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lAMMPS data file generated by the Towhee Monte Carlo code
20 atoms
19 bonds
33 angles
41 dihedrals
3 impropers
13 atom types
12 bond types
21 angle types
10 dihedral types
3 improper types
0.0 40. xlo xhi
0.0 40. ylo yhi
0.0 40. zlo zhi
Masses
1 14.0067
2 12.0107
3 12.0107
4 15.9994
5 1.00790
6 1.00790
7 14.0067
8 12.0107
9 12.0107
10 15.9994
11 12.0107
12 1.00790
13 1.00790
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
Pair Coeffs
1 0.2 3.29632525 0.2 3.29632525
2 0.055 3.87540941 0.01 3.38541512
3 0.11 3.56359486 0.11 3.56359486
4 0.12 3.02905563 0.12 2.4945164
5 0.046 0.400013523 0.046 0.400013523
6 0.022 2.35197261 0.022 2.35197261
7 0.2 3.29632525 0.2 2.76178602
8 0.02 4.05358915 0.01 3.38541512
9 0.07 3.56359486 0.07 3.56359486
10 0.12 3.02905563 0.12 3.02905563
11 0.08 3.67050271 0.01 3.38541512
12 0.046 0.400013523 0.046 0.400013523
13 0.022 2.35197261 0.022 2.35197261
Bond Coeffs
1 200. 1.48
2 403. 1.04
3 250. 1.49
4 330. 1.08
5 620. 1.23
6 370. 1.345
7 320. 1.43
8 440. 0.997
9 200. 1.522
10 222.5 1.538
11 525. 1.26
12 322. 1.111
Angle Coeffs
1 43.7 110. 0. 0.
2 51.5 107.5 0. 0.
3 30. 109.5 20. 2.074
4 80. 121. 0. 0.
5 80. 116.5 0. 0.
6 50. 109.5 0. 0.
7 50. 120. 0. 0.
8 34. 123. 0. 0.
9 80. 122.5 0. 0.
10 44. 109.5 0. 0.
11 36. 115. 0. 0.
12 50. 107. 0. 0.
13 70. 113.5 0. 0.
14 48. 108. 0. 0.
15 35. 117. 0. 0.
16 40. 118. 50. 2.388
17 33.43 110.1 22.53 2.179
18 52. 108. 0. 0.
19 100. 124. 70. 2.225
20 35. 111. 0. 0.
21 35.5 108.4 5.4 1.802
Dihedral Coeffs
1 0.0 1 0 1.0
2 0.4 1 0 1.0
3 1.6 1 0 1.0
4 2.5 2 180 1.0
5 2.5 2 180 1.0
6 0.1 3 0 1.0
7 0.2 1 180 1.0
8 1.8 1 0 1.0
9 0.05 6 180 1.0
10 0.2 3 0 1.0
Improper Coeffs
1 120. 0.
2 20. 0.
3 96. 0.
Atoms
1 1 1 -0.300 5.00000 5.00000 5.00000 0 0 0
2 1 2 0.130 4.33523 4.42477 6.18306 0 0 0
3 1 3 0.510 5.14033 3.26351 6.56987 0 0 0
4 1 4 -0.510 6.17886 3.31901 7.27511 0 0 0
5 1 5 0.330 4.65000 5.96476 4.84205 0 0 0
6 1 5 0.330 4.70020 4.50290 4.16112 0 0 0
7 1 5 0.330 6.04541 5.00808 5.13623 0 0 0
8 1 6 0.090 3.29277 4.07012 5.88297 0 0 0
9 1 6 0.090 4.48058 5.22109 6.85400 0 0 0
10 1 7 -0.470 4.81273 2.02649 5.98317 0 0 0
11 1 8 0.070 5.79747 0.96294 6.12463 0 0 0
12 1 9 0.340 5.57367 0.29351 7.48571 0 0 0
13 1 10 -0.670 4.98727 -0.81281 7.47216 0 0 0
14 1 11 -0.270 7.25044 1.32332 5.84963 0 0 0
15 1 10 -0.670 5.93868 0.86143 8.46899 0 0 0
16 1 12 0.310 4.06760 1.79483 5.33536 0 0 0
17 1 6 0.090 5.53147 0.16544 5.39413 0 0 0
18 1 13 0.090 7.89640 0.51366 5.52968 0 0 0
19 1 13 0.090 7.73239 1.70746 6.72391 0 0 0
20 1 13 0.090 7.19979 2.09229 4.98608 0 0 0
Bonds
1 1 1 2
2 2 1 5
3 2 1 6
4 2 1 7
5 3 2 3
6 4 2 9
7 4 2 8
8 5 3 4
9 6 3 10
10 7 10 11
11 8 10 16
12 9 11 12
13 10 11 14
14 4 11 17
15 11 12 13
16 11 12 15
17 12 14 18
18 12 14 19
19 12 14 20
Angles
1 1 1 2 3
2 2 1 2 9
3 2 1 2 8
4 3 2 1 5
5 3 2 1 6
6 3 2 1 7
7 4 2 3 4
8 5 2 3 10
9 6 3 2 9
10 6 3 2 8
11 7 3 10 11
12 8 3 10 16
13 9 4 3 10
14 10 5 1 6
15 10 5 1 7
16 10 6 1 7
17 11 8 2 9
18 12 10 11 12
19 13 10 11 14
20 14 10 11 17
21 15 11 10 16
22 16 11 12 13
23 16 11 12 15
24 17 11 14 18
25 17 11 14 19
26 17 11 14 20
27 18 12 11 14
28 6 12 11 17
29 19 13 12 15
30 20 14 11 17
31 21 18 14 19
32 21 18 14 20
33 21 19 14 20
Dihedrals
1 1 1 2 3 4
2 2 1 2 3 10
3 3 2 3 10 11
4 4 2 3 10 11
5 5 2 3 10 16
6 6 3 2 1 5
7 6 3 2 1 6
8 6 3 2 1 7
9 7 3 10 11 12
10 8 3 10 11 14
11 1 3 10 11 17
12 1 4 3 2 9
13 1 4 3 2 8
14 5 4 3 10 11
15 5 4 3 10 16
16 6 5 1 2 9
17 6 5 1 2 8
18 6 6 1 2 9
19 6 6 1 2 8
20 6 7 1 2 9
21 6 7 1 2 8
22 1 8 2 3 10
23 1 9 2 3 10
24 9 10 11 12 13
25 9 10 11 12 15
26 10 10 11 14 18
27 10 10 11 14 19
28 10 10 11 14 20
29 1 12 11 10 16
30 10 12 11 14 18
31 10 12 11 14 19
32 10 12 11 14 20
33 9 13 12 11 14
34 9 13 12 11 17
35 1 14 11 10 16
36 9 14 11 12 15
37 9 15 12 11 17
38 1 16 10 11 17
39 10 17 11 14 18
40 10 17 11 14 19
41 10 17 11 14 20
Impropers
1 1 3 2 10 4
2 2 10 3 11 16
3 3 12 11 15 13