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: 9.751060 24.458000 26.515980 90.0000 90.0000 100.2270 0.000000 9.751060 xlo xhi 0.000000 24.069413 ylo yhi 0.000000 26.515980 zlo zhi -4.342482 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 0.000266 0.000513 13.258531 0 0 0 # Mg2 mg+ 2 2 2 2.00010000 -2.170909 12.034490 13.259396 0 0 0 # Mg4 mg+ 3 3 2 2.00010000 4.875613 0.000512 9.880070 0 0 0 # Mg5 mg+ 4 4 2 2.00010000 4.875613 0.000512 16.638060 0 0 0 # Mg6 mg+ 5 5 2 2.00010000 2.704814 12.034177 9.879894 0 0 0 # Mg7 mg+ 6 6 2 2.00010000 2.704814 12.034177 16.637884 0 0 0 # Mg8 mg+ 7 7 2 2.00010000 8.656333 6.022191 12.646155 0 0 0 # Mg9 mg+ 8 8 2 2.00010000 -3.246635 18.047149 13.871904 0 0 0 # Mg12 mg+ 9 9 2 2.00010000 3.780729 6.021974 9.266579 0 0 0 # Mg13 mg+ 10 10 2 2.00010000 3.780729 6.021974 16.024569 0 0 0 # Mg14 mg+ 11 11 2 2.00010000 1.628687 18.047173 10.493202 0 0 0 # Mg15 mg+ 12 12 2 2.00010000 1.628687 18.047173 17.251192 0 0 0 # Mg16 mg+ 13 13 5 1.63880000 7.740170 3.026344 9.365273 0 0 0 # S1 s4o- 14 14 5 1.63880000 7.740170 3.026344 16.123263 0 0 0 # S2 s4o- 15 15 5 1.63880000 -0.177134 9.017774 9.369868 0 0 0 # S3 s4o- 16 16 5 1.63880000 -0.177134 9.017774 16.127858 0 0 0 # S4 s4o- 17 17 5 1.63880000 -2.331296 21.043430 10.394069 0 0 0 # S5 s4o- 18 18 5 1.63880000 -2.331296 21.043430 17.152059 0 0 0 # S6 s4o- 19 19 5 1.63880000 5.586886 15.051783 10.389987 0 0 0 # S7 s4o- 20 20 5 1.63880000 5.586886 15.051783 17.147977 0 0 0 # S8 s4o- 21 21 5 1.63880000 2.864731 3.026271 12.744227 0 0 0 # S9 s4o- 22 22 5 1.63880000 4.698425 9.017557 12.748607 0 0 0 # S11 s4o- 23 23 5 1.63880000 2.544561 21.043454 13.773391 0 0 0 # S14 s4o- 24 24 5 1.63880000 0.711231 15.051879 13.769128 0 0 0 # S16 s4o- 25 21 4 -0.90970000 1.922768 3.344132 13.909726 0 0 0 # O2 o1S- 26 22 4 -0.90970000 5.642590 8.700467 13.916358 0 0 0 # O4 o1S- 27 23 4 -0.90970000 3.486589 20.725232 12.608189 0 0 0 # O5 o1S- 28 24 4 -0.90970000 -0.232975 15.369042 12.601330 0 0 0 # O7 o1S- 29 13 4 -0.90970000 6.798593 3.344228 10.530945 0 0 0 # O9 o1S- 30 14 4 -0.90970000 6.798593 3.344228 17.288935 0 0 0 # O10 o1S- 31 15 4 -0.90970000 0.767182 8.700708 10.537629 0 0 0 # O11 o1S- 32 16 4 -0.90970000 0.767182 8.700708 17.295619 0 0 0 # O12 o1S- 33 17 4 -0.90970000 -1.389367 20.725377 9.228667 0 0 0 # O13 o1S- 34 18 4 -0.90970000 -1.389367 20.725377 15.986657 0 0 0 # O14 o1S- 35 19 4 -0.90970000 4.642774 15.368585 9.222024 0 0 0 # O15 o1S- 36 20 4 -0.90970000 4.642774 15.368585 15.980014 0 0 0 # O16 o1S- 37 13 4 -0.90970000 8.776553 4.109732 9.203284 0 0 0 # O17 o1S- 38 14 4 -0.90970000 8.776553 4.109732 15.961274 0 0 0 # O18 o1S- 39 15 4 -0.90970000 -1.210553 7.931425 9.203250 0 0 0 # O19 o1S- 40 16 4 -0.90970000 -1.210553 7.931425 15.961240 0 0 0 # O20 o1S- 41 17 4 -0.90970000 -3.367202 19.959560 10.556625 0 0 0 # O21 o1S- 42 18 4 -0.90970000 -3.367202 19.959560 17.314615 0 0 0 # O22 o1S- 43 19 4 -0.90970000 6.620359 16.138108 10.556477 0 0 0 # O23 o1S- 44 20 4 -0.90970000 6.620359 16.138108 17.314467 0 0 0 # O24 o1S- 45 21 4 -0.90970000 3.900568 4.110358 12.581900 0 0 0 # O25 o1S- 46 22 4 -0.90970000 3.664848 7.931377 12.582171 0 0 0 # O27 o1S- 47 23 4 -0.90970000 1.508609 19.959681 13.935904 0 0 0 # O30 o1S- 48 24 4 -0.90970000 1.744579 16.138252 13.935661 0 0 0 # O32 o1S- 49 13 4 -0.90970000 8.501918 1.759705 9.694630 0 0 0 # O33 o1S- 50 14 4 -0.90970000 8.501918 1.759705 16.452620 0 0 0 # O34 o1S- 51 15 4 -0.90970000 -0.942314 10.281105 9.699178 0 0 0 # O35 o1S- 52 16 4 -0.90970000 -0.942314 10.281105 16.457168 0 0 0 # O36 o1S- 53 17 4 -0.90970000 -3.093536 22.309842 10.064569 0 0 0 # O37 o1S- 54 18 4 -0.90970000 -3.093536 22.309842 16.822559 0 0 0 # O38 o1S- 55 19 4 -0.90970000 6.351909 13.788283 10.061069 0 0 0 # O39 o1S- 56 20 4 -0.90970000 6.351909 13.788283 16.819059 0 0 0 # O40 o1S- 57 21 4 -0.90970000 3.626881 1.759888 13.073902 0 0 0 # O41 o1S- 58 22 4 -0.90970000 3.933562 10.280985 13.078052 0 0 0 # O43 o1S- 59 23 4 -0.90970000 1.782451 22.309938 13.443660 0 0 0 # O46 o1S- 60 24 4 -0.90970000 1.476403 13.788476 13.439613 0 0 0 # O48 o1S- 61 13 4 -0.90970000 6.992643 2.787840 8.047350 0 0 0 # O49 o1S- 62 14 4 -0.90970000 6.992643 2.787840 14.805340 0 0 0 # O50 o1S- 63 15 4 -0.90970000 0.566602 9.258757 8.053506 0 0 0 # O51 o1S- 64 16 4 -0.90970000 0.566602 9.258757 14.811496 0 0 0 # O52 o1S- 65 17 4 -0.90970000 -1.583856 21.281934 11.711897 0 0 0 # O53 o1S- 66 18 4 -0.90970000 -1.583856 21.281934 18.469887 0 0 0 # O54 o1S- 67 19 4 -0.90970000 4.842838 14.811233 11.706160 0 0 0 # O55 o1S- 68 20 4 -0.90970000 4.842838 14.811233 18.464150 0 0 0 # O56 o1S- 69 21 4 -0.90970000 2.117125 2.787503 11.426277 0 0 0 # O57 o1S- 70 22 4 -0.90970000 5.442070 9.258179 11.432224 0 0 0 # O59 o1S- 71 23 4 -0.90970000 3.291933 21.282175 15.091358 0 0 0 # O62 o1S- 72 24 4 -0.90970000 -0.032641 14.810896 15.085499 0 0 0 # O64 o1S- 73 25 3 -0.85600000 0.514348 1.427160 14.693022 0 0 0 # O66 o* 74 26 3 -0.85600000 7.050350 10.622361 14.697685 0 0 0 # O68 o* 75 27 3 -0.85600000 4.894261 22.642481 11.823877 0 0 0 # O69 o* 76 28 3 -0.85600000 -1.640538 13.446811 11.820079 0 0 0 # O71 o* 77 29 3 -0.85600000 5.390418 1.426635 11.314791 0 0 0 # O73 o* 78 30 3 -0.85600000 5.390418 1.426635 18.072781 0 0 0 # O74 o* 79 31 3 -0.85600000 2.175106 10.622506 11.318609 0 0 0 # O75 o* 80 32 3 -0.85600000 2.175106 10.622506 18.076599 0 0 0 # O76 o* 81 33 3 -0.85600000 0.018789 22.642698 8.444862 0 0 0 # O77 o* 82 34 3 -0.85600000 0.018789 22.642698 15.202852 0 0 0 # O78 o* 83 35 3 -0.85600000 3.234614 13.446690 8.440631 0 0 0 # O79 o* 84 36 3 -0.85600000 3.234614 13.446690 15.198621 0 0 0 # O80 o* 85 25 1 0.42800000 1.045169 2.275462 14.529492 0 0 0 # H2 hw 86 26 1 0.42800000 6.518470 9.773746 14.536325 0 0 0 # H4 hw 87 27 1 0.42800000 4.363961 21.794083 11.988589 0 0 0 # H5 hw 88 28 1 0.42800000 -1.108646 14.295522 11.981615 0 0 0 # H7 hw 89 29 1 0.42800000 5.921152 2.274576 11.150328 0 0 0 # H9 hw 90 30 1 0.42800000 5.921152 2.274576 