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LAMMPS data file. msi2lmp v3.9.3 / 07 Mar 2014 / CGCMM for cnt-hexagonal-class2b
604 atoms
906 bonds
1812 angles
3624 dihedrals
604 impropers
1 atom types
1 bond types
1 angle types
1 dihedral types
1 improper types
-3.253313541 9.759986459 xlo xhi
0.000019848 11.269868235 ylo yhi
0.021981185 52.620381185 zlo zhi
-6.506650000 0.000000000 0.000000000 xy xz yz
Masses
1 12.011150
Pair Coeffs
1 0.0640000000 4.0100000000
Bond Coeffs
1 1.4170 470.8361 -627.6179 1327.6345
Angle Coeffs
1 118.9000 61.0226 -34.9931 0.0000
Dihedral Coeffs
1 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000
Improper Coeffs
1 7.1794 0.0000
BondBond Coeffs
1 68.2856 1.4170 1.4170
BondAngle Coeffs
1 28.8708 28.8708 1.4170 1.4170
AngleAngle Coeffs
1 0.0000 0.0000 0.0000 118.9000 118.9000 118.9000
AngleAngleTorsion Coeffs
1 0.0000 118.9000 118.9000
EndBondTorsion Coeffs
1 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170
MiddleBondTorsion Coeffs
1 27.5989 -2.3120 0.0000 1.4170
BondBond13 Coeffs
1 53.0000 1.4170 1.4170
AngleTorsion Coeffs
1 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000
Atoms
1 1 1 0.000000 -5.697558712 8.253422122 1.125020992 1 0 0
2 1 1 0.000000 -6.256010634 8.963888991 2.228078696 1 0 0
3 1 1 0.000000 -7.808157538 10.056483794 0.660575642 1 0 0
4 1 1 0.000000 -7.359581645 9.829908548 1.995856021 1 0 0
5 1 1 0.000000 -8.182452841 10.203425238 3.098913726 1 0 0
6 1 1 0.000000 -5.929279074 8.582047190 3.563359075 1 0 0
7 1 1 0.000000 -6.544855804 9.243633927 4.666416779 1 0 0
8 1 1 0.000000 -6.187514431 8.890273182 6.001697158 1 0 0
9 1 1 0.000000 -6.855955108 9.498400457 7.104754862 1 0 0
10 1 1 0.000000 -5.592150357 8.082165673 8.672257916 1 0 0
11 1 1 0.000000 -5.809999836 8.420145504 11.110595999 1 0 0
12 1 1 0.000000 -9.160113449 10.430748491 0.428352968 1 0 0
13 1 1 0.000000 2.949938599 10.458584802 1.531410672 0 0 0
14 1 1 0.000000 3.452459449 10.464013360 2.866691051 0 0 0
15 1 1 0.000000 2.550023628 10.416670875 3.969748755 0 0 0
16 1 1 0.000000 -7.716595350 10.014921997 4.434194105 1 0 0
17 1 1 0.000000 -8.567667260 10.318744852 5.537251809 1 0 0
18 1 1 0.000000 -8.087752714 10.169618385 6.872532188 1 0 0
19 1 1 0.000000 -8.961134441 10.401644422 7.975589892 1 0 0
20 1 1 0.000000 -6.470477346 9.175966637 8.440035241 1 0 0
21 1 1 0.000000 -7.187155198 9.726425153 9.543092946 1 0 0
22 1 1 0.000000 -6.776209222 9.437150062 10.878373325 1 0 0
23 1 1 0.000000 -7.536163594 9.926129688 11.981431029 1 0 0
24 1 1 0.000000 -6.055189930 8.738846899 13.548934082 1 0 0
25 1 1 0.000000 -5.752912062 8.337368675 14.884214461 1 0 0
26 1 1 0.000000 -6.326023498 9.036063891 15.987272166 1 0 0
27 1 1 0.000000 -0.640119683 8.498605985 0.834742648 0 0 0
