LAMMPS Description 288 atoms 192 bonds 144 angles 48 impropers 5 atom types 2 bond types 2 angle types 1 dihedral types 1 improper types # Cell: 9.893710 25.578300 23.100000 90.0000 90.0000 100.5110 0.000000 9.893710 xlo xhi 0.000000 25.149094 ylo yhi 0.000000 23.100000 zlo zhi -4.666103 0.000000 0.000000 xy xz yz Masses 1 1.00797 # hw 2 24.30500 # mg+ 3 15.99940 # o* 4 15.99940 # o1S- 5 32.06400 # s4o- Atoms 1 1 2 2.00010000 -4.604222 25.138097 13.627514 0 0 0 # Mg1 mg+ 2 2 2 2.00010000 -2.285390 12.550809 13.546881 0 0 0 # Mg2 mg+ 3 3 2 2.00010000 0.288335 25.136610 10.029220 0 0 0 # Mg3 mg+ 4 4 2 2.00010000 0.288867 25.139058 17.121281 0 0 0 # Mg4 mg+ 5 5 2 2.00010000 2.617393 12.573597 10.044188 0 0 0 # Mg5 mg+ 6 6 2 2.00010000 2.623177 12.583304 17.146079 0 0 0 # Mg6 mg+ 7 7 2 2.00010000 8.505607 6.297541 13.211037 0 0 0 # Mg7 mg+ 8 8 2 2.00010000 -3.326402 18.771929 13.959761 0 0 0 # Mg8 mg+ 9 9 2 2.00010000 3.542908 6.450645 9.640586 0 0 0 # Mg9 mg+ 10 10 2 2.00010000 3.540776 6.455141 16.739136 0 0 0 # Mg10 mg+ 11 11 2 2.00010000 1.629120 18.783688 10.404987 0 0 0 # Mg11 mg+ 12 12 2 2.00010000 1.630505 18.784657 17.502968 0 0 0 # Mg12 mg+ 13 13 5 1.63880000 7.727478 3.350280 9.620609 0 0 0 # S1 s4o- 14 14 5 1.63880000 7.745102 3.310575 17.084206 0 0 0 # S2 s4o- 15 15 5 1.63880000 -0.621391 9.331776 9.440932 0 0 0 # S3 s4o- 16 16 5 1.63880000 -0.590189 9.292260 16.913003 0 0 0 # S4 s4o- 17 17 5 1.63880000 -2.434110 21.715379 10.099394 0 0 0 # S5 s4o- 18 18 5 1.63880000 -2.422471 21.708150 17.564643 0 0 0 # S6 s4o- 19 19 5 1.63880000 5.896968 15.777703 10.227564 0 0 0 # S7 s4o- 20 20 5 1.63880000 5.937598 15.733313 17.711392 0 0 0 # S8 s4o- 21 21 5 1.63880000 2.620636 3.414023 13.242358 0 0 0 # S9 s4o- 22 22 5 1.63880000 4.433091 9.471518 13.244978 0 0 0 # S10 s4o- 23 23 5 1.63880000 2.628578 21.780380 13.836793 0 0 0 # S11 s4o- 24 24 5 1.63880000 0.811537 15.737590 13.979970 0 0 0 # S12 s4o- 25 21 4 -0.90970000 1.549153 3.596036 14.608324 0 0 0 # O2 o1S- 26 22 4 -0.90970000 5.511524 9.237535 14.597294 0 0 0 # O4 o1S- 27 23 4 -0.90970000 3.685874 21.596547 12.459867 0 0 0 # O5 o1S- 28 24 4 -0.90970000 -0.280628 15.922259 12.631635 0 0 0 # O7 o1S- 29 13 4 -0.90970000 6.695326 3.576967 11.012093 0 0 0 # O9 o1S- 30 14 4 -0.90970000 6.587745 3.548072 18.372189 0 0 0 # O10 o1S- 31 15 4 -0.90970000 0.386203 9.187716 10.860721 0 0 0 # O11 o1S- 32 16 4 -0.90970000 0.543582 9.125421 18.231210 0 0 0 # O12 o1S- 33 17 4 -0.90970000 -1.356292 21.547248 8.733910 0 0 0 # O13 o1S- 34 18 4 -0.90970000 -1.429531 21.568290 16.133633 0 0 0 # O14 o1S- 35 19 4 -0.90970000 4.721555 15.961818 8.948428 0 0 0 # O15 o1S- 36 20 4 -0.90970000 4.890008 15.925221 16.326554 0 0 0 # O16 o1S- 37 13 4 -0.90970000 8.813464 4.712349 9.472180 0 0 0 # O17 o1S- 38 14 4 -0.90970000 8.835420 4.675607 17.025522 0 0 0 # O18 o1S- 39 15 4 -0.90970000 8.293167 7.892523 9.272879 -1 0 0 # O19 o1S- 40 16 4 -0.90970000 8.286158 7.872261 16.839785 -1 0 0 # O20 o1S- 41 17 4 -0.90970000 -3.530611 20.354870 10.143457 0 0 0 # O21 o1S- 42 18 4 -0.90970000 -3.491358 20.328671 17.669460 0 0 0 # O22 o1S- 43 19 4 -0.90970000 -3.011568 17.219105 10.322194 1 0 0 # O23 o1S- 44 20 4 -0.90970000 -3.012227 17.188662 17.933801 1 0 0 # O24 o1S- 45 21 4 -0.90970000 3.683728 4.795956 13.150118 0 0 0 # O25 o1S- 46 22 4 -0.90970000 3.340364 8.113985 13.131757 0 0 0 # O26 o1S- 47 23 4 -0.90970000 1.529136 20.426981 13.909143 0 0 0 # O27 o1S- 48 24 4 -0.90970000 1.830311 17.151374 14.100648 0 0 0 # O29 o1S- 49 13 4 -0.90970000 8.656739 1.881943 9.817647 0 0 0 # O30 o1S- 50 14 4 -0.90970000 8.657247 1.848504 17.382945 0 0 0 # O31 o1S- 51 15 4 -0.90970000 -1.659809 10.729706 9.603539 0 0 0 # O32 o1S- 52 16 4 -0.90970000 -1.580733 10.708923 17.176412 0 0 0 # O33 o1S- 53 17 4 -0.90970000 -3.348821 23.196852 9.939712 0 0 0 # O34 o1S- 54 18 4 -0.90970000 -3.369572 23.175218 17.475819 0 0 0 # O35 o1S- 55 19 4 -0.90970000 6.913223 14.395724 9.887162 0 0 0 # O36 o1S- 56 20 4 -0.90970000 7.008967 14.376290 17.447215 0 0 0 # O37 o1S- 57 21 4 -0.90970000 3.568745 1.961798 13.438523 0 0 0 # O38 o1S- 58 22 4 -0.90970000 3.518409 10.941540 13.479813 0 0 0 # O39 o1S- 59 23 4 -0.90970000 1.719563 23.262034 13.677180 0 0 0 # O40 o1S- 60 24 4 -0.90970000 1.803095 14.321195 13.732072 0 0 0 # O41 o1S- 61 13 4 -0.90970000 6.745531 3.230847 8.178615 0 0 0 # O42 o1S- 62 14 4 -0.90970000 6.901347 3.170984 15.558910 0 0 0 # O43 o1S- 63 15 4 -0.90970000 0.387823 9.517068 8.024951 0 0 0 # O44 o1S- 64 16 4 -0.90970000 0.283490 9.461929 15.407806 0 0 0 # O45 o1S- 65 17 4 -0.90970000 -1.502391 21.762191 11.577794 0 0 0 # O46 o1S- 66 18 4 -0.90970000 -1.400705 21.760026 18.982118 0 0 0 # O47 o1S- 67 19 4 -0.90970000 5.071196 15.534955 11.749426 0 0 0 # O48 o1S- 68 20 4 -0.90970000 4.970769 15.443411 19.139498 0 0 0 # O49 o1S- 69 21 4 -0.90970000 1.681655 3.301963 11.773083 0 0 0 # O50 o1S- 70 22 4 -0.90970000 5.363073 9.593125 11.771580 0 0 0 # O52 o1S- 71 23 4 -0.90970000 3.579151 21.836075 15.300861 0 0 0 # O55 o1S- 72 24 4 -0.90970000 -0.107785 15.555294 15.454372 0 0 0 # O57 o1S- 73 25 3 -0.85600000 0.105407 1.473154 15.084332 0 0 0 # O59 o* 74 26 3 -0.85600000 6.971554 11.335213 14.983185 0 0 0 # O61 o* 75 27 3 -0.85600000 5.247759 23.665312 12.207419 0 0 0 # O62 o* 76 28 3 -0.85600000 -1.635026 13.787089 12.099693 0 0 0 # O64 o* 77 29 3 -0.85600000 5.070732 1.493448 11.384446 0 0 0 # O66 o* 78 30 3 -0.85600000 4.927468 1.487317 18.596878 0 0 0 # O67 o* 79 31 3 -0.85600000 1.911941 11.255993 11.453517 0 0 0 # O68 o* 80 32 3 -0.85600000 2.016906 11.269869 18.648941 0 0 0 # O69 o* 81 33 3 -0.85600000 0.291880 23.625614 8.553985 0 0 0 # O70 o* 82 34 3 -0.85600000 0.188372 23.625651 15.734865 0 0 0 # O71 o* 83 35 3 -0.85600000 3.217108 13.846987 8.517585 0 0 0 # O72 o* 84 36 3 -0.85600000 3.358176 13.851234 15.757988 0 0 0 # O73 o* 85 25 1 0.42800000 0.780412 2.240711 14.853025 0 0 0 # H2 hw 86 26 1 0.42800000 6.217847 10.646526 14.744972 0 0 0 # H4 hw 87 27 1 0.42800000 4.546639 22.909622 12.396018 0 0 0 # H5 hw 88 28 1 0.42800000 -0.909515 14.498827 12.356283 0 0 0 # H7 hw 89 29 1 0.42800000 5.722977 