17.908318 0 0 0 # H10 hw 91 31 1 0.42800000 1.643354 9.773722 11.157384 0 0 0 # H11 hw 92 32 1 0.42800000 1.643354 9.773722 17.915374 0 0 0 # H12 hw 93 33 1 0.42800000 -0.511511 21.794083 8.608777 0 0 0 # H13 hw 94 34 1 0.42800000 -0.511511 21.794083 15.366767 0 0 0 # H14 hw 95 35 1 0.42800000 3.766626 14.295330 8.602289 0 0 0 # H15 hw 96 36 1 0.42800000 3.766626 14.295330 15.360279 0 0 0 # H16 hw 97 25 1 0.42800000 -0.074088 1.701029 15.469346 0 0 0 # H18 hw 98 26 1 0.42800000 7.641393 10.351027 15.477111 0 0 0 # H20 hw 99 27 1 0.42800000 5.483027 22.368042 11.047810 0 0 0 # H21 hw 100 28 1 0.42800000 -2.231930 13.718217 11.040721 0 0 0 # H23 hw 101 29 1 0.42800000 4.801975 1.701339 12.090926 0 0 0 # H25 hw 102 30 1 0.42800000 4.801975 1.701339 18.848916 0 0 0 # H26 hw 103 31 1 0.42800000 2.766246 10.351123 12.097927 0 0 0 # H27 hw 104 32 1 0.42800000 2.766246 10.351123 18.855917 0 0 0 # H28 hw 105 33 1 0.42800000 0.607983 22.368860 7.668821 0 0 0 # H29 hw 106 34 1 0.42800000 0.607983 22.368860 14.426811 0 0 0 # H30 hw 107 35 1 0.42800000 2.643266 13.718145 7.661212 0 0 0 # H31 hw 108 36 1 0.42800000 2.643266 13.718145 14.419202 0 0 0 # H32 hw 109 37 3 -0.85600000 4.941147 1.451337 8.358501 0 0 0 # O81 o* 110 38 3 -0.85600000 4.941147 1.451337 15.116491 0 0 0 # O82 o* 111 39 3 -0.85600000 2.633294 10.575185 8.366415 0 0 0 # O83 o* 112 40 3 -0.85600000 2.633294 10.575185 15.124405 0 0 0 # O84 o* 113 41 3 -0.85600000 0.467869 22.618027 11.400874 0 0 0 # O85 o* 114 42 3 -0.85600000 0.467869 22.618027 18.158864 0 0 0 # O86 o* 115 43 3 -0.85600000 2.776769 13.493674 11.393258 0 0 0 # O87 o* 116 44 3 -0.85600000 2.776769 13.493674 18.151248 0 0 0 # O88 o* 117 45 3 -0.85600000 0.065806 1.451094 11.736638 0 0 0 # O89 o* 118 46 3 -0.85600000 7.508271 10.575546 11.745282 0 0 0 # O91 o* 119 47 3 -0.85600000 5.342498 22.618966 14.780396 0 0 0 # O94 o* 120 48 3 -0.85600000 -2.098970 13.493529 14.772618 0 0 0 # O96 o* 121 37 1 0.42800000 4.381056 1.602079 7.505183 0 0 0 # H33 hw 122 38 1 0.42800000 4.381056 1.602079 14.263173 0 0 0 # H34 hw 123 39 1 0.42800000 3.187160 10.429926 7.510684 0 0 0 # H35 hw 124 40 1 0.42800000 3.187160 10.429926 14.268674 0 0 0 # H36 hw 125 41 1 0.42800000 1.027860 22.467521 12.254199 0 0 0 # H37 hw 126 42 1 0.42800000 1.027860 22.467521 19.012189 0 0 0 # H38 hw 127 43 1 0.42800000 2.222636 13.639173 12.248833 0 0 0 # H39 hw 128 44 1 0.42800000 2.222636 13.639173 19.006823 0 0 0 # H40 hw 129 45 1 0.42800000 9.256858 1.601540 10.883246 -1 0 0 # H41 hw 130 46 1 0.42800000 -1.688765 10.430384 10.889565 1 0 0 # H43 hw 131 47 1 0.42800000 -3.848510 22.468387 15.633701 1 0 0 # H46 hw 132 48 1 0.42800000 7.098150 13.638884 15.628254 -1 0 0 # H48 hw 133 37 1 0.42800000 5.684651 2.124530 8.161067 0 0 0 # H49 hw 134 38 1 0.42800000 5.684651 2.124530 14.919057 0 0 0 # H50 hw 135 39 1 0.42800000 1.885986 9.906537 8.166554 0 0 0 # H51 hw 136 40 1 0.42800000 1.885986 9.906537 14.924544 0 0 0 # H52 hw 137 41 1 0.42800000 -0.275962 21.945191 11.598667 