28 1 1 0.000000 1.577501988 10.168280482 1.299187998 0 0 0
29 1 1 0.000000 0.762891824 9.777074650 2.402245702 0 0 0
30 1 1 0.000000 1.206468378 10.013287508 3.737526081 0 0 0
31 1 1 0.000000 0.427196446 9.555721143 4.840583785 0 0 0
32 1 1 0.000000 3.050354070 10.463852676 5.305029134 0 0 0
33 1 1 0.000000 2.154976803 10.341659087 6.408086839 0 0 0
34 1 1 0.000000 2.649653682 10.430267551 7.743367218 0 0 0
35 1 1 0.000000 1.767532537 10.234068649 8.846424922 0 0 0
36 1 1 0.000000 -8.470484684 10.292926945 9.310870271 1 0 0
37 1 1 0.000000 3.653169092 10.451550141 10.413927975 0 0 0
38 1 1 0.000000 -8.862142089 10.383994167 11.749208354 1 0 0
39 1 1 0.000000 3.251405088 10.468116573 12.852266059 0 0 0
40 1 1 0.000000 -7.102593865 9.672015611 13.316711408 1 0 0
41 1 1 0.000000 -7.900564551 10.096131759 14.419769112 1 0 0
42 1 1 0.000000 -7.447372126 9.878937609 15.755049491 1 0 0
43 1 1 0.000000 -8.277835781 10.235254657 16.858107195 1 0 0
44 1 1 0.000000 -5.991418908 8.661101970 17.322552545 1 0 0
45 1 1 0.000000 -6.620625899 9.309739222 18.425610249 1 0 0
46 1 1 0.000000 -6.256010634 8.963888991 19.760890628 1 0 0
47 1 1 0.000000 -6.936957973 9.557978583 20.863948332 1 0 0
48 1 1 0.000000 -5.643963744 8.168342179 22.431451386 1 0 0
49 1 1 0.000000 -5.868797323 8.501716778 24.869789469 1 0 0
50 1 1 0.000000 -1.298487596 7.259892725 0.602519974 0 0 0
51 1 1 0.000000 -1.521415781 6.384144618 1.705577678 0 0 0
52 1 1 0.000000 -0.321713217 8.887416988 2.170023027 0 0 0
53 1 1 0.000000 -0.864686753 8.165051802 3.273080732 0 0 0
54 1 1 0.000000 -0.579702153 8.578984709 4.608361111 0 0 0
55 1 1 0.000000 -1.060749944 7.813984876 5.711418815 0 0 0
56 1 1 0.000000 0.849602653 9.827988788 6.175864164 0 0 0
57 1 1 0.000000 0.111062869 9.307229044 7.278921868 0 0 0
58 1 1 0.000000 0.509374944 9.613666909 8.614202247 0 0 0
59 1 1 0.000000 -0.183320712 9.033318350 9.717259952 0 0 0
60 1 1 0.000000 2.253131828 10.363490451 10.181705301 0 0 0
61 1 1 0.000000 1.390372617 10.094644275 11.284763005 0 0 0
62 1 1 0.000000 1.863533128 10.263983591 12.620043384 0 0 0
63 1 1 0.000000 1.026107644 9.924351024 13.723101088 0 0 0
64 1 1 0.000000 -9.260013979 10.442189707 14.187546438 1 0 0
65 1 1 0.000000 2.849654452 10.451229051 15.290604142 0 0 0
66 1 1 0.000000 3.351953611 10.467110751 16.625884521 0 0 0
67 1 1 0.000000 2.450697997 10.401004464 17.728942225 0 0 0
68 1 1 0.000000 -7.808157538 10.056483794 18.193387574 1 0 0
69 1 1 0.000000 -8.665365912 10.342535409 19.296445279 1 0 0
70 1 1 0.000000 -8.182452841 10.203425238 20.631725658 1 0 0
71 1 1 0.000000 -9.060472560 10.417231446 21.734783362 1 0 0
72 1 1 0.000000 -6.544855804 9.243633927 22.199228711 1 0 0