2.297579 11.220719 0 0 0 # H9 hw 90 30 1 0.42800000 5.614241 2.240925 18.349152 0 0 0 # H10 hw 91 31 1 0.42800000 1.221193 10.494270 11.252684 0 0 0 # H11 hw 92 32 1 0.42800000 1.301309 10.544929 18.398407 0 0 0 # H12 hw 93 33 1 0.42800000 -0.384696 22.853812 8.771437 0 0 0 # H13 hw 94 34 1 0.42800000 -0.470829 22.825967 15.889216 0 0 0 # H14 hw 95 35 1 0.42800000 3.954981 14.538189 8.798090 0 0 0 # H15 hw 96 36 1 0.42800000 4.060947 14.600478 15.965081 0 0 0 # H16 hw 97 25 1 0.42800000 9.375354 1.787519 15.867009 -1 0 0 # H18 hw 98 26 1 0.42800000 7.532116 10.965164 15.788497 0 0 0 # H20 hw 99 27 1 0.42800000 -3.995136 23.348661 11.448252 1 0 0 # H21 hw 100 28 1 0.42800000 -2.199813 14.147813 11.293043 0 0 0 # H23 hw 101 29 1 0.42800000 4.366363 1.765901 12.110249 0 0 0 # H25 hw 102 30 1 0.42800000 4.320047 1.819348 19.386951 0 0 0 # H26 hw 103 31 1 0.42800000 2.471206 10.997338 12.300539 0 0 0 # H27 hw 104 32 1 0.42800000 2.545424 10.954670 19.500103 0 0 0 # H28 hw 105 33 1 0.42800000 0.914822 23.326705 7.762874 0 0 0 # H29 hw 106 34 1 0.42800000 0.883161 23.359790 14.997680 0 0 0 # H30 hw 107 35 1 0.42800000 2.711008 14.206296 7.670105 0 0 0 # H31 hw 108 36 1 0.42800000 2.805350 14.125039 14.911735 0 0 0 # H32 hw 109 37 3 -0.85600000 4.881011 1.361614 8.373261 0 0 0 # O74 o* 110 38 3 -0.85600000 4.962999 1.347170 15.531213 0 0 0 # O75 o* 111 39 3 -0.85600000 2.380917 11.194346 8.481221 0 0 0 # O76 o* 112 40 3 -0.85600000 2.239999 11.223256 15.740430 0 0 0 # O77 o* 113 41 3 -0.85600000 0.257579 23.754972 11.595929 0 0 0 # O78 o* 114 42 3 -0.85600000 0.354784 23.743203 18.771151 0 0 0 # O79 o* 115 43 3 -0.85600000 2.987728 13.920097 11.451974 0 0 0 # O80 o* 116 44 3 -0.85600000 2.846093 13.956811 18.714237 0 0 0 # O81 o* 117 45 3 -0.85600000 0.042815 1.295444 12.069561 0 0 0 # O82 o* 118 46 3 -0.85600000 7.361979 11.199210 12.082426 0 0 0 # O84 o* 119 47 3 -0.85600000 5.306183 23.778731 15.193650 0 0 0 # O87 o* 120 48 3 -0.85600000 -2.026894 13.893818 14.983826 0 0 0 # O89 o* 121 37 1 0.42800000 4.277298 1.732891 7.597506 0 0 0 # H33 hw 122 38 1 0.42800000 4.275780 1.694604 14.820270 0 0 0 # H34 hw 123 39 1 0.42800000 2.906478 10.979805 7.597120 0 0 0 # H35 hw 124 40 1 0.42800000 2.937261 11.048728 14.975762 0 0 0 # H36 hw 125 41 1 0.42800000 0.986354 23.515993 12.309874 0 0 0 # H37 hw 126 42 1 0.42800000 0.995994 23.461615 19.554253 0 0 0 # H38 hw 127 43 1 0.42800000 2.304624 14.146335 12.216096 0 0 0 # H39 hw 128 44 1 0.42800000 2.352579 14.216053 19.604870 0 0 0 # H40 hw 129 45 1 0.42800000 9.194540 1.558731 11.374932 -1 0 0 # H41 hw 130 46 1 0.42800000 -1.938100 10.930451 11.259134 1 0 0 # H43 hw 131 47 1 0.42800000 -3.904668 23.474760 15.930110 1 0 0 # H46 hw 132 48 1 0.42800000 7.242894 14.157259 15.787036 -1 0 0 # H48 hw 133 37 1 0.42800000 5.658527 2.041675 8.560956 0 0 0 # H49 hw 134 38 1 0.42800000 5.716227 2.065448 15.659578 0 0 0 # H50 hw 135 39 1 0.42800000 1.620818 10.482169 8.612807 0 0 0 # H51 hw 136 40 1 0.42800000 1.534938 10.445783 15.743304 0 0 0 # H52 hw 137 41 1 0.42800000 -0.421164 