0 0 0 # H53 hw 138 42 1 0.42800000 -0.275962 21.945191 18.356657 0 0 0 # H54 hw 139 43 1 0.42800000 3.524141 14.162346 11.593206 0 0 0 # H55 hw 140 44 1 0.42800000 3.524141 14.162346 18.351196 0 0 0 # H56 hw 141 45 1 0.42800000 0.809203 2.124614 11.539433 0 0 0 # H57 hw 142 46 1 0.42800000 6.761043 9.906778 11.545259 0 0 0 # H59 hw 143 47 1 0.42800000 4.598708 21.945792 14.977878 0 0 0 # H62 hw 144 48 1 0.42800000 -1.351699 14.162226 14.972445 0 0 0 # H64 hw 145 49 3 -0.85600000 7.681338 0.408607 13.552044 0 0 0 # O98 o* 146 50 3 -0.85600000 -0.105147 11.610699 13.563073 0 0 0 # O100 o* 147 51 3 -0.85600000 -2.272863 23.661267 12.965119 0 0 0 # O101 o* 148 52 3 -0.85600000 5.514788 12.458713 12.954854 0 0 0 # O103 o* 149 53 3 -0.85600000 2.806086 0.408147 10.173569 0 0 0 # O105 o* 150 54 3 -0.85600000 2.806086 0.408147 16.931559 0 0 0 # O106 o* 151 55 3 -0.85600000 4.770578 11.611133 10.184037 0 0 0 # O107 o* 152 56 3 -0.85600000 4.770578 11.611133 16.942027 0 0 0 # O108 o* 153 57 3 -0.85600000 2.602899 23.661604 9.586205 0 0 0 # O109 o* 154 58 3 -0.85600000 2.602899 23.661604 16.344195 0 0 0 # O110 o* 155 59 3 -0.85600000 0.639205 12.458304 9.575575 0 0 0 # O111 o* 156 60 3 -0.85600000 0.639205 12.458304 16.333565 0 0 0 # O112 o* 157 49 1 0.42800000 7.215995 1.187079 13.964930 0 0 0 # H66 hw 158 50 1 0.42800000 0.344086 10.824833 13.984913 0 0 0 # H68 hw 159 51 1 0.42800000 -1.807564 22.882718 12.552152 0 0 0 # H69 hw 160 52 1 0.42800000 5.065608 13.244507 12.532912 0 0 0 # H71 hw 161 53 1 0.42800000 2.340677 1.186605 10.586739 0 0 0 # H73 hw 162 54 1 0.42800000 2.340677 1.186605 17.344729 0 0 0 # H74 hw 163 55 1 0.42800000 5.219903 10.825242 10.605459 0 0 0 # H75 hw 164 56 1 0.42800000 5.219903 10.825242 17.363449 0 0 0 # H76 hw 165 57 1 0.42800000 3.068221 22.882983 9.173292 0 0 0 # H77 hw 166 58 1 0.42800000 3.068221 22.882983 15.931282 0 0 0 # H78 hw 167 59 1 0.42800000 0.189818 13.244218 9.153829 0 0 0 # H79 hw 168 60 1 0.42800000 0.189818 13.244218 15.911819 0 0 0 # H80 hw 169 49 1 0.42800000 2.579439 23.820824 13.488347 0 -1 0 # H82 hw 170 50 1 0.42800000 0.666900 12.249237 13.493711 0 0 0 # H84 hw 171 51 1 0.42800000 2.828917 0.249118 13.028705 0 1 0 # H85 hw 172 52 1 0.42800000 4.742954 11.819863 13.024116 0 0 0 # H87 hw 173 53 1 0.42800000 -2.295640 23.820270 10.110179 0 -1 0 # H89 hw 174 54 1 0.42800000 -2.295640 23.820270 16.868169 0 -1 0 # H90 hw 175 55 1 0.42800000 5.542439 12.250055 10.115099 0 0 0 # H91 hw 176 56 1 0.42800000 5.542439 12.250055 16.873089 0 0 0 # H92 hw 177 57 1 0.42800000 7.704653 0.249600 9.649940 0 1 0 # H93 hw 178 58 1 0.42800000 7.704653 0.249600 16.407930 0 1 0 # H94 hw 179 59 1 0.42800000 -0.132635 11.819429 9.645000 0 0 0 # H95 hw 180 60 1 0.42800000 -0.132635 11.819429 16.402990 0 0 0 # H96 hw 181 61 3 -0.85600000 7.408916 6.943857 14.069266 0 0 0 # O114 o* 182 62 3 -0.85600000 0.154597 5.101079 14.073801 0 0 0 # O116 o* 183 63 3 -0.85600000 -1.999196 17.125122 12.448869 0 0 0 # O117 o* 184 64 3 -0.85600000 