LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for PyAC_bulk-clayff
1280 atoms
128 bonds
0 angles
0 dihedrals
0 impropers
5 atom types
1 bond types
-10.320000000 10.320000000 xlo xhi
-17.931646038 17.931646038 ylo yhi
-9.196614681 9.196614681 zlo zhi
0.225338675 -3.393877748 -0.363656523 xy xz yz
Masses
1 26.981540 # ao
2 28.085500 # st
3 15.999400 # ob
4 15.999400 # oh
5 1.007970 # ho
Pair Coeffs # lj/cut/coul/long
1 0.0000013297 4.2713219316 # ao
2 0.0000018402 3.3019566252 # st
3 0.1554164124 3.1655200879 # ob
4 0.1554164124 3.1655200879 # oh
5 0.0000000000 0.0000000000 # ho
Bond Coeffs # harmonic
1 553.9350 1.0000 # oh-ho
Atoms # full
1 1 1 1.575000 2.586827862 1.497292339 0.000000000 0 0 0 # ao
2 1 2 2.100000 3.405022262 8.885904024 2.679766593 0 0 0 # st
3 1 2 2.100000 3.441353082 2.867020152 2.686199476 0 0 0 # st
4 1 3 -1.050000 3.155524937 -0.004862688 1.061430252 0 0 0 # ob
5 1 3 -1.050000 3.594863921 2.739521172 1.064187192 0 0 0 # ob
6 1 4 -0.950000 0.995124606 1.708058368 0.993425143 0 0 0 # oh
7 1 3 -1.050000 -0.330143482 3.423343273 3.298245183 0 0 0 # ob
8 1 3 -1.050000 3.142554965 1.402537899 3.293650032 0 0 0 # ob
9 1 3 -1.050000 2.273933480 3.907815288 3.055632561 0 0 0 # ob
10 1 5 0.425000 2.086674864 1.701199854 1.194847627 0 0 0 # ho
11 1 1 1.575000 5.194995167 5.980203650 0.000000000 0 0 0 # ao
12 1 2 2.100000 0.796854958 4.402992713 2.679766593 0 0 0 # st
13 1 2 2.100000 0.889520539 7.349931463 2.686199476 0 0 0 # st
14 1 3 -1.050000 0.603692394 4.478048622 1.061430252 0 0 0 # ob
15 1 3 -1.050000 1.043031378 7.222432482 1.064187192 0 0 0 # ob
16 1 4 -0.950000 3.603291911 6.190969679 0.993425143 0 0 0 # oh
17 1 3 -1.050000 2.278023822 7.906254584 3.298245183 0 0 0 # ob
18 1 3 -1.050000 0.590722422 5.885449210 3.293650032 0 0 0 # ob
19 1 3 -1.050000 -0.277899062 8.390726598 3.055632561 0 0 0 # ob
20 1 5 0.425000 4.694842168 6.184111165 1.194847627 0 0 0 # ho
21 1 1 1.575000 2.629506747 7.468530282 0.000000000 0 0 0 # ao
22 1 2 2.100000 1.811312347 0.079918597 -2.679766593 0 0 0 # st
23 1 2 2.100000 1.774981527 6.098802469 -2.686199476 0 0 0 # st
24 1 3 -1.050000 2.060809673 8.970685310 -1.061430252 0 0 0 # ob
25 1 3 -1.050000 1.621470689 6.226301450 -1.064187192 0 0 0 # ob
26 1 4 -0.950000 4.221210003 7.257764253 -0.993425143 0 0 0 # oh
27 1 3 -1.050000 5.546478091 5.542479348 -3.298245183 0 0 0 # ob
28 1 3 -1.050000 2.073779644 7.563284723 -3.293650032 0 0 0 # ob
29 1 3 -1.050000 2.942401129 5.058007334 -3.055632561 0 0 0 # ob
30 1 5 0.425000 3.129659745 7.264622768 -1.194847627 0 0 0 # ho
31 1 1 1.575000 0.021339443 2.985618971 0.000000000 0 0 0 # ao
32 1 2 2.100000 4.419479652 4.562829908 -2.679766593 0 0 0 # st
33 1 2 2.100000 4.326814070 1.615891159 -2.686199476 0 0 0 # st
34 1 3 -1.050000 4.612642215 4.487773999 -1.061430252 0 0 0 # ob
35 1 3 -1.050000 4.173303231 1.743390139 -1.064187192 0 0 0 # ob
36 1 4 -0.950000 1.613042699 2.774852942 -0.993425143 0 0 0 # oh
