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 26.100000 90.0000 90.0000 100.5110 0.000000 9.893710 xlo xhi 0.000000 25.149094 ylo yhi 0.000000 26.100000 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 -4.604202 25.138084 13.627655 0 0 0 # Mg1 mg+ 2 2 2 2.00010000 -2.285335 12.550792 13.546743 0 0 0 # Mg2 mg+ 3 3 2 2.00010000 0.288329 25.136532 10.028997 0 0 0 # Mg3 mg+ 4 4 2 2.00010000 0.288884 25.139072 17.121448 0 0 0 # Mg4 mg+ 5 5 2 2.00010000 2.617297 12.573411 10.043910 0 0 0 # Mg5 mg+ 6 6 2 2.00010000 2.623227 12.583388 17.146421 0 0 0 # Mg6 mg+ 7 7 2 2.00010000 8.505448 6.297676 13.210810 0 0 0 # Mg7 mg+ 8 8 2 2.00010000 -3.326492 18.771870 13.959988 0 0 0 # Mg8 mg+ 9 9 2 2.00010000 3.543054 6.450519 9.640148 0 0 0 # Mg9 mg+ 10 10 2 2.00010000 3.540861 6.455131 16.739180 0 0 0 # Mg10 mg+ 11 11 2 2.00010000 1.629092 18.783615 10.404834 0 0 0 # Mg11 mg+ 12 12 2 2.00010000 1.630505 18.784620 17.503288 0 0 0 # Mg12 mg+ 13 13 5 1.63880000 7.728498 3.350735 9.618952 0 0 0 # S1 s4o- 14 14 5 1.63880000 7.746117 3.310862 17.085838 0 0 0 # S2 s4o- 15 15 5 1.63880000 -0.622367 9.331815 9.439329 0 0 0 # S3 s4o- 16 16 5 1.63880000 -0.590898 9.292038 16.914625 0 0 0 # S4 s4o- 17 17 5 1.63880000 -2.435333 21.715282 10.097686 0 0 0 # S5 s4o- 18 18 5 1.63880000 -2.423600 21.707967 17.566501 0 0 0 # S6 s4o- 19 19 5 1.63880000 5.897614 15.778074 10.225884 0 0 0 # S7 s4o- 20 20 5 1.63880000 5.938604 15.733402 17.712906 0 0 0 # S8 s4o- 21 21 5 1.63880000 2.620873 3.413932 13.242242 0 0 0 # S9 s4o- 22 22 5 1.63880000 4.433422 9.471891 13.245050 0 0 0 # S10 s4o- 23 23 5 1.63880000 2.628457 21.780562 13.836925 0 0 0 # S11 s4o- 24 24 5 1.63880000 0.811121 15.737394 13.979809 0 0 0 # S12 s4o- 25 21 4 -0.90970000 1.548917 3.595979 14.607900 0 0 0 # O2 o1S- 26 22 4 -0.90970000 5.511572 9.237217 14.597542 0 0 0 # O4 o1S- 27 23 4 -0.90970000 3.686003 21.596521 12.460148 0 0 0 # O5 o1S- 28 24 4 -0.90970000 -0.280959 15.922504 12.631387 0 0 0 # O7 o1S- 29 13 4 -0.90970000 6.696943 3.576990 11.010962 0 0 0 # O9 o1S- 30 14 4 -0.90970000 6.588565 3.548475 18.373673 0 0 0 # O10 o1S- 31 15 4 -0.90970000 0.384984 9.187894 10.859331 0 0 0 # O11 o1S- 32 16 4 -0.90970000 0.543182 9.124881 18.232596 0 0 0 # O12 o1S- 33 17 4 -0.90970000 -1.357038 21.546943 8.732556 0 0 0 # O13 o1S- 34 18 4 -0.90970000 -1.430829 21.568474 16.135318 0 0 0 # O14 o1S- 35 19 4 -0.90970000 4.722036 15.962454 8.946871 0 0 0 # O15 o1S- 36 20 4 -0.90970000 4.891396 15.925239 16.327751 0 0 0 # O16 o1S- 37 13 4 -0.90970000 8.814309 4.712969 9.470377 0 0 0 # O17 o1S- 38 14 4 -0.90970000 8.836468 4.675911 17.027116 0 0 0 # O18 o1S- 39 15 4 -0.90970000 8.292090 7.892600 9.271330 -1 0 0 # O19 