22.959696 11.518856 0 0 0 # H53 hw 138 42 1 0.42800000 -0.355589 22.986017 18.617162 0 0 0 # H54 hw 139 43 1 0.42800000 3.737349 14.654845 11.436446 0 0 0 # H55 hw 140 44 1 0.42800000 3.640733 14.623854 18.553001 0 0 0 # H56 hw 141 45 1 0.42800000 0.707731 2.099276 12.182100 0 0 0 # H57 hw 142 46 1 0.42800000 6.592644 10.494991 12.194488 0 0 0 # H59 hw 143 47 1 0.42800000 4.602547 23.016346 15.041948 0 0 0 # H62 hw 144 48 1 0.42800000 -1.269966 14.615095 14.888725 0 0 0 # H64 hw 145 49 3 -0.85600000 7.889971 0.231566 13.768406 0 0 0 # O90 o* 146 50 3 -0.85600000 -0.305174 11.769147 13.968025 0 0 0 # O91 o* 147 51 3 -0.85600000 -2.522861 24.944550 13.516972 0 0 0 # O92 o* 148 52 3 -0.85600000 5.626800 13.273005 13.182495 0 0 0 # O93 o* 149 53 3 -0.85600000 2.869381 0.189834 10.131126 0 0 0 # O94 o* 150 54 3 -0.85600000 2.864394 0.177793 17.217183 0 0 0 # O95 o* 151 55 3 -0.85600000 4.592841 11.804122 10.406633 0 0 0 # O96 o* 152 56 3 -0.85600000 4.604069 11.744279 17.538598 0 0 0 # O97 o* 153 57 3 -0.85600000 2.377977 24.920149 9.954088 0 0 0 # O98 o* 154 58 3 -0.85600000 2.378398 24.920373 17.040664 0 0 0 # O99 o* 155 59 3 -0.85600000 0.641641 13.416403 9.641780 0 0 0 # O100 o* 156 60 3 -0.85600000 0.654757 13.348068 16.780692 0 0 0 # O101 o* 157 49 1 0.42800000 7.076208 0.848864 14.016929 0 0 0 # H65 hw 158 50 1 0.42800000 -0.206673 10.926819 14.587081 0 0 0 # H67 hw 159 51 1 0.42800000 -1.661314 24.357102 13.383560 0 0 0 # H68 hw 160 52 1 0.42800000 5.566339 14.114744 12.557918 0 0 0 # H69 hw 161 53 1 0.42800000 2.036928 0.811904 10.290400 0 0 0 # H71 hw 162 54 1 0.42800000 2.038433 0.808660 17.375571 0 0 0 # H72 hw 163 55 1 0.42800000 4.651319 10.985566 11.061663 0 0 0 # H73 hw 164 56 1 0.42800000 4.724742 10.913406 18.170112 0 0 0 # H74 hw 165 57 1 0.42800000 3.189205 24.270532 9.796280 0 0 0 # H75 hw 166 58 1 0.42800000 3.188898 24.270163 16.881814 0 0 0 # H76 hw 167 59 1 0.42800000 0.526678 14.246406 9.008042 0 0 0 # H77 hw 168 60 1 0.42800000 0.612289 14.161096 16.117617 0 0 0 # H78 hw 169 49 1 0.42800000 2.887987 24.389979 13.676318 0 -1 0 # H79 hw 170 50 1 0.42800000 0.643927 12.184528 13.794478 0 0 0 # H80 hw 171 51 1 0.42800000 2.414415 0.810082 13.507673 0 1 0 # H81 hw 172 52 1 0.42800000 4.658578 12.911345 13.370497 0 0 0 # H82 hw 173 53 1 0.42800000 -2.112048 24.336597 10.129236 0 -1 0 # H83 hw 174 54 1 0.42800000 -2.132031 24.329878 17.183038 0 -1 0 # H84 hw 175 55 1 0.42800000 5.562931 12.144324 10.190108 0 0 0 # H85 hw 176 56 1 0.42800000 5.548805 12.128733 17.286858 0 0 0 # H86 hw 177 57 1 0.42800000 7.404047 0.752802 10.056389 0 1 0 # H87 hw 178 58 1 0.42800000 7.401051 0.757654 17.100228 0 1 0 # H88 hw 179 59 1 0.42800000 -0.306109 13.060251 9.922224 0 0 0 # H89 hw 180 60 1 0.42800000 -0.322356 13.045054 17.019854 0 0 0 # H90 hw 181 61 3 -0.85600000 7.237953 7.296677 14.459299 0 0 0 # O103 o* 182 62 3 -0.85600000 -0.271662 5.440268 14.624996 0 0 0 # O105 o* 183 63 3 -0.85600000 -2.091203 17.754487 12.762564 0 0 0 # O106 o* 184 64 3 -0.85600000 5.420704 19.636723 12.509899 0 0 0 # O108 o* 185 