37 1 3 -1.050000 2.938310787 1.059568038 -3.298245183 0 0 0 # ob
38 1 3 -1.050000 4.625612187 3.080373412 -3.293650032 0 0 0 # ob
39 1 3 -1.050000 5.494233672 0.575096023 -3.055632561 0 0 0 # ob
40 1 5 0.425000 0.521492441 2.781711457 -1.194847627 0 0 0 # ho
41 1 1 1.575000 7.746827709 1.497292339 0.000000000 0 0 0 # ao
42 1 2 2.100000 -12.074977890 8.885904024 2.679766593 1 0 0 # st
43 1 2 2.100000 -12.038647070 2.867020152 2.686199476 1 0 0 # st
44 1 3 -1.050000 8.315524784 -0.004862688 1.061430252 0 0 0 # ob
45 1 3 -1.050000 -11.885136232 2.739521172 1.064187192 1 0 0 # ob
46 1 4 -0.950000 6.155124454 1.708058368 0.993425143 0 0 0 # oh
47 1 3 -1.050000 4.829856365 3.423343273 3.298245183 0 0 0 # ob
48 1 3 -1.050000 -12.337445188 1.402537899 3.293650032 1 0 0 # ob
49 1 3 -1.050000 7.433933328 3.907815288 3.055632561 0 0 0 # ob
50 1 5 0.425000 7.246674711 1.701199854 1.194847627 0 0 0 # ho
51 1 1 1.575000 -10.285004986 5.980203650 0.000000000 1 0 0 # ao
52 1 2 2.100000 5.956854805 4.402992713 2.679766593 0 0 0 # st
53 1 2 2.100000 6.049520387 7.349931463 2.686199476 0 0 0 # st
54 1 3 -1.050000 5.763692241 4.478048622 1.061430252 0 0 0 # ob
55 1 3 -1.050000 6.203031225 7.222432482 1.064187192 0 0 0 # ob
56 1 4 -0.950000 -11.876708242 6.190969679 0.993425143 1 0 0 # oh
57 1 3 -1.050000 7.438023670 7.906254584 3.298245183 0 0 0 # ob
58 1 3 -1.050000 5.750722269 5.885449210 3.293650032 0 0 0 # ob
59 1 3 -1.050000 4.882100785 8.390726598 3.055632561 0 0 0 # ob
60 1 5 0.425000 -10.785157984 6.184111165 1.194847627 1 0 0 # ho
61 1 1 1.575000 7.789506595 7.468530282 0.000000000 0 0 0 # ao
62 1 2 2.100000 6.971312194 0.079918597 -2.679766593 0 0 0 # st
63 1 2 2.100000 6.934981375 6.098802469 -2.686199476 0 0 0 # st
64 1 3 -1.050000 7.220809520 8.970685310 -1.061430252 0 0 0 # ob
65 1 3 -1.050000 6.781470536 6.226301450 -1.064187192 0 0 0 # ob
66 1 4 -0.950000 -11.258790149 7.257764253 -0.993425143 1 0 0 # oh
67 1 3 -1.050000 -9.933522061 5.542479348 -3.298245183 1 0 0 # ob
68 1 3 -1.050000 7.233779492 7.563284723 -3.293650032 0 0 0 # ob
69 1 3 -1.050000 8.102400976 5.058007334 -3.055632561 0 0 0 # ob
70 1 5 0.425000 8.289659593 7.264622768 -1.194847627 0 0 0 # ho
71 1 1 1.575000 5.181339290 2.985618971 0.000000000 0 0 0 # ao
72 1 2 2.100000 -11.060520501 4.562829908 -2.679766593 1 0 0 # st
73 1 2 2.100000 -11.153186083 1.615891159 -2.686199476 1 0 0 # st
74 1 3 -1.050000 -10.867357937 4.487773999 -1.061430252 1 0 0 # ob
75 1 3 -1.050000 -11.306696921 1.743390139 -1.064187192 1 0 0 # ob
76 1 4 -0.950000 6.773042546 2.774852942 -0.993425143 0 0 0 # oh
77 1 3 -1.050000 8.098310634 1.059568038 -3.298245183 0 0 0 # ob
78 1 3 -1.050000 -10.854387965 3.080373412 -3.293650032 1 0 0 # ob
79 1 3 -1.050000 -9.985766481 0.575096023 -3.055632561 1 0 0 # ob
80 1 5 0.425000 5.681492288 2.781711457 -1.194847627 0 0 0 # ho
81 1 1 1.575000 -7.733172443 1.497292339 0.000000000 1 0 0 # ao