73 1 1 0.000000 -7.272830153 9.779063726 23.302286415 1 0 0
74 1 1 0.000000 -6.855955108 9.498400457 24.637566794 1 0 0
75 1 1 0.000000 -7.625917619 9.971464358 25.740624499 1 0 0
76 1 1 0.000000 -5.592150357 8.082165673 26.205069848 1 0 0
77 1 1 0.000000 -6.120564537 8.815248326 27.308127552 1 0 0
78 1 1 0.000000 -5.809999836 8.420145504 28.643407931 1 0 0
79 1 1 0.000000 -6.397522717 9.106766641 29.746465635 1 0 0
80 1 1 0.000000 -1.441698304 4.487682507 0.138074625 0 0 0
81 1 1 0.000000 -1.535447819 4.981410876 1.473355003 0 0 0
82 1 1 0.000000 -1.330083323 4.101378407 2.576412708 0 0 0
83 1 1 0.000000 -1.417808139 6.875898754 3.040858057 0 0 0
84 1 1 0.000000 -1.567168263 5.984650598 4.143915761 0 0 0
85 1 1 0.000000 -1.504796242 6.483315220 5.479196140 0 0 0
86 1 1 0.000000 -1.579554475 5.582736001 6.582253845 0 0 0
87 1 1 0.000000 -0.811159799 8.250174552 7.046699194 0 0 0
88 1 1 0.000000 -1.226952159 7.447835200 8.149756898 0 0 0
89 1 1 0.000000 -1.014484066 7.903262454 9.485037277 0 0 0
90 1 1 0.000000 -1.362142989 7.069137166 10.588094981 0 0 0
91 1 1 0.000000 0.188140218 9.371805352 11.052540331 0 0 0
92 1 1 0.000000 -0.453916653 8.735884998 12.155598035 0 0 0
93 1 1 0.000000 -0.111878022 9.104078220 13.490878414 0 0 0
94 1 1 0.000000 -0.698851958 8.416987745 14.593936118 0 0 0
95 1 1 0.000000 1.483554284 10.132435732 15.058381467 0 0 0
96 1 1 0.000000 0.677258967 9.724367620 16.161439172 0 0 0
97 1 1 0.000000 1.115825408 9.969757412 17.496719551 0 0 0
98 1 1 0.000000 0.346241223 9.496078297 18.599777255 0 0 0
99 1 1 0.000000 2.949938599 10.458584802 19.064222604 0 0 0
100 1 1 0.000000 2.057297196 10.317790455 20.167280308 0 0 0
101 1 1 0.000000 2.550023628 10.416670875 21.502560687 0 0 0
102 1 1 0.000000 1.672175066 10.202163009 22.605618392 0 0 0
103 1 1 0.000000 -8.567667260 10.318744852 23.070063741 1 0 0
104 1 1 0.000000 3.552879098 10.458825742 24.173121445 0 0 0
105 1 1 0.000000 -8.961134441 10.401644422 25.508401824 1 0 0
106 1 1 0.000000 3.150857400 10.467030392 26.611459528 0 0 0
107 1 1 0.000000 -7.187155198 9.726425153 27.075904878 1 0 0
108 1 1 0.000000 -7.993776392 10.133848731 28.178962582 1 0 0
109 1 1 0.000000 -7.536163594 9.926129688 29.514242961 1 0 0
110 1 1 0.000000 -8.373860250 10.265092864 30.617300665 1 0 0
111 1 1 0.000000 -6.055189930 8.738846899 31.081746014 1 0 0
112 1 1 0.000000 -6.697754833 9.374253909 32.184803719 1 0 0
113 1 1 0.000000 -6.326023498 9.036063891 33.520084098 1 0 0
114 1 1 0.000000 -7.019182756 9.615858652 34.623141802 1 0 0
115 1 1 0.000000 -5.697558712 8.253422122 36.190644855 1 0 0
116 1 1 0.000000 -5.929279074 8.582047190 38.628982939 1 0 0
117 1 1 0.000000 -0.386062545 2.454639756 1.008909654 0 0 0
118 1 1 0.000000 -0.696627246 2.849742579 2.344190033 0 0 0