5.254722 18.968334 12.444240 0 0 0 # O119 o* 185 65 3 -0.85600000 2.533315 6.943761 10.689981 0 0 0 # O121 o* 186 66 3 -0.85600000 2.533315 6.943761 17.447971 0 0 0 # O122 o* 187 67 3 -0.85600000 5.029914 5.100694 10.694434 0 0 0 # O123 o* 188 68 3 -0.85600000 5.029914 5.100694 17.452424 0 0 0 # O124 o* 189 69 3 -0.85600000 2.875900 17.125098 9.069969 0 0 0 # O125 o* 190 70 3 -0.85600000 2.875900 17.125098 15.827959 0 0 0 # O126 o* 191 71 3 -0.85600000 0.379211 18.968502 9.065394 0 0 0 # O127 o* 192 72 3 -0.85600000 0.379211 18.968502 15.823384 0 0 0 # O128 o* 193 61 1 0.42800000 6.663068 7.640691 14.003396 0 0 0 # H98 hw 194 62 1 0.42800000 0.899775 4.404823 14.004849 0 0 0 # H100 hw 195 63 1 0.42800000 -1.253012 16.428529 12.514598 0 0 0 # H101 hw 196 64 1 0.42800000 4.509595 19.664686 12.513307 0 0 0 # H103 hw 197 65 1 0.42800000 1.787501 7.640570 10.624300 0 0 0 # H105 hw 198 66 1 0.42800000 1.787501 7.640570 17.382290 0 0 0 # H106 hw 199 67 1 0.42800000 5.775275 4.404558 10.626118 0 0 0 # H107 hw 200 68 1 0.42800000 5.775275 4.404558 17.384108 0 0 0 # H108 hw 201 69 1 0.42800000 3.622165 16.428650 9.135319 0 0 0 # H109 hw 202 70 1 0.42800000 3.622165 16.428650 15.893309 0 0 0 # H110 hw 203 71 1 0.42800000 -0.366144 19.664493 9.133994 0 0 0 # H111 hw 204 72 1 0.42800000 -0.366144 19.664493 15.891984 0 0 0 # H112 hw 205 61 1 0.42800000 7.864440 7.348007 14.916921 0 0 0 # H114 hw 206 62 1 0.42800000 -0.298096 4.695654 14.918942 0 0 0 # H116 hw 207 63 1 0.42800000 -2.454531 16.721237 11.600992 0 0 0 # H117 hw 208 64 1 0.42800000 5.707390 19.373831 11.599052 0 0 0 # H119 hw 209 65 1 0.42800000 2.988858 7.347862 11.537581 0 0 0 # H121 hw 210 66 1 0.42800000 2.988858 7.347862 18.295571 0 0 0 # H122 hw 211 67 1 0.42800000 4.576997 4.695605 11.539663 0 0 0 # H123 hw 212 68 1 0.42800000 4.576997 4.695605 18.297653 0 0 0 # H124 hw 213 69 1 0.42800000 2.420382 16.721286 8.222112 0 0 0 # H125 hw 214 70 1 0.42800000 2.420382 16.721286 14.980102 0 0 0 # H126 hw 215 71 1 0.42800000 0.832061 19.374288 8.220496 0 0 0 # H127 hw 216 72 1 0.42800000 0.832061 19.374288 14.978486 0 0 0 # H128 hw 217 73 3 -0.85600000 2.605667 6.852369 7.719925 0 0 0 # O129 o* 218 74 3 -0.85600000 2.605667 6.852369 14.477915 0 0 0 # O130 o* 219 75 3 -0.85600000 4.957782 5.192542 7.725879 0 0 0 # O131 o* 220 76 3 -0.85600000 4.957782 5.192542 14.483869 0 0 0 # O132 o* 221 77 3 -0.85600000 2.803957 17.217140 12.040031 0 0 0 # O133 o* 222 78 3 -0.85600000 2.803957 17.217140 18.798021 0 0 0 # O134 o* 223 79 3 -0.85600000 0.452111 18.876990 12.034226 0 0 0 # O135 o* 224 80 3 -0.85600000 0.452111 18.876990 18.792216 0 0 0 # O136 o* 225 81 3 -0.85600000 7.481607 6.852369 11.099218 0 0 0 # O137 o* 226 82 3 -0.85600000 0.082041 5.192302 11.105205 0 0 0 # O139 o* 227 83 3 -0.85600000 -2.071398 17.216706 15.418526 0 0 0 # O142 o* 228 84 3 -0.85600000 5.327536 18.876004 15.412917 0 0 0 # O144 o* 229 73 1 0.42800000 3.043589 7.292743 6.888841 0 0 0 # H129 hw 230 74 1 0.42800000 3.043589 7.292743 