82 1 2 2.100000 -6.914978043 8.885904024 2.679766593 1 0 0 # st
83 1 2 2.100000 -6.878647223 2.867020152 2.686199476 1 0 0 # st
84 1 3 -1.050000 -7.164475369 -0.004862688 1.061430252 1 0 0 # ob
85 1 3 -1.050000 -6.725136384 2.739521172 1.064187192 1 0 0 # ob
86 1 4 -0.950000 -9.324875699 1.708058368 0.993425143 1 0 0 # oh
87 1 3 -1.050000 -10.650143787 3.423343273 3.298245183 1 0 0 # ob
88 1 3 -1.050000 -7.177445340 1.402537899 3.293650032 1 0 0 # ob
89 1 3 -1.050000 -8.046066825 3.907815288 3.055632561 1 0 0 # ob
90 1 5 0.425000 -8.233325441 1.701199854 1.194847627 1 0 0 # ho
91 1 1 1.575000 -5.125005139 5.980203650 0.000000000 1 0 0 # ao
92 1 2 2.100000 -9.523145348 4.402992713 2.679766593 1 0 0 # st
93 1 2 2.100000 -9.430479766 7.349931463 2.686199476 1 0 0 # st
94 1 3 -1.050000 -9.716307911 4.478048622 1.061430252 1 0 0 # ob
95 1 3 -1.050000 -9.276968927 7.222432482 1.064187192 1 0 0 # ob
96 1 4 -0.950000 -6.716708394 6.190969679 0.993425143 1 0 0 # oh
97 1 3 -1.050000 -8.041976483 7.906254584 3.298245183 1 0 0 # ob
98 1 3 -1.050000 -9.729277883 5.885449210 3.293650032 1 0 0 # ob
99 1 3 -1.050000 -10.597899368 8.390726598 3.055632561 1 0 0 # ob
100 1 5 0.425000 -5.625158137 6.184111165 1.194847627 1 0 0 # ho
101 1 1 1.575000 -7.690493558 7.468530282 0.000000000 1 0 0 # ao
102 1 2 2.100000 -8.508687958 0.079918597 -2.679766593 1 0 0 # st
103 1 2 2.100000 -8.545018778 6.098802469 -2.686199476 1 0 0 # st
104 1 3 -1.050000 -8.259190633 8.970685310 -1.061430252 1 0 0 # ob
105 1 3 -1.050000 -8.698529617 6.226301450 -1.064187192 1 0 0 # ob
106 1 4 -0.950000 -6.098790302 7.257764253 -0.993425143 1 0 0 # oh
107 1 3 -1.050000 -4.773522214 5.542479348 -3.298245183 1 0 0 # ob
108 1 3 -1.050000 -8.246220661 7.563284723 -3.293650032 1 0 0 # ob
109 1 3 -1.050000 -7.377599176 5.058007334 -3.055632561 1 0 0 # ob
110 1 5 0.425000 -7.190340560 7.264622768 -1.194847627 1 0 0 # ho
111 1 1 1.575000 -10.298660863 2.985618971 0.000000000 1 0 0 # ao
112 1 2 2.100000 -5.900520654 4.562829908 -2.679766593 1 0 0 # st
113 1 2 2.100000 -5.993186235 1.615891159 -2.686199476 1 0 0 # st
114 1 3 -1.050000 -5.707358090 4.487773999 -1.061430252 1 0 0 # ob
115 1 3 -1.050000 -6.146697074 1.743390139 -1.064187192 1 0 0 # ob
116 1 4 -0.950000 -8.706957607 2.774852942 -0.993425143 1 0 0 # oh
117 1 3 -1.050000 -7.381689518 1.059568038 -3.298245183 1 0 0 # ob
118 1 3 -1.050000 -5.694388118 3.080373412 -3.293650032 1 0 0 # ob
119 1 3 -1.050000 -4.825766634 0.575096023 -3.055632561 1 0 0 # ob
120 1 5 0.425000 -9.798507864 2.781711457 -1.194847627 1 0 0 # ho
121 1 1 1.575000 -2.573172596 1.497292339 0.000000000 1 0 0 # ao
122 1 2 2.100000 -1.754978196 8.885904024 2.679766593 1 0 0 # st
123 1 2 2.100000 -1.718647376 2.867020152 2.686199476 1 0 0 # st
124 1 3 -1.050000 -2.004475521 -0.004862688 1.061430252 1 0 0 # ob
125 1 3 -1.050000 -1.565136537 2.739521172 1.064187192 1 0 0 # ob
126 1 4 -0.950000 -4.164875852 1.708058368 0.993425143 1 0 0 # oh