65 3 -0.85600000 2.299309 7.349311 10.888390 0 0 0 # O110 o* 186 66 3 -0.85600000 2.481199 7.398644 18.244106 0 0 0 # O111 o* 187 67 3 -0.85600000 4.818890 5.483259 10.919736 0 0 0 # O112 o* 188 68 3 -0.85600000 4.694377 5.420322 18.224131 0 0 0 # O113 o* 189 69 3 -0.85600000 2.776147 17.706337 9.044096 0 0 0 # O114 o* 190 70 3 -0.85600000 2.945942 17.743769 16.378751 0 0 0 # O115 o* 191 71 3 -0.85600000 0.565907 19.713067 8.798699 0 0 0 # O116 o* 192 72 3 -0.85600000 0.437182 19.649949 16.112022 0 0 0 # O117 o* 193 61 1 0.42800000 6.451658 7.981732 14.347865 0 0 0 # H92 hw 194 62 1 0.42800000 0.606362 4.869619 14.561526 0 0 0 # H94 hw 195 63 1 0.42800000 -1.233495 17.157446 12.850067 0 0 0 # H95 hw 196 64 1 0.42800000 4.604328 20.292804 12.570045 0 0 0 # H97 hw 197 65 1 0.42800000 1.466684 7.987975 10.903208 0 0 0 # H99 hw 198 66 1 0.42800000 1.597126 7.928015 18.047106 0 0 0 # H100 hw 199 67 1 0.42800000 5.578134 4.760299 10.876352 0 0 0 # H101 hw 200 68 1 0.42800000 5.501435 4.777628 18.030065 0 0 0 # H102 hw 201 69 1 0.42800000 3.638807 17.136127 9.221573 0 0 0 # H103 hw 202 70 1 0.42800000 3.765416 17.088872 16.383401 0 0 0 # H104 hw 203 71 1 0.42800000 -0.279707 20.308543 8.977797 0 0 0 # H105 hw 204 72 1 0.42800000 -0.361960 20.330167 16.106518 0 0 0 # H106 hw 205 61 1 0.42800000 7.792633 7.547292 15.314145 0 0 0 # H108 hw 206 62 1 0.42800000 -0.787116 5.178476 15.501098 0 0 0 # H110 hw 207 63 1 0.42800000 -2.605852 17.488657 11.887344 0 0 0 # H111 hw 208 64 1 0.42800000 5.972475 19.854642 11.644191 0 0 0 # H113 hw 209 65 1 0.42800000 2.866807 7.509385 11.756183 0 0 0 # H115 hw 210 66 1 0.42800000 2.885507 7.728032 19.156040 0 0 0 # H116 hw 211 67 1 0.42800000 4.237541 5.317537 11.776556 0 0 0 # H117 hw 212 68 1 0.42800000 4.225140 5.126781 19.117121 0 0 0 # H118 hw 213 69 1 0.42800000 2.352593 17.416914 8.127386 0 0 0 # H119 hw 214 70 1 0.42800000 2.379200 17.575744 15.512677 0 0 0 # H120 hw 215 71 1 0.42800000 1.020202 20.017965 7.901849 0 0 0 # H121 hw 216 72 1 0.42800000 1.012984 19.792346 15.247100 0 0 0 # H122 hw 217 73 3 -0.85600000 2.425767 7.542474 8.136021 0 0 0 # O118 o* 218 74 3 -0.85600000 2.307128 7.507908 15.425033 0 0 0 # O119 o* 219 75 3 -0.85600000 4.643614 5.624314 7.969708 0 0 0 # O120 o* 220 76 3 -0.85600000 4.784167 5.735976 15.252467 0 0 0 # O121 o* 221 77 3 -0.85600000 2.810552 18.069758 11.942077 0 0 0 # O122 o* 222 78 3 -0.85600000 2.680135 17.977560 19.227932 0 0 0 # O123 o* 223 79 3 -0.85600000 0.401368 19.853246 11.625601 0 0 0 # O124 o* 224 80 3 -0.85600000 0.517403 19.890316 18.920595 0 0 0 # O125 o* 225 81 3 -0.85600000 7.378990 6.995154 11.578625 0 0 0 # O126 o* 226 82 3 -0.85600000 -0.215433 5.184139 11.963286 0 0 0 # O128 o* 227 83 3 -0.85600000 -2.201074 18.019906 15.565233 0 0 0 # O131 o* 228 84 3 -0.85600000 5.370892 19.857327 15.235272 0 0 0 # O133 o* 229 73 1 0.42800000 2.900825 7.736912 7.219396 0 0 0 # H123 hw 230 74 1 0.42800000 2.898944 7.588313 14.562700 0 0 0 # H124 hw 231 75 1 0.42800000 4.098390 5.201917 7.177109 0 0 0 # H125 hw 232 76 1 0.42800000 