2 0 4.82375 -6.45359 17.03954
198 2 0 -0.06761 8.97890 16.01055
199 2 0 1.01223 9.46454 11.43224
200 2 0 0.67795 11.33790 10.42908
201 4 0 -0.41963 13.27853 11.28615
202 4 0 4.52992 -2.71614 13.81471
203 4 0 4.35344 -4.22959 16.24214
204 4 0 -0.50462 10.15601 16.09331
205 4 0 0.62433 8.97889 13.73895
206 4 0 0.56724 10.59694 11.36411
207 3 0 0.00096 12.73567 10.16748
208 3 0 4.89825 -2.59873 11.29700
209 3 0 3.95800 -2.98423 16.25435
210 3 0 4.32286 -4.96349 17.32127
212 3 0 0.61484 8.24685 14.84092
213 3 0 1.10655 8.46470 12.62834
214 1 0 4.97724 6.40572 13.08431
215 1 0 5.44821 5.81401 11.82868
216 1 0 5.51724 6.62855 10.62193
217 1 0 5.05807 8.01538 10.63132
218 1 0 4.51396 8.59276 11.87239
219 1 0 4.50352 7.78962 13.10217
220 2 0 5.79482 3.93091 12.85471
221 2 0 6.33172 4.13940 10.80796
222 2 0 5.53753 8.25505 8.57178
223 2 0 4.67575 9.93748 9.60077
224 2 0 3.59590 9.45185 14.17909
227 2 0 3.93019 7.57848 15.18224
228 4 0 5.02777 5.63785 14.32517
229 4 0 5.83137 4.51760 11.79661
230 4 0 6.00785 6.03105 9.36918
233 4 0 5.11275 8.76036 9.51801
234 4 0 3.98380 9.93748 11.87237
235 4 0 4.04090 8.31943 14.24721
236 3 0 4.60718 6.18071 15.44384
239 3 0 5.46305 4.40020 14.31433
240 3 0 6.40328 4.78569 9.35697
241 3 0 6.03842 6.76495 8.29004
242 3 0 3.99329 10.66952 10.77039
243 3 0 3.50158 10.45167 12.98299
244 1 0 6.44289 12.51066 12.52701
245 1 0 11.72508 -4.01254 13.78265
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346 2 0 7.55232 1.38002 9.60077
347 2 0 6.47247 0.89439 14.17908
348 2 0 6.80677 -0.97898 15.18224
349 4 0 7.90435 -2.91961 14.32517
350 4 0 2.95479 13.07506 11.79661
351 4 0 3.13127 14.58851 9.36918
352 4 0 7.98933 0.20291 9.51801
353 4 0 6.86038 1.38003 11.87237
354 4 0 6.91748 -0.23802 14.24721
355 3 0 7.48376 -2.37675 15.44384
356 3 0 8.33963 -4.15726 14.31432
357 3 0 3.52670 13.34315 9.35697
358 3 0 3.16184 15.32241 8.29004
359 3 0 6.86987 2.11207 10.77040
360 3 0 6.37815 1.89422 12.98298
361 1 0 9.31946 3.95321 12.52701
362 1 0 8.84849 4.54491 13.78265
363 1 0 8.77946 3.73037 14.98939
364 1 0 9.23864 2.34355 14.98000
365 1 0 9.78276 1.76617 13.73893
366 1 0 9.79318 2.56930 12.50915
367 2 0 8.50188 6.42801 12.75661
368 2 0 7.96499 6.21951 14.80336
369 2 0 8.75918 2.10387 17.03954
370 2 0 9.62097 0.42144 16.01055
371 2 0 10.70080 0.90708 11.43224
372 2 0 10.36653 2.78045 10.42908
373 4 0 9.26894 4.72108 11.28615
374 4 0 8.46533 5.84132 13.81471
375 4 0 8.28886 4.32787 16.24214
376 4 0 9.18396 1.59856 16.09331
377 4 0 10.31291 0.42144 13.73895
378 4 0 10.25581 2.03949 11.36411
379 3 0 9.68954 4.17822 10.16748
380 3 0 8.83366 5.95873 11.29699
381 3 0 7.89342 5.57323 16.25436
382 3 0 8.25828 3.59397 17.32127
383 3 0 10.30342 -0.31060 14.84093
384 3 0 10.79513 -0.09275 12.62833

1496
examples/reax/dump.reax.tatb
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1
examples/reax/in.reax.tatb
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@ -21,5 +21,6 @@ timestep 0.0625
dump 1 all atom 25 dump.reax.tatb
dump_modify 1 scale no
fix 2 all write/reax/bonds 25 bonds.reax.tatb
run 25