127 1 3 -1.050000 -5.490143940 3.423343273 3.298245183 1 0 0 # ob
128 1 3 -1.050000 -2.017445493 1.402537899 3.293650032 1 0 0 # ob
129 1 3 -1.050000 -2.886066977 3.907815288 3.055632561 1 0 0 # ob
130 1 5 0.425000 -3.073325594 1.701199854 1.194847627 1 0 0 # ho
131 1 1 1.575000 0.034994709 5.980203650 0.000000000 1 0 0 # ao
132 1 2 2.100000 -4.363145500 4.402992713 2.679766593 1 0 0 # st
133 1 2 2.100000 -4.270479918 7.349931463 2.686199476 1 0 0 # st
134 1 3 -1.050000 -4.556308064 4.478048622 1.061430252 1 0 0 # ob
135 1 3 -1.050000 -4.116969080 7.222432482 1.064187192 1 0 0 # ob
136 1 4 -0.950000 -1.556708547 6.190969679 0.993425143 1 0 0 # oh
137 1 3 -1.050000 -2.881976635 7.906254584 3.298245183 1 0 0 # ob
138 1 3 -1.050000 -4.569278036 5.885449210 3.293650032 1 0 0 # ob
139 1 3 -1.050000 -5.437899520 8.390726598 3.055632561 1 0 0 # ob
140 1 5 0.425000 -0.465158289 6.184111165 1.194847627 1 0 0 # ho
141 1 1 1.575000 -2.530493711 7.468530282 0.000000000 1 0 0 # ao
142 1 2 2.100000 -3.348688111 0.079918597 -2.679766593 1 0 0 # st
143 1 2 2.100000 -3.385018931 6.098802469 -2.686199476 1 0 0 # st
144 1 3 -1.050000 -3.099190785 8.970685310 -1.061430252 1 0 0 # ob
145 1 3 -1.050000 -3.538529769 6.226301450 -1.064187192 1 0 0 # ob
146 1 4 -0.950000 -0.938790455 7.257764253 -0.993425143 1 0 0 # oh
147 1 3 -1.050000 0.386477634 5.542479348 -3.298245183 1 0 0 # ob
148 1 3 -1.050000 -3.086220813 7.563284723 -3.293650032 1 0 0 # ob
149 1 3 -1.050000 -2.217599329 5.058007334 -3.055632561 1 0 0 # ob
150 1 5 0.425000 -2.030340712 7.264622768 -1.194847627 1 0 0 # ho
151 1 1 1.575000 -5.138661015 2.985618971 0.000000000 1 0 0 # ao
152 1 2 2.100000 -0.740520806 4.562829908 -2.679766593 1 0 0 # st
153 1 2 2.100000 -0.833186388 1.615891159 -2.686199476 1 0 0 # st
154 1 3 -1.050000 -0.547358242 4.487773999 -1.061430252 1 0 0 # ob
155 1 3 -1.050000 -0.986697226 1.743390139 -1.064187192 1 0 0 # ob
156 1 4 -0.950000 -3.546957759 2.774852942 -0.993425143 1 0 0 # oh
157 1 3 -1.050000 -2.221689671 1.059568038 -3.298245183 1 0 0 # ob
158 1 3 -1.050000 -0.534388271 3.080373412 -3.293650032 1 0 0 # ob
159 1 3 -1.050000 0.334233214 0.575096023 -3.055632561 1 0 0 # ob
160 1 5 0.425000 -4.638508017 2.781711457 -1.194847627 1 0 0 # ho
161 1 1 1.575000 2.643162624 10.463114961 0.000000000 0 0 0 # ao
162 1 2 2.100000 3.236018349 -18.011565429 2.679766593 0 1 0 # st
163 1 2 2.100000 3.497687844 11.832842774 2.686199476 0 0 0 # st
164 1 3 -1.050000 3.211859698 8.960959933 1.061430252 0 0 0 # ob
165 1 3 -1.050000 3.651198683 11.705343793 1.064187192 0 0 0 # ob
166 1 4 -0.950000 1.051459368 10.673880990 0.993425143 0 0 0 # oh
167 1 3 -1.050000 -0.273808720 12.389165895 3.298245183 0 0 0 # ob
168 1 3 -1.050000 3.198889727 10.368360521 3.293650032 0 0 0 # ob
169 1 3 -1.050000 2.330268242 12.873637909 3.055632561 0 0 0 # ob
170 1 5 0.425000 2.143009626 10.667022476 1.194847627 0 0 0 # ho