4.073076 5.297336 14.616517 0 0 0 # H126 hw 233 77 1 0.42800000 2.101917 17.728130 12.637400 0 0 0 # H127 hw 234 78 1 0.42800000 2.147237 17.615570 20.057927 0 0 0 # H128 hw 235 79 1 0.42800000 0.907018 19.986089 12.534215 0 0 0 # H129 hw 236 80 1 0.42800000 0.940173 20.150000 19.846590 0 0 0 # H130 hw 237 81 1 0.42800000 8.034363 7.393459 10.860959 0 0 0 # H131 hw 238 82 1 0.42800000 -0.697189 4.990672 11.051053 0 0 0 # H133 hw 239 83 1 0.42800000 -2.839193 17.669522 16.322461 0 0 0 # H136 hw 240 84 1 0.42800000 5.870030 20.044195 16.139160 0 0 0 # H138 hw 241 73 1 0.42800000 1.542600 8.107793 8.195426 0 0 0 # H139 hw 242 74 1 0.42800000 1.468059 8.131627 15.326190 0 0 0 # H140 hw 243 75 1 0.42800000 5.662472 5.650308 7.714533 0 0 0 # H141 hw 244 76 1 0.42800000 5.733921 5.663440 14.807670 0 0 0 # H142 hw 245 77 1 0.42800000 3.775638 17.889019 12.317572 0 0 0 # H143 hw 246 78 1 0.42800000 3.710692 17.886397 19.411016 0 0 0 # H144 hw 247 79 1 0.42800000 -0.408682 20.518687 11.583493 0 0 0 # H145 hw 248 80 1 0.42800000 -0.320471 20.496545 18.740624 0 0 0 # H146 hw 249 81 1 0.42800000 6.394050 7.053921 11.216760 0 0 0 # H147 hw 250 82 1 0.42800000 0.620997 4.555901 12.050267 0 0 0 # H149 hw 251 83 1 0.42800000 -1.203415 17.849917 15.848756 0 0 0 # H152 hw 252 84 1 0.42800000 4.553929 20.510587 15.151982 0 0 0 # H154 hw 253 85 3 -0.85600000 2.352355 4.685200 9.597430 0 0 0 # O134 o* 254 86 3 -0.85600000 2.362283 4.711421 16.885718 0 0 0 # O135 o* 255 87 3 -0.85600000 4.880697 8.109169 9.663483 0 0 0 # O136 o* 256 88 3 -0.85600000 4.879620 8.158212 16.940632 0 0 0 # O137 o* 257 89 3 -0.85600000 2.870739 20.504238 10.186890 0 0 0 # O138 o* 258 90 3 -0.85600000 2.879502 20.512776 17.490654 0 0 0 # O139 o* 259 91 3 -0.85600000 0.357099 17.041919 10.306430 0 0 0 # O140 o* 260 92 3 -0.85600000 0.351183 17.062284 17.564437 0 0 0 # O141 o* 261 93 3 -0.85600000 7.167282 4.663063 13.374272 0 0 0 # O142 o* 262 94 3 -0.85600000 -0.217494 8.036158 13.203672 0 0 0 # O143 o* 263 95 3 -0.85600000 -2.102664 20.452547 13.813451 0 0 0 # O144 o* 264 96 3 -0.85600000 5.307061 17.059865 13.926074 0 0 0 # O145 o* 265 85 1 0.42800000 2.084304 4.158525 8.729616 0 0 0 # H155 hw 266 86 1 0.42800000 2.197307 4.242864 15.961766 0 0 0 # H156 hw 267 87 1 0.42800000 5.102537 8.708989 8.830697 0 0 0 # H157 hw 268 88 1 0.42800000 5.060852 8.677716 16.047994 0 0 0 # H158 hw 269 89 1 0.42800000 3.081036 20.987584 11.093341 0 0 0 # H159 hw 270 90 1 0.42800000 3.178161 21.057236 18.337186 0 0 0 # H160 hw 271 91 1 0.42800000 0.215214 16.561582 11.227799 0 0 0 # H161 hw 272 92 1 0.42800000 0.161689 16.513338 18.439146 0 0 0 # H162 hw 273 93 1 0.42800000 6.904922 4.079169 12.544220 0 0 0 # H163 hw 274 94 1 0.42800000 -0.043346 8.503209 12.281317 0 0 0 # H165 hw 275 95 1 0.42800000 -1.859865 20.964659 14.694985 0 0 0 # H168 hw 276 96 1 0.42800000 5.149029 16.558964 14.833458 0 0 0 # H170 hw 277 93 1 0.42800000 7.068101 4.088012 14.244773 0 0 0 # H172 hw 278 94 1 0.42800000 -0.025933 8.718009 13.976818 0 0 0 # H173 hw 279 95 1 0.42800000 -1.842997 21.044565 