o1S- 40 16 4 -0.90970000 8.284967 7.872335 16.841641 -1 0 0 # O20 o1S- 41 17 4 -0.90970000 -3.531652 20.354584 10.141846 0 0 0 # O21 o1S- 42 18 4 -0.90970000 -3.492120 20.328168 17.671370 0 0 0 # O22 o1S- 43 19 4 -0.90970000 -3.010364 17.219147 10.320237 1 0 0 # O23 o1S- 44 20 4 -0.90970000 -3.011044 17.188661 17.935327 1 0 0 # O24 o1S- 45 21 4 -0.90970000 3.683885 4.796015 13.150143 0 0 0 # O25 o1S- 46 22 4 -0.90970000 3.339443 8.115278 13.131964 0 0 0 # O26 o1S- 47 23 4 -0.90970000 1.529018 20.427073 13.909400 0 0 0 # O27 o1S- 48 24 4 -0.90970000 1.830928 17.150526 14.100191 0 0 0 # O29 o1S- 49 13 4 -0.90970000 8.658001 1.882425 9.815218 0 0 0 # O30 o1S- 50 14 4 -0.90970000 8.658231 1.848807 17.384846 0 0 0 # O31 o1S- 51 15 4 -0.90970000 -1.660731 10.729853 9.601532 0 0 0 # O32 o1S- 52 16 4 -0.90970000 -1.580991 10.709014 17.178197 0 0 0 # O33 o1S- 53 17 4 -0.90970000 -3.350255 23.196580 9.937305 0 0 0 # O34 o1S- 54 18 4 -0.90970000 -3.371137 23.174798 17.477913 0 0 0 # O35 o1S- 55 19 4 -0.90970000 6.913361 14.395691 9.885518 0 0 0 # O36 o1S- 56 20 4 -0.90970000 7.009867 14.376176 17.449236 0 0 0 # O37 o1S- 57 21 4 -0.90970000 3.569126 1.961789 13.438822 0 0 0 # O38 o1S- 58 22 4 -0.90970000 3.519978 10.942785 13.479531 0 0 0 # O39 o1S- 59 23 4 -0.90970000 1.719351 23.262174 13.676893 0 0 0 # O40 o1S- 60 24 4 -0.90970000 1.801749 14.320227 13.732280 0 0 0 # O41 o1S- 61 13 4 -0.90970000 6.745887 3.231532 8.177363 0 0 0 # O42 o1S- 62 14 4 -0.90970000 6.902551 3.171108 15.560444 0 0 0 # O43 o1S- 63 15 4 -0.90970000 0.387130 9.516830 8.023483 0 0 0 # O44 o1S- 64 16 4 -0.90970000 0.282483 9.461423 15.409227 0 0 0 # O45 o1S- 65 17 4 -0.90970000 -1.504057 21.762676 11.576356 0 0 0 # O46 o1S- 66 18 4 -0.90970000 -1.401602 21.760039 18.983841 0 0 0 # O47 o1S- 67 19 4 -0.90970000 5.071974 15.535781 11.747897 0 0 0 # O48 o1S- 68 20 4 -0.90970000 4.971330 15.443859 19.140811 0 0 0 # O49 o1S- 69 21 4 -0.90970000 1.682304 3.301582 11.772690 0 0 0 # O50 o1S- 70 22 4 -0.90970000 5.363688 9.592425 11.771688 0 0 0 # O52 o1S- 71 23 4 -0.90970000 3.578863 21.836618 15.301141 0 0 0 # O55 o1S- 72 24 4 -0.90970000 -0.108370 15.556062 15.454273 0 0 0 # O57 o1S- 73 25 3 -0.85600000 0.104745 1.472803 15.084914 0 0 0 # O59 o* 74 26 3 -0.85600000 6.971581 11.335259 14.983593 0 0 0 # O61 o* 75 27 3 -0.85600000 5.248372 23.665660 12.206929 0 0 0 # O62 o* 76 28 3 -0.85600000 -1.635202 13.786902 12.099266 0 0 0 # O64 o* 77 29 3 -0.85600000 5.071309 1.493597 11.384211 0 0 0 # O66 o* 78 30 3 -0.85600000 4.926742 1.487428 18.597773 0 0 0 # O67 o* 79 31 3 -0.85600000 1.911667 11.256001 11.453454 0 0 0 # O68 o* 80 32 3 -0.85600000 2.017595 11.270007 18.649867 0 0 0 # O69 