171 1 1 1.575000 5.251329928 14.946026272 0.000000000 0 0 0 # ao
172 1 2 2.100000 0.853189719 13.368815335 2.679766593 0 0 0 # st
173 1 2 2.100000 0.945855301 16.315754084 2.686199476 0 0 0 # st
174 1 3 -1.050000 0.660027156 13.443871244 1.061430252 0 0 0 # ob
175 1 3 -1.050000 1.099366140 16.188255104 1.064187192 0 0 0 # ob
176 1 4 -0.950000 3.659626673 15.156792301 0.993425143 0 0 0 # oh
177 1 3 -1.050000 2.334358584 16.872077205 3.298245183 0 0 0 # ob
178 1 3 -1.050000 0.647057184 14.851271831 3.293650032 0 0 0 # ob
179 1 3 -1.050000 -0.221564301 17.356549220 3.055632561 0 0 0 # ob
180 1 5 0.425000 4.751176930 15.149933786 1.194847627 0 0 0 # ho
181 1 1 1.575000 2.685841509 16.434352904 0.000000000 0 0 0 # ao
182 1 2 2.100000 1.867647109 9.045741219 -2.679766593 0 0 0 # st
183 1 2 2.100000 1.831316289 15.064625091 -2.686199476 0 0 0 # st
184 1 3 -1.050000 1.891805759 -17.926784144 -1.061430252 0 1 0 # ob
185 1 3 -1.050000 1.677805450 15.192124071 -1.064187192 0 0 0 # ob
186 1 4 -0.950000 4.277544765 16.223586875 -0.993425143 0 0 0 # oh
187 1 3 -1.050000 5.602812853 14.508301970 -3.298245183 0 0 0 # ob
188 1 3 -1.050000 2.130114406 16.529107344 -3.293650032 0 0 0 # ob
189 1 3 -1.050000 2.998735891 14.023829955 -3.055632561 0 0 0 # ob
190 1 5 0.425000 3.185994507 16.230445389 -1.194847627 0 0 0 # ho
191 1 1 1.575000 0.077674204 11.951441593 0.000000000 0 0 0 # ao
192 1 2 2.100000 4.475814413 13.528652530 -2.679766593 0 0 0 # st
193 1 2 2.100000 4.383148832 10.581713780 -2.686199476 0 0 0 # st
194 1 3 -1.050000 4.668976977 13.453596621 -1.061430252 0 0 0 # ob
195 1 3 -1.050000 4.229637993 10.709212761 -1.064187192 0 0 0 # ob
196 1 4 -0.950000 1.669377460 11.740675564 -0.993425143 0 0 0 # oh
197 1 3 -1.050000 2.994645549 10.025390659 -3.298245183 0 0 0 # ob
198 1 3 -1.050000 4.681946949 12.046196033 -3.293650032 0 0 0 # ob
199 1 3 -1.050000 5.550568433 9.540918645 -3.055632561 0 0 0 # ob
200 1 5 0.425000 0.577827203 11.747534078 -1.194847627 0 0 0 # ho
201 1 1 1.575000 7.803162471 10.463114961 0.000000000 0 0 0 # ao
202 1 2 2.100000 -12.243981804 -18.011565429 2.679766593 1 1 0 # st
203 1 2 2.100000 -11.982312309 11.832842774 2.686199476 1 0 0 # st
204 1 3 -1.050000 8.371859546 8.960959933 1.061430252 0 0 0 # ob
205 1 3 -1.050000 -11.828801470 11.705343793 1.064187192 1 0 0 # ob
206 1 4 -0.950000 6.211459215 10.673880990 0.993425143 0 0 0 # oh
207 1 3 -1.050000 4.886191127 12.389165895 3.298245183 0 0 0 # ob
208 1 3 -1.050000 -12.281110426 10.368360521 3.293650032 1 0 0 # ob
209 1 3 -1.050000 7.490268090 12.873637909 3.055632561 0 0 0 # ob
210 1 5 0.425000 7.303009473 10.667022476 1.194847627 0 0 0 # ho
211 1 1 1.575000 -10.228670224 14.946026272 0.000000000 1 0 0 # ao
212 1 2 2.100000 6.013189567 13.368815335 2.679766593 0 0 0 # st
213 1 2 2.100000 6.105855149 16.315754084 2.686199476 0 0 0 # st
214 1 3 -1.050000 5.820027003 13.443871244 1.061430252 0 0 0 # ob