12.988613 0 0 0 # H174 hw 280 96 1 0.42800000 5.208152 16.379178 13.134980 0 0 0 # H175 hw 281 85 1 0.42800000 2.082848 4.122847 10.440314 0 0 0 # H176 hw 282 86 1 0.42800000 2.050265 4.072327 17.658434 0 0 0 # H177 hw 283 87 1 0.42800000 4.935644 8.691878 10.533180 0 0 0 # H178 hw 284 88 1 0.42800000 5.005461 8.811447 17.752909 0 0 0 # H179 hw 285 89 1 0.42800000 3.156711 21.124442 9.389393 0 0 0 # H180 hw 286 90 1 0.42800000 3.102066 21.065262 16.627954 0 0 0 # H181 hw 287 91 1 0.42800000 0.237451 16.344580 9.530567 0 0 0 # H182 hw 288 92 1 0.42800000 0.286880 16.423969 16.735357 0 0 0 # H183 hw Bonds 1 1 199 187 2 2 29 13 3 1 271 259 4 1 212 188 5 2 57 21 6 2 63 15 7 1 237 225 8 1 201 189 9 1 230 218 10 1 106 82 11 1 238 226 12 1 203 191 13 1 176 152 14 1 157 145 15 2 47 23 16 1 232 220 17 2 30 14 18 1 169 145 19 1 159 147 20 1 234 222 21 2 61 13 22 1 279 263 23 2 55 19 24 1 180 156 25 1 287 259 26 1 167 155 27 1 162 150 28 1 273 261 29 1 129 117 30 2 40 16 31 1 164 152 32 1 122 110 33 2 46 22 34 2 52 16 35 1 282 254 36 1 275 263 37 1 124 112 38 1 284 256 39 1 160 148 40 1 102 78 41 1 90 78 42 1 173 149 43 2 42 18 44 1 286 258 45 2 34 18 46 2 69 21 47 1 247 223 48 1 242 218 49 2 72 24 50 1 121 109 51 2 51 15 52 1 244 220 53 1 196 184 54 1 97 73 55 2 25 21 56 2 35 19 57 1 276 264 58 1 197 185 59 1 126 114 60 1 193 181 61 1 128 116 62 1 96 84 63 1 194 182 64 1 252 228 65 1 248 224 66 1 249 225 67 1 204 192 68 2 38 14 69 1 91 79 70 2 58 22 71 1 250 226 72 2 64 16 73 1 86 74 74 1 170 146 75 1 93 81 76 2 66 18 77 1 107 83 78 1 251 227 79 1 178 154 80 1 85 73 81 2 31 15 82 1 134 110 83 1 231 219 84 2 62 14 85 1 136 112 86 1 233 221 87 1 138 114 88 1 179 155 89 1 131 119 90 1 205 181 91 2 41 17 92 1 235 223 93 1 172 148 94 1 171 147 95 1 140 116 96 1 95 83 97 2 53 17 98 1 133 109 99 2 26 22 100 1 266 254 101 1 208 184 102 1 103 79 103 2 56 20 104 1 268 256 105 1 209 185 106 2 43 19 107 1 239 227 108 1 98 74 109 1 270 258 110 1 211 187 111 1 240 228 112 1 206 182 113 1 213 189 114 1 88 76 115 1 207 183 116 1 142 118 117 2 36 20 118 1 216 192 119 2 37 13 120 2 49 13 121 1 105 81 122 1 278 262 123 1 127 115 124 1 280 264 125 2 39 15 126 2 71 23 127 1 214 190 128 1 288 260 129 1 229 217 130 2 59 23 131 1 274 262 132 1 195 183 133 1 215 191 134 2 65 17 135 1 175 151 136 1 130 118 137 2 67 19 138 1 108 84 139 1 198 186 140 2 32 16 141 1 99 75 142 1 132 120 143 1 236 224 144 1 200 188 145 1 202 190 146 1 158 146 147 2 48 24 148 2 54 18 149 2 27 23 150 1 166 154 151 1 161 149 152 1 272 260 153 1 104 80 154 1 92 80 155 1 168 156 156 1 163 151 157 2 44 20 158 1 281 253 159 1 165 153 160 1 123 111 161 1 283 255 162 1 277 261 163 1 125 113 164 1 285 257 165 1 246 222 166 1 241 217 167 2 50 14 168 1 174 150 169 1 243 219 170 2 70 22 171 1 100 76 172 1 245 221 173 2 60 24 174 1 177 153 175 2 68 20 176 2 33 17 177 1 94 82 178 1 87 75 179 1 135 111 180 1 89 77 181 2 28 24 182 1 137 113 183 1 139 115 184 1 141 117 185 1 265 253 186 1 101 77 187 1 267 255 188 1 143 119 189 1 269 257 190 1 210 186 191 2 45 21 192 1 144 120 