o* 81 33 3 -0.85600000 0.292632 23.625609 8.553126 0 0 0 # O70 o* 82 34 3 -0.85600000 0.188021 23.625705 15.735050 0 0 0 # O71 o* 83 35 3 -0.85600000 3.216503 13.847022 8.516620 0 0 0 # O72 o* 84 36 3 -0.85600000 3.358735 13.851370 15.758181 0 0 0 # O73 o* 85 25 1 0.42800000 0.780560 2.238084 14.852158 0 0 0 # H2 hw 86 26 1 0.42800000 6.217326 10.649520 14.743634 0 0 0 # H4 hw 87 27 1 0.42800000 4.546654 22.912297 12.397358 0 0 0 # H5 hw 88 28 1 0.42800000 -0.908882 14.495825 12.357246 0 0 0 # H7 hw 89 29 1 0.42800000 5.723688 2.296095 11.219415 0 0 0 # H9 hw 90 30 1 0.42800000 5.613716 2.239210 18.348293 0 0 0 # H10 hw 91 31 1 0.42800000 1.220436 10.496175 11.251404 0 0 0 # H11 hw 92 32 1 0.42800000 1.301511 10.547002 18.397901 0 0 0 # H12 hw 93 33 1 0.42800000 -0.384188 22.855468 8.772293 0 0 0 # H13 hw 94 34 1 0.42800000 -0.471485 22.827657 15.890487 0 0 0 # H14 hw 95 35 1 0.42800000 3.954739 14.536085 8.798634 0 0 0 # H15 hw 96 36 1 0.42800000 4.061832 14.598519 15.966568 0 0 0 # H16 hw 97 25 1 0.42800000 9.374531 1.786767 15.866488 -1 0 0 # H18 hw 98 26 1 0.42800000 7.532668 10.966114 15.787448 0 0 0 # H20 hw 99 27 1 0.42800000 -3.994163 23.349544 11.449185 1 0 0 # H21 hw 100 28 1 0.42800000 -2.200381 14.146892 11.293895 0 0 0 # H23 hw 101 29 1 0.42800000 4.365840 1.764432 12.108123 0 0 0 # H25 hw 102 30 1 0.42800000 4.319511 1.818828 19.387207 0 0 0 # H26 hw 103 31 1 0.42800000 2.471035 10.998424 12.299719 0 0 0 # H27 hw 104 32 1 0.42800000 2.545934 10.955096 19.500395 0 0 0 # H28 hw 105 33 1 0.42800000 0.915360 23.327227 7.762622 0 0 0 # H29 hw 106 34 1 0.42800000 0.883726 23.361015 14.999575 0 0 0 # H30 hw 107 35 1 0.42800000 2.710521 14.205883 7.669844 0 0 0 # H31 hw 108 36 1 0.42800000 2.805619 14.123517 14.912831 0 0 0 # H32 hw 109 37 3 -0.85600000 4.880478 1.362049 8.372408 0 0 0 # O74 o* 110 38 3 -0.85600000 4.963423 1.347326 15.531311 0 0 0 # O75 o* 111 39 3 -0.85600000 2.381289 11.194054 8.480362 0 0 0 # O76 o* 112 40 3 -0.85600000 2.239811 11.222356 15.739678 0 0 0 # O77 o* 113 41 3 -0.85600000 0.257189 23.755032 11.595709 0 0 0 # O78 o* 114 42 3 -0.85600000 0.355401 23.743025 18.771937 0 0 0 # O79 o* 115 43 3 -0.85600000 2.987992 13.921161 11.452835 0 0 0 # O80 o* 116 44 3 -0.85600000 2.845760 13.957197 18.715143 0 0 0 # O81 o* 117 45 3 -0.85600000 0.042328 1.295760 12.068814 0 0 0 # O82 o* 118 46 3 -0.85600000 7.362551 11.198966 12.081513 0 0 0 # O84 o* 119 47 3 -0.85600000 5.306742 23.778939 15.194141 0 0 0 # O87 o* 120 48 3 -0.85600000 -2.027241 13.894659 14.985042 0 0 0 # O89 o* 121 37 1 0.42800000 4.276814 1.732371 7.597435 0 0 0 # H33 hw 122 38 1 0.42800000 4.274945 1.693310 14.822504 0 0 0 # H34 hw 123 39 1 0.42800000 