119 1 1 0.000000 -0.109104364 2.163121441 3.447247738 0 0 0
120 1 1 0.000000 -1.464549539 4.585605121 3.911693087 0 0 0
121 1 1 0.000000 -1.186743111 3.725689247 5.014750791 0 0 0
122 1 1 0.000000 -1.360995287 4.197062616 6.350031170 0 0 0
123 1 1 0.000000 -1.012669830 3.363215449 7.453088874 0 0 0
124 1 1 0.000000 -1.558849796 6.084859482 7.917534224 0 0 0
125 1 1 0.000000 -1.558488680 5.181182774 9.020591928 0 0 0
126 1 1 0.000000 -1.579594657 5.683289547 10.355872307 0 0 0
127 1 1 0.000000 -1.504116692 4.782770364 11.458930011 0 0 0
128 1 1 0.000000 -1.188267597 7.540649649 11.923375360 0 0 0
129 1 1 0.000000 -1.465386679 6.680512022 13.026433065 0 0 0
130 1 1 0.000000 -1.331307508 7.164846049 14.361713444 0 0 0
131 1 1 0.000000 -1.535968603 6.284649731 15.464771148 0 0 0
132 1 1 0.000000 -0.388603129 8.812338649 15.929216497 0 0 0
133 1 1 0.000000 -0.916431250 8.078833914 17.032274201 0 0 0
134 1 1 0.000000 -0.640119683 8.498605985 18.367554580 0 0 0
135 1 1 0.000000 -1.105148501 7.723764117 19.470612285 0 0 0
136 1 1 0.000000 0.762891824 9.777074650 19.935057634 0 0 0
137 1 1 0.000000 0.035345631 9.241063214 21.038115338 0 0 0
138 1 1 0.000000 0.427196446 9.555721143 22.373395717 0 0 0
139 1 1 0.000000 -0.253275871 8.961087518 23.476453421 0 0 0
140 1 1 0.000000 2.154976803 10.341659087 23.940898771 0 0 0
141 1 1 0.000000 1.297997320 10.054922470 25.043956475 0 0 0
142 1 1 0.000000 1.767532537 10.234068649 26.379236854 0 0 0
143 1 1 0.000000 0.937353920 9.877087996 27.482294558 0 0 0
144 1 1 0.000000 3.653169092 10.451550141 27.946739907 0 0 0
145 1 1 0.000000 2.749545036 10.441788605 29.049797612 0 0 0
146 1 1 0.000000 3.251405088 10.468116573 30.385077991 0 0 0
147 1 1 0.000000 2.351719783 10.383275098 31.488135695 0 0 0
148 1 1 0.000000 -7.900564551 10.096131759 31.952581044 1 0 0
149 1 1 0.000000 -8.763538353 10.364288319 33.055638748 1 0 0
150 1 1 0.000000 -8.277835781 10.235254657 34.390919127 1 0 0
151 1 1 0.000000 -9.160113449 10.430748491 35.493976832 1 0 0
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533 1 1 0.000000 4.055974921 0.868883618 44.028160123 0 0 0
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538 1 1 0.000000 2.061040178 0.951143231 49.369281639 0 0 0
539 1 1 0.000000 2.953793820 0.811062340 50.472339343 0 0 0
540 1 1 0.000000 0.349328026 1.771487625 50.936784692 0 0 0
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550 1 1 0.000000 -4.948138402 6.088705308 35.319809826 1 0 0
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557 1 1 0.000000 6.895276047 2.457549433 42.228434395 0 0 0
558 1 1 0.000000 7.423104168 3.191054168 43.331492099 0 0 0
559 1 1 0.000000 5.390847510 1.300130670 43.795937448 0 0 0