Angles 1 1 61 13 29 2 1 37 13 29 3 1 49 13 29 4 1 37 13 61 5 1 49 13 61 6 1 49 13 37 7 1 38 14 30 8 1 62 14 30 9 1 50 14 30 10 1 62 14 38 11 1 50 14 38 12 1 50 14 62 13 1 51 15 63 14 1 31 15 63 15 1 39 15 63 16 1 31 15 51 17 1 39 15 51 18 1 39 15 31 19 1 52 16 40 20 1 64 16 40 21 1 32 16 40 22 1 64 16 52 23 1 32 16 52 24 1 32 16 64 25 1 53 17 41 26 1 65 17 41 27 1 33 17 41 28 1 65 17 53 29 1 33 17 53 30 1 33 17 65 31 1 34 18 42 32 1 66 18 42 33 1 54 18 42 34 1 66 18 34 35 1 54 18 34 36 1 54 18 66 37 1 35 19 55 38 1 43 19 55 39 1 67 19 55 40 1 43 19 35 41 1 67 19 35 42 1 67 19 43 43 1 36 20 56 44 1 44 20 56 45 1 68 20 56 46 1 44 20 36 47 1 68 20 36 48 1 68 20 44 49 1 69 21 57 50 1 25 21 57 51 1 45 21 57 52 1 25 21 69 53 1 45 21 69 54 1 45 21 25 55 1 58 22 46 56 1 26 22 46 57 1 70 22 46 58 1 26 22 58 59 1 70 22 58 60 1 70 22 26 61 1 71 23 47 62 1 59 23 47 63 1 27 23 47 64 1 59 23 71 65 1 27 23 71 66 1 27 23 59 67 1 48 24 72 68 1 60 24 72 69 1 28 24 72 70 1 60 24 48 71 1 28 24 48 72 1 28 24 60 73 2 85 73 97 74 2 98 74 86 75 2 87 75 99 76 2 100 76 88 77 2 101 77 89 78 2 90 78 102 79 2 103 79 91 80 2 92 80 104 81 2 105 81 93 82 2 94 82 106 83 2 95 83 107 84 2 108 84 96 85 2 133 109 121 86 2 134 110 122 87 2 135 111 123 88 2 136 112 124 89 2 137 113 125 90 2 138 114 126 91 2 139 115 127 92 2 140 116 128 93 2 141 117 129 94 2 130 118 142 95 2 143 119 131 96 2 144 120 132 97 2 169 145 157 98 2 158 146 170 99 2 171 147 159 100 2 172 148 160 101 2 161 149 173 102 2 174 150 162 103 2 163 151 175 104 2 164 152 176 105 2 177 153 165 106 2 166 154 178 107 2 179 155 167 108 2 168 156 180 109 2 205 181 193 110 2 206 182 194 111 2 195 183 207 112 2 208 184 196 113 2 209 185 197 114 2 210 186 198 115 2 211 187 199 116 2 200 188 212 117 2 213 189 201 118 2 202 190 214 119 2 215 191 203 120 2 216 192 204 121 2 241 217 229 122 2 242 218 230 123 2 243 219 231 124 2 244 220 232 125 2 245 221 233 126 2 246 222 234 127 2 235 223 247 128 2 236 224 248 129 2 249 225 237 130 2 250 226 238 131 2 239 227 251 132 2 240 228 252 133 2 265 253 281 134 2 266 254 282 135 2 267 255 283 136 2 268 256 284 137 2 269 257 285 138 2 270 258 286 139 2 287 259 271 140 2 272 260 288 141 2 277 261 273 142 2 274 262 278 143 2 275 263 279 144 2 280 264 276 Impropers 1 1 29 13 61 37 2 1 29 13 61 49 3 1 29 13 37 49 4 1 61 13 37 49 5 1 30 14 38 62 6 1 30 14 38 50 7 1 30 14 62 50 8 1 38 14 62 50 9 1 63 15 51 31 10 1 63 15 51 39 11 1 63 15 31 39 12 1 51 15 31 39 13 1 40 16 52 64 14 1 40 16 52 32 15 1 40 16 64 32 16 1 52 16 64 32 17 1 41 17 53 65 18 1 41 17 53 33 19 1 41 17 65 33 20 1 53 17 65 33 21 1 42 18 34 66 22 1 42 18 34 54 23 1 42 18 66 54 24 1 34 18 66 54 25 1 55 19 35 43 26 1 55 19 35 67 27 1 55 19 43 67 28 1 35 19 43 67 29 1 56 20 36 44 30 1 56 20 36 68 31 1 56 20 44 68 32 1 36 20 44 68 33 1 57 21 69 25 34 1 57 21 69 45 35 1 57 21 25 45 36 1 69 21 25 45 37 1 46 22 58 26 38 1 46 22 58 70 39 1 46 22 26 70 40 1 58 22 26 70 41 1 47 23 71 59 42 1 47 23 71 27 43 1 47 23 59 27 44 1 71 23 59 27 45 1 72 24 48 60 46 1 72 24 48 28 47 1 72 24 60 28 48 1 48 24 60 28