2.906879 10.980228 7.597078 0 0 0 # H35 hw 124 40 1 0.42800000 2.938313 11.050155 14.977915 0 0 0 # H36 hw 125 41 1 0.42800000 0.987070 23.517565 12.307589 0 0 0 # H37 hw 126 42 1 0.42800000 0.996446 23.462128 19.554353 0 0 0 # H38 hw 127 43 1 0.42800000 2.303344 14.144856 12.213824 0 0 0 # H39 hw 128 44 1 0.42800000 2.352135 14.215625 19.604919 0 0 0 # H40 hw 129 45 1 0.42800000 9.193669 1.557492 11.376037 -1 0 0 # H41 hw 130 46 1 0.42800000 -1.936860 10.931406 11.260065 1 0 0 # H43 hw 131 47 1 0.42800000 -3.903687 23.475808 15.929073 1 0 0 # H46 hw 132 48 1 0.42800000 7.241675 14.156101 15.785857 -1 0 0 # H48 hw 133 37 1 0.42800000 5.657936 2.040194 8.562143 0 0 0 # H49 hw 134 38 1 0.42800000 5.716451 2.063918 15.661259 0 0 0 # H50 hw 135 39 1 0.42800000 1.621572 10.483051 8.614095 0 0 0 # H51 hw 136 40 1 0.42800000 1.535055 10.446894 15.745367 0 0 0 # H52 hw 137 41 1 0.42800000 -0.421456 22.961098 11.517362 0 0 0 # H53 hw 138 42 1 0.42800000 -0.355056 22.987388 18.616007 0 0 0 # H54 hw 139 43 1 0.42800000 3.737128 14.653725 11.434381 0 0 0 # H55 hw 140 44 1 0.42800000 3.639807 14.623052 18.551640 0 0 0 # H56 hw 141 45 1 0.42800000 0.707431 2.097311 12.184132 0 0 0 # H57 hw 142 46 1 0.42800000 6.593873 10.496586 12.196961 0 0 0 # H59 hw 143 47 1 0.42800000 4.603082 23.018474 15.040004 0 0 0 # H62 hw 144 48 1 0.42800000 -1.270867 14.613388 14.886076 0 0 0 # H64 hw 145 49 3 -0.85600000 7.888683 0.232222 13.768694 0 0 0 # O90 o* 146 50 3 -0.85600000 -0.304453 11.769222 13.968017 0 0 0 # O91 o* 147 51 3 -0.85600000 -2.521504 24.944041 13.516808 0 0 0 # O92 o* 148 52 3 -0.85600000 5.625944 13.272893 13.182556 0 0 0 # O93 o* 149 53 3 -0.85600000 2.867810 0.189957 10.131312 0 0 0 # O94 o* 150 54 3 -0.85600000 2.862828 0.177837 17.217379 0 0 0 # O95 o* 151 55 3 -0.85600000 4.593629 11.804200 10.406546 0 0 0 # O96 o* 152 56 3 -0.85600000 4.604801 11.743971 17.538849 0 0 0 # O97 o* 153 57 3 -0.85600000 2.379369 24.919960 9.953947 0 0 0 # O98 o* 154 58 3 -0.85600000 2.379745 24.920104 17.040535 0 0 0 # O99 o* 155 59 3 -0.85600000 0.640903 13.416730 9.641537 0 0 0 # O100 o* 156 60 3 -0.85600000 0.653942 13.347982 16.780815 0 0 0 # O101 o* 157 49 1 0.42800000 7.076691 0.849625 14.016947 0 0 0 # H65 hw 158 50 1 0.42800000 -0.207439 10.927281 14.586837 0 0 0 # H67 hw 159 51 1 0.42800000 -1.661772 24.356361 13.383609 0 0 0 # H68 hw 160 52 1 0.42800000 5.567344 14.114079 12.558242 0 0 0 # H69 hw 161 53 1 0.42800000 2.037480 0.812596 10.290318 0 0 0 # H71 hw 162 54 1 0.42800000 2.038988 0.809296 17.375573 0 0 0 # H72 hw 163 55 1 0.42800000 4.650266 10.986252 11.061413 0 0 0 # H73 hw 164 56 1 0.42800000 4.724427 10.913450 18.170115 0 0 0 # H74 hw 165 