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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
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923 1 2 2.100000 0.034626385 12.014671000 -6.517157818 1 0 1 # st
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929 1 3 -1.050000 -1.132793217 13.055466135 -6.147724732 1 0 1 # ob
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931 1 1 1.575000 -1.605609279 14.764197975 9.189872068 1 0 0 # ao
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941 1 1 1.575000 -4.171097698 16.252524607 9.189872068 1 0 0 # ao
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947 1 3 -1.050000 -1.254126354 14.326473673 5.891626886 1 0 0 # ob
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