560 1 1 0.000000 6.160431695 1.773809785 44.898995153 0 0 0
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563 1 1 0.000000 3.956649290 0.853217207 47.801778585 0 0 0
564 1 1 0.000000 4.834497852 1.067725073 48.904836290 0 0 0
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569 1 1 0.000000 -5.493957252 7.906672634 33.752306772 1 0 0
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580 1 1 0.000000 7.611821419 3.546123965 45.769830182 0 0 0
581 1 1 0.000000 7.371359671 3.104836280 47.105110561 0 0 0
582 1 1 0.000000 -5.242929622 3.915652028 48.208168266 1 0 0
583 1 1 0.000000 6.079476472 1.714166939 48.672613615 0 0 0
584 1 1 0.000000 6.759948789 2.308800565 49.775671319 0 0 0
585 1 1 0.000000 6.395610049 1.962659038 51.110951698 0 0 0
586 1 1 0.000000 7.024298438 2.611798955 52.214009402 0 0 0
587 1 1 0.000000 -5.447620037 7.817432061 37.525925234 1 0 0
588 1 1 0.000000 -4.985811598 6.387960431 41.531766371 1 0 0
589 1 1 0.000000 -5.209439622 7.263530091 42.634824075 1 0 0
590 1 1 0.000000 -5.064928778 6.782205575 43.970104454 1 0 0
591 1 1 0.000000 -5.360564556 7.636155930 45.073162159 1 0 0
592 1 1 0.000000 -4.985211301 4.885743464 45.537607508 1 0 0
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600 1 1 0.000000 -5.542140977 7.994929905 47.511500242 1 0 0
601 1 1 0.000000 -5.319883971 7.544198835 48.846780621 1 0 0
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604 1 1 0.000000 -5.493957252 7.906672634 51.285118704 1 0 0
Bonds
1 1 1 2
2 1 1 210
3 1 1 370
4 1 2 4
5 1 2 6
6 1 3 4
7 1 3 12
8 1 3 263
9 1 4 5
10 1 5 14
11 1 5 16
12 1 6 7
13 1 6 372
14 1 7 8
15 1 7 16
16 1 8 9
17 1 8 423
18 1 9 18
19 1 9 20
20 1 10 20
21 1 10 424
22 1 10 468
23 1 11 22
24 1 11 468
25 1 11 469
26 1 12 13
27 1 12 315
28 1 13 14
29 1 13 28
30 1 14 15
31 1 15 30
32 1 15 32
33 1 16 17
34 1 17 18
35 1 17 32
36 1 18 19
37 1 19 34
38 1 19 36
39 1 20 21
40 1 21 22
41 1 21 36
42 1 22 23
43 1 23 38
44 1 23 40
45 1 24 25
46 1 24 40
47 1 24 469
48 1 25 26
49 1 25 471
50 1 26 42
51 1 26 44
52 1 27 50
53 1 27 52
54 1 27 421
55 1 28 29
56 1 28 368
57 1 29 30
58 1 29 52
59 1 30 31
60 1 31 54
61 1 31 56
62 1 32 33
63 1 33 34
64 1 33 56
65 1 34 35
66 1 35 58
67 1 35 60
68 1 36 37
69 1 37 38
70 1 37 60
71 1 38 39
72 1 39 62
73 1 39 64
74 1 40 41
75 1 41 42
76 1 41 64
77 1 42 43
78 1 43 66
79 1 43 68
80 1 44 45
81 1 44 473
82 1 45 46
83 1 45 68
84 1 46 47
85 1 46 510
86 1 47 70
87 1 47 72
88 1 48 72
89 1 48 511
90 1 48 542
91 1 49 74
92 1 49 76
93 1 49 542
94 1 50 51
95 1 50 420
96 1 51 81
97 1 51 83
98 1 52 53
99 1 53 54
100 1 53 83
101 1 54 55
102 1 55 85
103 1 55 87
104 1 56 57
105 1 57 58
106 1 57 87
107 1 58 59
108 1 59 89
109 1 59 91
110 1 60 61
111 1 61 62
112 1 61 91
113 1 62 63
114 1 63 93
115 1 63 95