215 1 3 -1.050000 6.259365987 16.188255104 1.064187192 0 0 0 # ob
216 1 4 -0.950000 -11.820373480 15.156792301 0.993425143 1 0 0 # oh
217 1 3 -1.050000 7.494358432 16.872077205 3.298245183 0 0 0 # ob
218 1 3 -1.050000 5.807057031 14.851271831 3.293650032 0 0 0 # ob
219 1 3 -1.050000 4.938435547 17.356549220 3.055632561 0 0 0 # ob
220 1 5 0.425000 -10.728823222 15.149933786 1.194847627 1 0 0 # ho
221 1 1 1.575000 7.845841356 16.434352904 0.000000000 0 0 0 # ao
222 1 2 2.100000 7.027646956 9.045741219 -2.679766593 0 0 0 # st
223 1 2 2.100000 6.991316136 15.064625091 -2.686199476 0 0 0 # st
224 1 3 -1.050000 7.051805607 -17.926784144 -1.061430252 0 1 0 # ob
225 1 3 -1.050000 6.837805298 15.192124071 -1.064187192 0 0 0 # ob
226 1 4 -0.950000 -11.202455388 16.223586875 -0.993425143 1 0 0 # oh
227 1 3 -1.050000 -9.877187299 14.508301970 -3.298245183 1 0 0 # ob
228 1 3 -1.050000 7.290114254 16.529107344 -3.293650032 0 0 0 # ob
229 1 3 -1.050000 8.158735738 14.023829955 -3.055632561 0 0 0 # ob
230 1 5 0.425000 8.345994355 16.230445389 -1.194847627 0 0 0 # ho
231 1 1 1.575000 5.237674052 11.951441593 0.000000000 0 0 0 # ao
232 1 2 2.100000 -11.004185739 13.528652530 -2.679766593 1 0 0 # st
233 1 2 2.100000 -11.096851321 10.581713780 -2.686199476 1 0 0 # st
234 1 3 -1.050000 -10.811023175 13.453596621 -1.061430252 1 0 0 # ob
235 1 3 -1.050000 -11.250362159 10.709212761 -1.064187192 1 0 0 # ob
236 1 4 -0.950000 6.829377308 11.740675564 -0.993425143 0 0 0 # oh
237 1 3 -1.050000 8.154645396 10.025390659 -3.298245183 0 0 0 # ob
238 1 3 -1.050000 -10.798053204 12.046196033 -3.293650032 1 0 0 # ob
239 1 3 -1.050000 -9.929431719 9.540918645 -3.055632561 1 0 0 # ob
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1202 1 2 2.100000 -5.274373434 0.101908040 -6.523590700 1 1 1 # st
1203 1 2 2.100000 -5.238042614 -5.916975832 -6.517157818 1 1 1 # st
1204 1 3 -1.050000 -5.523870760 -8.788858673 -8.141927041 1 1 1 # ob
1205 1 3 -1.050000 -5.084531776 -6.044474812 -8.139170101 1 1 1 # ob
1206 1 4 -0.950000 -7.684271090 -7.075937616 -8.209932150 1 1 1 # oh
1207 1 3 -1.050000 -9.009539178 -5.360652711 -5.905112111 1 1 1 # ob
1208 1 3 -1.050000 -5.536840731 -7.381458085 -5.909707262 1 1 1 # ob
1209 1 3 -1.050000 -6.405462216 -4.876180697 -6.147724732 1 1 1 # ob
1210 1 5 0.425000 -6.592720833 -7.082796130 -8.008509666 1 1 1 # ho
1211 1 1 1.575000 -6.878278278 -3.167448857 9.189872068 1 1 0 # ao
1212 1 2 2.100000 -7.882540739 -4.381003271 -6.523590700 1 1 1 # st
1213 1 2 2.100000 -7.789875157 -1.434064521 -6.517157818 1 1 1 # st
1214 1 3 -1.050000 -8.075703302 -4.305947362 -8.141927041 1 1 1 # ob
1215 1 3 -1.050000 -7.636364318 -1.561563502 -8.139170101 1 1 1 # ob
1216 1 4 -0.950000 -5.076103786 -2.593026305 -8.209932150 1 1 1 # oh
1217 1 3 -1.050000 -6.401371874 -0.877741400 -5.905112111 1 1 1 # ob
1218 1 3 -1.050000 -8.088673274 -2.898546774 -5.909707262 1 1 1 # ob
1219 1 3 -1.050000 -8.957294759 -0.393269386 -6.147724732 1 1 1 # ob