13.646831 0 0 0 # H130 hw 231 75 1 0.42800000 4.521035 4.751061 6.892177 0 0 0 # H131 hw 232 76 1 0.42800000 4.521035 4.751061 13.650167 0 0 0 # H132 hw 233 77 1 0.42800000 2.365866 16.776838 12.871109 0 0 0 # H133 hw 234 78 1 0.42800000 2.365866 16.776838 19.629099 0 0 0 # H134 hw 235 79 1 0.42800000 0.888679 19.318977 12.867878 0 0 0 # H135 hw 236 80 1 0.42800000 0.888679 19.318977 19.625868 0 0 0 # H136 hw 237 81 1 0.42800000 7.919361 7.293080 10.268262 0 0 0 # H137 hw 238 82 1 0.42800000 -0.354594 4.750508 10.271587 0 0 0 # H139 hw 239 83 1 0.42800000 -2.509392 16.776501 16.249617 0 0 0 # H142 hw 240 84 1 0.42800000 5.764001 19.318399 16.246231 0 0 0 # H144 hw 241 73 1 0.42800000 1.672524 6.902722 7.395508 0 0 0 # H145 hw 242 74 1 0.42800000 1.672524 6.902722 14.153498 0 0 0 # H146 hw 243 75 1 0.42800000 5.891265 5.142141 7.407422 0 0 0 # H147 hw 244 76 1 0.42800000 5.891265 5.142141 14.165412 0 0 0 # H148 hw 245 77 1 0.42800000 3.737120 17.167003 12.364455 0 0 0 # H149 hw 246 78 1 0.42800000 3.737120 17.167003 19.122445 0 0 0 # H150 hw 247 79 1 0.42800000 -0.481375 18.927512 12.352703 0 0 0 # H151 hw 248 80 1 0.42800000 -0.481375 18.927512 19.110693 0 0 0 # H152 hw 249 81 1 0.42800000 6.548390 6.902482 10.774976 0 0 0 # H153 hw 250 82 1 0.42800000 1.015498 5.141347 10.786911 0 0 0 # H155 hw 251 83 1 0.42800000 -1.138269 17.166329 15.742903 0 0 0 # H158 hw 252 84 1 0.42800000 4.394079 18.926260 15.731455 0 0 0 # H160 hw 253 85 3 -0.85600000 2.555240 4.284524 9.418931 0 0 0 # O145 o* 254 86 3 -0.85600000 2.555240 4.284524 16.176921 0 0 0 # O146 o* 255 87 3 -0.85600000 5.010348 7.757885 9.422891 0 0 0 # O147 o* 256 88 3 -0.85600000 5.010348 7.757885 16.180881 0 0 0 # O148 o* 257 89 3 -0.85600000 2.854568 19.784672 10.339890 0 0 0 # O149 o* 258 90 3 -0.85600000 2.854568 19.784672 17.097880 0 0 0 # O150 o* 259 91 3 -0.85600000 0.399244 16.311480 10.336889 0 0 0 # O151 o* 260 92 3 -0.85600000 0.399244 16.311480 17.094879 0 0 0 # O152 o* 261 93 3 -0.85600000 7.430619 4.284765 12.798555 0 0 0 # O153 o* 262 94 3 -0.85600000 0.134717 7.758173 12.801853 0 0 0 # O155 o* 263 95 3 -0.85600000 -2.020770 19.784576 13.719017 0 0 0 # O158 o* 264 96 3 -0.85600000 5.274825 16.311359 13.715924 0 0 0 # O160 o* 265 85 1 0.42800000 2.282880 3.765082 8.589983 0 0 0 # H161 hw 266 86 1 0.42800000 2.282880 3.765082 15.347973 0 0 0 # H162 hw 267 87 1 0.42800000 5.282563 8.277423 8.595842 0 0 0 # H163 hw 268 88 1 0.42800000 5.282563 8.277423 15.353832 0 0 0 # H164 hw 269 89 1 0.42800000 3.126540 20.303825 11.169014 0 0 0 # H165 hw 270 90 1 0.42800000 3.126540 20.303825 17.927004 0 0 0 # H166 hw 271 91 1 0.42800000 0.126787 15.792254 11.164047 0 0 0 # H167 hw 272 92 1 0.42800000 0.126787 15.792254 17.922037 0 0 0 # H168 hw 273 93 1 0.42800000 7.158589 3.765443 11.969471 0 0 0 # H169 hw 274 94 1 0.42800000 0.407205 8.277278 11.974573 0 0 0 # H171 hw 275 95 1 0.42800000 -1.749168 20.304162 14.548104 0 0 0 # H174 hw 276 96 1 0.42800000 5.002461 15.792158 14.543204 0 0 0 # H176 hw 