116 1 64 65
117 1 65 66
118 1 65 95
119 1 66 67
120 1 67 97
121 1 67 99
122 1 68 69
123 1 69 70
124 1 69 99
125 1 70 71
126 1 71 101
127 1 71 103
128 1 72 73
129 1 73 74
130 1 73 103
131 1 74 75
132 1 75 105
133 1 75 107
134 1 76 77
135 1 76 515
136 1 77 78
137 1 77 107
138 1 78 79
139 1 78 544
140 1 79 109
141 1 79 111
142 1 80 81
143 1 80 467
144 1 80 508
145 1 81 82
146 1 82 118
147 1 82 120
148 1 83 84
149 1 84 85
150 1 84 120
151 1 85 86
152 1 86 122
153 1 86 124
154 1 87 88
155 1 88 89
156 1 88 124
157 1 89 90
158 1 90 126
159 1 90 128
160 1 91 92
161 1 92 93
162 1 92 128
163 1 93 94
164 1 94 130
165 1 94 132
166 1 95 96
167 1 96 97
168 1 96 132
169 1 97 98
170 1 98 134
171 1 98 136
172 1 99 100
173 1 100 101
174 1 100 136
175 1 101 102
176 1 102 138
177 1 102 140
178 1 103 104
179 1 104 105
180 1 104 140
181 1 105 106
182 1 106 142
183 1 106 144
184 1 107 108
185 1 108 109
186 1 108 144
187 1 109 110
188 1 110 146
189 1 110 148
190 1 111 112
191 1 111 546
192 1 112 113
193 1 112 148
194 1 113 114
195 1 113 569
196 1 114 150
197 1 114 152
198 1 115 152
199 1 115 570
200 1 115 587
201 1 116 154
202 1 116 156
203 1 116 587
204 1 117 118
205 1 117 161
206 1 117 508
207 1 118 119
208 1 119 163
209 1 119 165
210 1 120 121
211 1 121 122
212 1 121 165
213 1 122 123
214 1 123 167
215 1 123 169
216 1 124 125
217 1 125 126
218 1 125 169
219 1 126 127
220 1 127 171
221 1 127 173
222 1 128 129
223 1 129 130
224 1 129 173
225 1 130 131
226 1 131 175
227 1 131 177
228 1 132 133
229 1 133 134
230 1 133 177
231 1 134 135
232 1 135 179
233 1 135 181
234 1 136 137
235 1 137 138
236 1 137 181
237 1 138 139
238 1 139 183
239 1 139 185
240 1 140 141
241 1 141 142
242 1 141 185
243 1 142 143
244 1 143 187
245 1 143 189
246 1 144 145
247 1 145 146
248 1 145 189
249 1 146 147
250 1 147 191
251 1 147 193
252 1 148 149
253 1 149 150
254 1 149 193
255 1 150 151
256 1 151 195
257 1 151 197
258 1 152 153
259 1 153 154
260 1 153 197
261 1 154 155
262 1 155 199
263 1 155 201
264 1 156 157
265 1 156 574
266 1 157 158
267 1 157 201
268 1 158 159
269 1 158 589
270 1 159 203
271 1 159 205
272 1 160 211
273 1 160 213
274 1 160 567
275 1 161 162
276 1 161 541
277 1 162 163
278 1 162 213
279 1 163 164
280 1 164 215
281 1 164 217
282 1 165 166
283 1 166 167
284 1 166 217
285 1 167 168
286 1 168 219
287 1 168 221
288 1 169 170
289 1 170 171
290 1 170 221
291 1 171 172
292 1 172 223
293 1 172 225
294 1 173 174
295 1 174 175
296 1 174 225
297 1 175 176
298 1 176 227
299 1 176 229
300 1 177 178
301 1 178 179
302 1 178 229
303 1 179 180
304 1 180 231
305 1 180 233
306 1 181 182
307 1 182 183
308 1 182 233
309 1 183 184
310 1 184 235
311 1 184 237
312 1 185 186
313 1 186 187
314 1 186 237
315 1 187 188
316 1 188 239