1220 1 5 0.425000 -3.984553528 -2.599884819 -8.008509666 1 1 1 # ho
1221 1 1 1.575000 -9.443766697 -1.679122225 9.189872068 1 1 0 # ao
1222 1 2 2.100000 -10.261961097 -9.067733910 6.510105475 1 1 0 # st
1223 1 2 2.100000 -10.298291917 -3.048850038 6.503672592 1 1 0 # st
1224 1 3 -1.050000 -10.012463772 -0.176967197 8.128441816 1 1 0 # ob
1225 1 3 -1.050000 -10.451802756 -2.921351057 8.125684876 1 1 0 # ob
1226 1 4 -0.950000 -7.852063441 -1.889888254 8.196446925 1 1 0 # oh
1227 1 3 -1.050000 -6.526795353 -3.605173159 5.891626886 1 1 0 # ob
1228 1 3 -1.050000 -9.999493800 -1.584367785 5.896222036 1 1 0 # ob
1229 1 3 -1.050000 -9.130872315 -4.089645173 6.134239507 1 1 0 # ob
1230 1 5 0.425000 -8.943613699 -1.883029740 7.995024441 1 1 0 # ho
1231 1 1 1.575000 -12.051934002 -6.162033536 9.189872068 1 1 0 # ao
1232 1 2 2.100000 -7.653793793 -4.584822599 6.510105475 1 1 0 # st
1233 1 2 2.100000 -7.746459374 -7.531761349 6.503672592 1 1 0 # st
1234 1 3 -1.050000 -7.460631229 -4.659878508 8.128441816 1 1 0 # ob
1235 1 3 -1.050000 -7.899970213 -7.404262368 8.125684876 1 1 0 # ob
1236 1 4 -0.950000 -10.460230746 -6.372799565 8.196446925 1 1 0 # oh
1237 1 3 -1.050000 -9.134962657 -8.088084470 5.891626886 1 1 0 # ob
1238 1 3 -1.050000 -7.447661257 -6.067279095 5.896222036 1 1 0 # ob
1239 1 3 -1.050000 -6.579039773 -8.572556484 6.134239507 1 1 0 # ob
1240 1 5 0.425000 -11.551781003 -6.365941050 7.995024441 1 1 0 # ho
1241 1 1 1.575000 -4.326445735 -7.650360168 9.189872068 1 1 0 # ao
1242 1 2 2.100000 -0.114373587 0.101908040 -6.523590700 1 1 1 # st
1243 1 2 2.100000 -0.078042767 -5.916975832 -6.517157818 1 1 1 # st
1244 1 3 -1.050000 -0.363870912 -8.788858673 -8.141927041 1 1 1 # ob
1245 1 3 -1.050000 0.075468072 -6.044474812 -8.139170101 1 1 1 # ob
1246 1 4 -0.950000 -2.524271243 -7.075937616 -8.209932150 1 1 1 # oh
1247 1 3 -1.050000 -3.849539331 -5.360652711 -5.905112111 1 1 1 # ob
1248 1 3 -1.050000 -0.376840884 -7.381458085 -5.909707262 1 1 1 # ob
1249 1 3 -1.050000 -1.245462368 -4.876180697 -6.147724732 1 1 1 # ob
1250 1 5 0.425000 -1.432720985 -7.082796130 -8.008509666 1 1 1 # ho
1251 1 1 1.575000 -1.718278430 -3.167448857 9.189872068 1 1 0 # ao
1252 1 2 2.100000 -2.722540891 -4.381003271 -6.523590700 1 1 1 # st
1253 1 2 2.100000 -2.629875310 -1.434064521 -6.517157818 1 1 1 # st
1254 1 3 -1.050000 -2.915703455 -4.305947362 -8.141927041 1 1 1 # ob
1255 1 3 -1.050000 -2.476364471 -1.561563502 -8.139170101 1 1 1 # ob
1256 1 4 -0.950000 0.083896062 -2.593026305 -8.209932150 1 1 1 # oh
1257 1 3 -1.050000 -1.241372026 -0.877741400 -5.905112111 1 1 1 # ob
1258 1 3 -1.050000 -2.928673427 -2.898546774 -5.909707262 1 1 1 # ob
1259 1 3 -1.050000 -3.797294911 -0.393269386 -6.147724732 1 1 1 # ob
1260 1 5 0.425000 1.175446320 -2.599884819 -8.008509666 1 1 1 # ho
1261 1 1 1.575000 -4.283766850 -1.679122225 9.189872068 1 1 0 # ao
1262 1 2 2.100000 -5.101961250 -9.067733910 6.510105475 1 1 0 # st