277 93 1 0.42800000 7.240317 3.589062 13.517386 0 0 0 # H178 hw 278 94 1 0.42800000 0.321476 8.455248 13.521616 0 0 0 # H180 hw 279 95 1 0.42800000 -1.831161 20.480446 13.000274 0 0 0 # H181 hw 280 96 1 0.42800000 5.088045 15.614454 12.996044 0 0 0 # H183 hw 281 85 1 0.42800000 2.365046 3.589086 10.137948 0 0 0 # H185 hw 282 86 1 0.42800000 2.365046 3.589086 16.895938 0 0 0 # H186 hw 283 87 1 0.42800000 5.196888 8.454766 10.142955 0 0 0 # H187 hw 284 88 1 0.42800000 5.196888 8.454766 16.900945 0 0 0 # H188 hw 285 89 1 0.42800000 3.044643 20.480495 9.621056 0 0 0 # H189 hw 286 90 1 0.42800000 3.044643 20.480495 16.379046 0 0 0 # H190 hw 287 91 1 0.42800000 0.212467 15.614502 9.617069 0 0 0 # H191 hw 288 92 1 0.42800000 0.212467 15.614502 16.375059 0 0 0 # H192 hw Bonds 1 1 49 13 2 1 61 13 3 1 37 13 4 1 29 13 5 1 50 14 6 1 62 14 7 1 38 14 8 1 30 14 9 1 39 15 10 1 51 15 11 1 63 15 12 1 31 15 13 1 40 16 14 1 52 16 15 1 64 16 16 1 32 16 17 1 33 17 18 1 41 17 19 1 53 17 20 1 65 17 21 1 34 18 22 1 42 18 23 1 54 18 24 1 66 18 25 1 35 19 26 1 55 19 27 1 67 19 28 1 43 19 29 1 36 20 30 1 56 20 31 1 68 20 32 1 44 20 33 1 69 21 34 1 57 21 35 1 45 21 36 1 25 21 37 1 46 22 38 1 58 22 39 1 70 22 40 1 26 22 41 1 27 23 42 1 47 23 43 1 59 23 44 1 71 23 45 1 28 24 46 1 72 24 47 1 60 24 48 1 48 24 49 2 85 73 50 2 97 73 51 2 86 74 52 2 98 74 53 2 87 75 54 2 99 75 55 2 88 76 56 2 100 76 57 2 89 77 58 2 101 77 59 2 90 78 60 2 102 78 61 2 91 79 62 2 103 79 63 2 92 80 64 2 104 80 65 2 93 81 66 2 105 81 67 2 94 82 68 2 106 82 69 2 95 83 70 2 107 83 71 2 96 84 72 2 108 84 73 2 121 109 74 2 133 109 75 2 122 110 76 2 134 110 77 2 123 111 78 2 135 111 79 2 124 112 80 2 136 112 81 2 125 113 82 2 137 113 83 2 126 114 84 2 138 114 85 2 127 115 86 2 139 115 87 2 128 116 88 2 140 116 89 2 129 117 90 2 141 117 91 2 142 118 92 2 130 118 93 2 143 119 94 2 131 119 95 2 132 120 96 2 144 120 97 2 169 145 98 2 157 145 99 2 158 146 100 2 170 146 101 2 159 147 102 2 171 147 103 2 172 148 104 2 160 148 105 2 173 149 106 2 161 149 107 2 174 150 108 2 162 150 109 2 163 151 110 2 175 151 111 2 164 152 112 2 176 152 113 2 165 153 114 2 177 153 115 2 166 154 116 2 178 154 117 2 179 155 118 2 167 155 119 2 180 156 120 2 168 156 121 2 193 181 122 2 205 181 123 2 194 182 124 2 206 182 125 2 195 183 126 2 207 183 127 2 196 184 128 2 208 184 129 2 197 185 130 2 209 185 131 2 198 186 132 2 210 186 133 2 211 187 134 2 199 187 135 2 212 188 136 2 200 188 137 2 213 189 138 2 201 189 139 2 214 190 140 2 202 190 141 2 203 191 142 2 215 191 143 2 204 192 144 2 216 192 145 2 241 217 146 2 229 217 147 2 242 218 148 2 230 218 149 2 231 219 150 2 243 219 151 2 232 220 152 2 244 220 153 2 233 221 154 2 245 221 155 2 234 222 156 2 246 222 157 2 247 223 158 2 235 223 159 2 248 224 160 2 236 224 161 2 237 225 162 2 249 225 163 2 238 226 164 2 250 226 165 2 239 227 166 2 251 227 167 2 240 228 168 2 252 228 169 2 265 253 170 2 281 253 171 2 266 254 172 2 282 254 173 2 267 255 174 2 283 255 175 2 268 256 176 2 284 256 177 2 