57 1 0.42800000 3.188704 24.269949 9.796220 0 0 0 # H75 hw 166 58 1 0.42800000 3.188409 24.269547 16.881839 0 0 0 # H76 hw 167 59 1 0.42800000 0.526999 14.246354 9.008032 0 0 0 # H77 hw 168 60 1 0.42800000 0.613446 14.160281 16.117849 0 0 0 # H78 hw 169 49 1 0.42800000 2.890649 24.390777 13.676015 0 -1 0 # H79 hw 170 50 1 0.42800000 0.643809 12.184898 13.794185 0 0 0 # H80 hw 171 51 1 0.42800000 2.411823 0.809227 13.507908 0 1 0 # H81 hw 172 52 1 0.42800000 4.658682 12.910903 13.370857 0 0 0 # H82 hw 173 53 1 0.42800000 -2.110095 24.337045 10.129270 0 -1 0 # H83 hw 174 54 1 0.42800000 -2.130325 24.330254 17.182673 0 -1 0 # H84 hw 175 55 1 0.42800000 5.562822 12.144683 10.189780 0 0 0 # H85 hw 176 56 1 0.42800000 5.548613 12.128940 17.286716 0 0 0 # H86 hw 177 57 1 0.42800000 7.402312 0.752410 10.056743 0 1 0 # H87 hw 178 58 1 0.42800000 7.399166 0.757269 17.100087 0 1 0 # H88 hw 179 59 1 0.42800000 -0.305911 13.060034 9.922361 0 0 0 # H89 hw 180 60 1 0.42800000 -0.322252 13.044685 17.020191 0 0 0 # H90 hw 181 61 3 -0.85600000 7.238126 7.296616 14.459710 0 0 0 # O103 o* 182 62 3 -0.85600000 -0.271710 5.440129 14.625670 0 0 0 # O105 o* 183 63 3 -0.85600000 -2.091461 17.754527 12.761997 0 0 0 # O106 o* 184 64 3 -0.85600000 5.420754 19.636751 12.509455 0 0 0 # O108 o* 185 65 3 -0.85600000 2.298630 7.349812 10.888847 0 0 0 # O110 o* 186 66 3 -0.85600000 2.481921 7.398562 18.245074 0 0 0 # O111 o* 187 67 3 -0.85600000 4.819544 5.482957 10.919599 0 0 0 # O112 o* 188 68 3 -0.85600000 4.694088 5.420145 18.224904 0 0 0 # O113 o* 189 69 3 -0.85600000 2.775517 17.706424 9.043238 0 0 0 # O114 o* 190 70 3 -0.85600000 2.946554 17.743494 16.378747 0 0 0 # O115 o* 191 71 3 -0.85600000 0.566291 19.713178 8.797887 0 0 0 # O116 o* 192 72 3 -0.85600000 0.436462 19.650283 16.112020 0 0 0 # O117 o* 193 61 1 0.42800000 6.451894 7.979393 14.345832 0 0 0 # H92 hw 194 62 1 0.42800000 0.606179 4.872397 14.559980 0 0 0 # H94 hw 195 63 1 0.42800000 -1.233814 17.160223 12.852121 0 0 0 # H95 hw 196 64 1 0.42800000 4.604396 20.290496 12.571606 0 0 0 # H97 hw 197 65 1 0.42800000 1.466551 7.986198 10.901663 0 0 0 # H99 hw 198 66 1 0.42800000 1.598020 7.925863 18.045931 0 0 0 # H100 hw 199 67 1 0.42800000 5.578220 4.761604 10.874614 0 0 0 # H101 hw 200 68 1 0.42800000 5.500904 4.778847 18.029093 0 0 0 # H102 hw 201 69 1 0.42800000 3.637984 17.137885 9.222782 0 0 0 # H103 hw 202 70 1 0.42800000 3.765563 17.090387 16.385094 0 0 0 # H104 hw 203 71 1 0.42800000 -0.279142 20.307116 8.978733 0 0 0 # H105 hw 204 72 1 0.42800000 -0.362152 20.328729 16.107904 0 0 0 # H106 hw 205 61 1 0.42800000 7.793575 7.546121 15.312813 0 0 0 # H108 hw 206 62 1 0.42800000 -0.788578 5.179917 15.499532 