1263 1 2 2.100000 -5.138292070 -3.048850038 6.503672592 1 1 0 # st
1264 1 3 -1.050000 -4.852463924 -0.176967197 8.128441816 1 1 0 # ob
1265 1 3 -1.050000 -5.291802908 -2.921351057 8.125684876 1 1 0 # ob
1266 1 4 -0.950000 -2.692063594 -1.889888254 8.196446925 1 1 0 # oh
1267 1 3 -1.050000 -1.366795505 -3.605173159 5.891626886 1 1 0 # ob
1268 1 3 -1.050000 -4.839493952 -1.584367785 5.896222036 1 1 0 # ob
1269 1 3 -1.050000 -3.970872468 -4.089645173 6.134239507 1 1 0 # ob
1270 1 5 0.425000 -3.783613851 -1.883029740 7.995024441 1 1 0 # ho
1271 1 1 1.575000 -6.891934154 -6.162033536 9.189872068 1 1 0 # ao
1272 1 2 2.100000 -2.493793945 -4.584822599 6.510105475 1 1 0 # st
1273 1 2 2.100000 -2.586459527 -7.531761349 6.503672592 1 1 0 # st
1274 1 3 -1.050000 -2.300631381 -4.659878508 8.128441816 1 1 0 # ob
1275 1 3 -1.050000 -2.739970366 -7.404262368 8.125684876 1 1 0 # ob
1276 1 4 -0.950000 -5.300230898 -6.372799565 8.196446925 1 1 0 # oh
1277 1 3 -1.050000 -3.974962810 -8.088084470 5.891626886 1 1 0 # ob
1278 1 3 -1.050000 -2.287661410 -6.067279095 5.896222036 1 1 0 # ob
1279 1 3 -1.050000 -1.419039925 -8.572556484 6.134239507 1 1 0 # ob
1280 1 5 0.425000 -6.391781156 -6.365941050 7.995024441 1 1 0 # ho
Bonds
1 1 6 10
2 1 16 20
3 1 26 30
4 1 36 40
5 1 46 50
6 1 56 60
7 1 66 70
8 1 76 80
9 1 86 90
10 1 96 100
11 1 106 110
12 1 116 120
13 1 126 130
14 1 136 140
15 1 146 150
16 1 156 160
17 1 166 170
18 1 176 180
19 1 186 190
20 1 196 200
21 1 206 210
22 1 216 220
23 1 226 230
24 1 236 240
25 1 246 250
26 1 256 260
27 1 266 270
28 1 276 280
29 1 286 290
30 1 296 300
31 1 306 310
32 1 316 320
33 1 326 330
34 1 336 340
35 1 346 350
36 1 356 360
37 1 366 370
38 1 376 380
39 1 386 390
40 1 396 400
41 1 406 410
42 1 416 420
43 1 426 430
44 1 436 440
45 1 446 450
46 1 456 460
47 1 466 470
48 1 476 480
49 1 486 490
50 1 496 500
51 1 506 510
52 1 516 520
53 1 526 530
54 1 536 540
55 1 546 550
56 1 556 560
57 1 566 570
58 1 576 580
59 1 586 590
60 1 596 600
61 1 606 610
62 1 616 620
63 1 626 630
64 1 636 640
65 1 646 650
66 1 656 660
67 1 666 670
68 1 676 680
69 1 686 690
70 1 696 700
71 1 706 710
72 1 716 720
73 1 726 730
74 1 736 740
75 1 746 750
76 1 756 760
77 1 766 770
78 1 776 780
79 1 786 790
80 1 796 800
81 1 806 810
82 1 816 820
83 1 826 830
84 1 836 840
85 1 846 850
86 1 856 860
87 1 866 870
88 1 876 880
89 1 886 890
90 1 896 900
91 1 906 910
92 1 916 920
93 1 926 930
94 1 936 940
95 1 946 950
96 1 956 960
97 1 966 970
98 1 976 980
99 1 986 990
100 1 996 1000
101 1 1006 1010
102 1 1016 1020
103 1 1026 1030
104 1 1036 1040
105 1 1046 1050
106 1 1056 1060
107 1 1066 1070
108 1 1076 1080
109 1 1086 1090
110 1 1096 1100
111 1 1106 1110
112 1 1116 1120
113 1 1126 1130
114 1 1136 1140
115 1 1146 1150
116 1 1156 1160
117 1 1166 1170
118 1 1176 1180
119 1 1186 1190
120 1 1196 1200
121 1 1206 1210
122 1 1216 1220
123 1 1226 1230
124 1 1236 1240
125 1 1246 1250
126 1 1256 1260
127 1 1266 1270
128 1 1276 1280