285 257 178 2 269 257 179 2 286 258 180 2 270 258 181 2 287 259 182 2 271 259 183 2 288 260 184 2 272 260 185 2 273 261 186 2 277 261 187 2 274 262 188 2 278 262 189 2 279 263 190 2 275 263 191 2 280 264 192 2 276 264 Angles 1 1 61 13 49 2 1 37 13 49 3 1 29 13 49 4 1 37 13 61 5 1 29 13 61 6 1 29 13 37 7 1 62 14 50 8 1 38 14 50 9 1 30 14 50 10 1 38 14 62 11 1 30 14 62 12 1 30 14 38 13 1 51 15 39 14 1 63 15 39 15 1 31 15 39 16 1 63 15 51 17 1 31 15 51 18 1 31 15 63 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 41 17 33 26 1 53 17 33 27 1 65 17 33 28 1 53 17 41 29 1 65 17 41 30 1 65 17 53 31 1 42 18 34 32 1 54 18 34 33 1 66 18 34 34 1 54 18 42 35 1 66 18 42 36 1 66 18 54 37 1 55 19 35 38 1 67 19 35 39 1 43 19 35 40 1 67 19 55 41 1 43 19 55 42 1 43 19 67 43 1 56 20 36 44 1 68 20 36 45 1 44 20 36 46 1 68 20 56 47 1 44 20 56 48 1 44 20 68 49 1 57 21 69 50 1 45 21 69 51 1 25 21 69 52 1 45 21 57 53 1 25 21 57 54 1 25 21 45 55 1 58 22 46 56 1 70 22 46 57 1 26 22 46 58 1 70 22 58 59 1 26 22 58 60 1 26 22 70 61 1 47 23 27 62 1 59 23 27 63 1 71 23 27 64 1 59 23 47 65 1 71 23 47 66 1 71 23 59 67 1 72 24 28 68 1 60 24 28 69 1 48 24 28 70 1 60 24 72 71 1 48 24 72 72 1 48 24 60 73 2 97 73 85 74 2 98 74 86 75 2 99 75 87 76 2 100 76 88 77 2 101 77 89 78 2 102 78 90 79 2 103 79 91 80 2 104 80 92 81 2 105 81 93 82 2 106 82 94 83 2 107 83 95 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 2 131 119 143 96 2 144 120 132 97 2 157 145 169 98 2 170 146 158 99 2 171 147 159 100 2 160 148 172 101 2 161 149 173 102 2 162 150 174 103 2 175 151 163 104 2 176 152 164 105 2 177 153 165 106 2 178 154 166 107 2 167 155 179 108 2 168 156 180 109 2 205 181 193 110 2 206 182 194 111 2 207 183 195 112 2 208 184 196 113 2 209 185 197 114 2 210 186 198 115 2 199 187 211 116 2 200 188 212 117 2 201 189 213 118 2 202 190 214 119 2 215 191 203 120 2 216 192 204 121 2 229 217 241 122 2 230 218 242 123 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 2 251 227 239 132 2 252 228 240 133 2 281 253 265 134 2 282 254 266 135 2 283 255 267 136 2 284 256 268 137 2 269 257 285 138 2 270 258 286 139 2 271 259 287 140 2 272 260 288 141 2 277 261 273 142 2 278 262 274 143 2 275 263 279 144 2 276 264 280 Impropers 1 1 49 13 61 37 2 1 49 13 61 29 3 1 49 13 37 29 4 1 61 13 37 29 5 1 50 14 62 38 6 1 50 14 62 30 7 1 50 14 38 30 8 1 62 14 38 30 9 1 39 15 51 63 10 1 39 15 51 31 11 1 39 15 63 31 12 1 51 15 63 31 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 33 17 41 53 18 1 33 17 41 65 19 1 33 17 53 65 20 1 41 17 53 65 21 1 34 18 42 54 22 1 34 18 42 66 23 1 34 18 54 66 24 1 42 18 54 66 25 1 35 19 55 67 26 1 35 19 55 43 27 1 35 19 67 43 28 1 55 19 67 43 29 1 36 20 56 68 30 1 36 20 56 44 31 1 36 20 68 44 32 1 56 20 68 44 33 1 69 21 57 45 34 1 69 21 57 25 35 1 69 21 45 25 36 1 57 21 45 25 37 1 46 22 58 70 38 1 46 22 58 26 39 1 46 22 70 26 40 1 58 22 70 26 41 1 27 23 47 59 42 1 27 23 47 71 43 1 27 23 59 71 44 1 47 23 59 71 45 1 28 24 72 60 46 1 28 24 72 48 47 1 28 24 60 48 48 1 72 24 60 48