0 0 0 # H110 hw 207 63 1 0.42800000 -2.607016 17.489611 11.888709 0 0 0 # H111 hw 208 64 1 0.42800000 5.973604 19.853109 11.645687 0 0 0 # H113 hw 209 65 1 0.42800000 2.868035 7.506724 11.753777 0 0 0 # H115 hw 210 66 1 0.42800000 2.886031 7.727737 19.156234 0 0 0 # H116 hw 211 67 1 0.42800000 4.236764 5.319974 11.774232 0 0 0 # H117 hw 212 68 1 0.42800000 4.224780 5.127132 19.117169 0 0 0 # H118 hw 213 69 1 0.42800000 2.352137 17.417206 8.127232 0 0 0 # H119 hw 214 70 1 0.42800000 2.378188 17.577815 15.515031 0 0 0 # H120 hw 215 71 1 0.42800000 1.020628 20.017627 7.901768 0 0 0 # H121 hw 216 72 1 0.42800000 1.013863 19.789543 15.249501 0 0 0 # H122 hw 217 73 3 -0.85600000 2.425664 7.542844 8.135352 0 0 0 # O118 o* 218 74 3 -0.85600000 2.306129 7.508335 15.425318 0 0 0 # O119 o* 219 75 3 -0.85600000 4.643987 5.623999 7.968909 0 0 0 # O120 o* 220 76 3 -0.85600000 4.785520 5.735795 15.251758 0 0 0 # O121 o* 221 77 3 -0.85600000 2.811900 18.069524 11.942565 0 0 0 # O122 o* 222 78 3 -0.85600000 2.680520 17.977219 19.228714 0 0 0 # O123 o* 223 79 3 -0.85600000 0.400586 19.853545 11.625297 0 0 0 # O124 o* 224 80 3 -0.85600000 0.517661 19.890473 18.921376 0 0 0 # O125 o* 225 81 3 -0.85600000 7.378161 6.995413 11.577890 0 0 0 # O126 o* 226 82 3 -0.85600000 -0.215075 5.183783 11.962937 0 0 0 # O128 o* 227 83 3 -0.85600000 -2.200233 18.019536 15.565956 0 0 0 # O131 o* 228 84 3 -0.85600000 5.370653 19.857512 15.235499 0 0 0 # O133 o* 229 73 1 0.42800000 2.901106 7.736662 7.219470 0 0 0 # H123 hw 230 74 1 0.42800000 2.899564 7.586444 14.565157 0 0 0 # H124 hw 231 75 1 0.42800000 4.098145 5.201991 7.177334 0 0 0 # H125 hw 232 76 1 0.42800000 4.072409 5.298146 14.619772 0 0 0 # H126 hw 233 77 1 0.42800000 2.101065 17.729314 12.634285 0 0 0 # H127 hw 234 78 1 0.42800000 2.146980 17.615676 20.057717 0 0 0 # H128 hw 235 79 1 0.42800000 0.907536 19.984007 12.532161 0 0 0 # H129 hw 236 80 1 0.42800000 0.940550 20.149695 19.846661 0 0 0 # H130 hw 237 81 1 0.42800000 8.034974 7.393017 10.862674 0 0 0 # H131 hw 238 82 1 0.42800000 -0.698040 4.991603 11.052405 0 0 0 # H133 hw 239 83 1 0.42800000 -2.839876 17.670030 16.320831 0 0 0 # H136 hw 240 84 1 0.42800000 5.870714 20.043220 16.137936 0 0 0 # H138 hw 241 73 1 0.42800000 1.542701 8.107276 8.195824 0 0 0 # H139 hw 242 74 1 0.42800000 1.467691 8.131156 15.326983 0 0 0 # H140 hw 243 75 1 0.42800000 5.662481 5.650460 7.714832 0 0 0 # H141 hw 244 76 1 0.42800000 5.734344 5.663867 14.808386 0 0 0 # H142 hw 245 77 1 0.42800000 3.776007 17.889331 12.316919 0 0 0 # H143 hw 246 78 1 0.42800000 3.710690 17.886554 19.410712 0 0 0 # H144 hw 247 79 1 0.42800000 -0.408983 20.517577 11.581977 0 0 0 # H145 hw 248 80 1 0.42800000 -0.319999 20.495348 18.739801 0 0 0 # H146 hw 249 81 1 0.42800000 6.393851 7.053672 11.217302 0 0 0 # H147 hw 250 82 1 0.42800000 0.620925 4.557183 12.051743 0 0 0 # H149 hw 251 83 1 0.42800000 -1.203237 17.850189 15.848197 0 0 0 # H152 hw 252 84 1 0.42800000 4.553873 20.509151 15.150620 0 0 0 # H154 hw 253 85 3 -0.85600000 2.352233 4.685085 9.596227 0 0 0 # O134 o* 254 86 3 -0.85600000 2.361992 4.711010 16.886692 0 0 0 # O135 o* 255 87 3 -0.85600000 4.880964 8.109219 9.662056 0 0 0 # O136 o* 256 88 3 -0.85600000 4.879748 8.158540 16.941763 0 0 0 # O137 o* 257 89 3 -0.85600000 2.870928 20.504476 10.185695 0 0 0 # O138 o* 258 90 3 -0.85600000 2.879650 20.512822 17.491933 0 0 0 # O139 o* 259 91 3 -0.85600000 0.356956 17.041559 10.305327 0 0 0 # O140 o* 260 92 3 -0.85600000 0.350951 17.062226 17.565801 0 0 0 # O141 o* 261 93 3 -0.85600000 7.167172 4.663048 13.374090 0 0 0 # O142 o* 262 94 3 -0.85600000 -0.217358 8.036267 13.203749 0 0 0 # O143 o* 263 95 3 -0.85600000 -2.102605 20.452491 13.813427 0 0 0 # O144 o* 264 96 3 -0.85600000 5.306934 17.059804 13.926176 0 0 0 # O145 o* 265 85 1 0.42800000 2.084449 4.158859 8.728665 0 0 0 # H155 hw 266 86 1 0.42800000 2.198473 4.243873 15.962445 0 0 0 # H156 hw 267 87 1 0.42800000 5.102561 8.708620 8.829681 0 0 0 # H157 hw 268 88 1 0.42800000 5.060110 8.676770 16.048809 0 0 0 # H158 hw 269 89 1 0.42800000 3.079861 20.986564 11.092538 0 0 0 # H159 hw 270 90 1 0.42800000 3.178072 21.056929 18.338173 0 0 0 # H160 hw 271 91 1 0.42800000 0.216089 16.562741 11.227015 0 0 0 # H161 hw 272 92 1 0.42800000 0.161686 16.513803 18.440201 0 0 0 # H162 hw 273 93 1 0.42800000 6.905024 4.080035 12.544194 0 0 0 # H163 hw 274 94 1 0.42800000 -0.044114 8.501799 12.281200 0 0 0 # H165 hw 275 95 1 0.42800000 -1.860699 20.963485 14.695132 0 0 0 # H168 hw 276 96 1 0.42800000 5.149369 16.560225 14.833635 0 0 0 # H170 hw 277 93 1 0.42800000 7.068715 4.089784 14.245065 0 0 0 # H172 hw 278 94 1 0.42800000 -0.026420 8.717176 13.976981 0 0 0 # H173 hw 279 95 1 0.42800000 -1.843597 21.043467 12.988410 0 0 0 # H174 hw 280 96 1 0.42800000 5.208480 16.380328 13.134824 0 0 0 # H175 hw 281 85 1 0.42800000 2.083469 4.124064 10.439630 0 0 0 # H176 hw 282 86 1 0.42800000 2.050330 4.072579 17.659254 0 0 0 # H177 hw 283 87 1 0.42800000 4.934454 8.690114 10.532349 0 0 0 # H178 hw 284 88 1 0.42800000 5.005342 8.811083 17.753956 0 0 0 # H179 hw 285 89 1 0.42800000 3.156620 21.124191 9.388421 0 0 0 # H180 hw 286 90 1 0.42800000 3.101129 21.064063 16.628724 0 0 0 # H181 hw 287 91 1 0.42800000 0.237528 16.344881 9.529601 0 0 0 # H182 hw 288 92 1 0.42800000 0.287900 16.425442 16.736141 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