#MD System 2.0 @Title magnesium sulfate hexahydrate (COD #2011043)_P1 (0 1 0) surface @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} FFAtomType string {{}} FFCharge double 0.0 Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 Spin double 0.0 WyckoffPosition int -1 @end @data 12 {} mg+ 2.0001000000000002 {0.00629291 0.000321089 0.590367} Mg1 1 0.0 1 12 {} mg+ 2.0001000000000002 {0.0088185 0.500783 0.585573} Mg2 2 0.0 1 12 {} mg+ 2.0001000000000002 {0.512978 0.00031 0.449928} Mg3 3 0.0 1 12 {} mg+ 2.0001000000000002 {0.478836 0.99841 0.73262} Mg4 4 0.0 1 12 {} mg+ 2.0001000000000002 {0.479576 0.49856 0.442986} Mg5 5 0.0 1 12 {} mg+ 2.0001000000000002 {0.516961 0.500578 0.726} Mg6 6 0.0 1 12 {} mg+ 2.0001000000000002 {0.993216 0.24915 0.588136} Mg7 7 0.0 1 12 {} mg+ 2.0001000000000002 {0.992732 0.748931 0.587838} Mg8 8 0.0 1 12 {} mg+ 2.0001000000000002 {0.498414 0.249766 0.43422} Mg9 9 0.0 1 12 {} mg+ 2.0001000000000002 {0.511829 0.254571 0.728134} Mg10 10 0.0 1 12 {} mg+ 2.0001000000000002 {0.511446 0.754178 0.447445} Mg11 11 0.0 1 12 {} mg+ 2.0001000000000002 {0.497056 0.749686 0.742088} Mg12 12 0.0 1 16 {} s4o- 1.6388 {0.827209 0.132117 0.448091} S1 13 0.0 1 16 {} s4o- 1.6388 {0.820923 0.118006 0.718391} S2 14 0.0 1 16 {} s4o- 1.6388 {0.169195 0.365106 0.44542} S3 15 0.0 1 16 {} s4o- 1.6388 {0.181812 0.373545 0.720938} S4 16 0.0 1 16 {} s4o- 1.6388 {0.179594 0.872751 0.454568} S5 17 0.0 1 16 {} s4o- 1.6388 {0.167763 0.865115 0.730378} S6 18 0.0 1 16 {} s4o- 1.6388 {0.822897 0.617446 0.457772} S7 19 0.0 1 16 {} s4o- 1.6388 {0.829366 0.632751 0.728398} S8 20 0.0 1 16 {} s4o- 1.6388 {0.328379 0.134246 0.58507} S9 21 0.0 1 16 {} s4o- 1.6388 {0.673439 0.37057 0.582669} S10 22 0.0 1 16 {} s4o- 1.6388 {0.671493 0.869793 0.593122} S11 23 0.0 1 16 {} s4o- 1.6388 {0.330153 0.63457 0.591078} S12 24 0.0 1 8 {} o1S- -0.90969999999999995 {0.244776 0.138767 0.63993} O2 25 0.0 1 8 {} o1S- -0.90969999999999995 {0.757715 0.366226 0.637724} O4 26 0.0 1 8 {} o1S- -0.90969999999999995 {0.755982 0.865506 0.538121} O5 27 0.0 1 8 {} o1S- -0.90969999999999995 {0.24672 0.638976 0.536139} O7 28 0.0 1 8 {} o1S- -0.90969999999999995 {0.747493 0.143102 0.502176} O9 29 0.0 1 8 {} o1S- -0.90969999999999995 {0.713169 0.128848 0.762418} O10 30 0.0 1 8 {} o1S- -0.90969999999999995 {0.254953 0.357924 0.499013} O11 31 0.0 1 8 {} o1S- -0.90969999999999995 {0.277966 0.365055 0.770664} O12 32 0.0 1 8 {} o1S- -0.90969999999999995 {0.275666 0.864464 0.40473} O13 33 0.0 1 8 {} o1S- -0.90969999999999995 {0.253665 0.85809 0.676771} O14 34 0.0 1 8 {} o1S- -0.90969999999999995 {0.714905 0.628712 0.414074} O15 35 0.0 1 8 {} o1S- -0.90969999999999995 {0.7496 0.643887 0.67438} O16 36 0.0 1 8 {} o1S- -0.90969999999999995 {0.962255 0.170127 0.444392} O17 37 0.0 1 8 {} o1S- -0.90969999999999995 {0.946887 0.160712 0.716934} O18 38 0.0 1 8 {} o1S- -0.90969999999999995 {0.0359011 0.32581 0.445853} O19 39 0.0 1 8 {} o1S- -0.90969999999999995 {0.0476865 0.334834 0.719416} O20 40 0.0 1 8 {} o1S- -0.90969999999999995 {0.04547 0.834026 0.456106} O21 41 0.0 1 8 {} o1S- -0.90969999999999995 {0.0345924 0.825771 0.729825} O22 42 0.0 1 8 {} o1S- -0.90969999999999995 {0.948951 0.660086 0.45949} O23 43 0.0 1 8 {} o1S- -0.90969999999999995 {0.964688 0.67064 0.732234} O24 44 0.0 1 8 {} o1S- -0.90969999999999995 {0.455061 0.176699 0.584499} O25 45 0.0 1 8 {} o1S- -0.90969999999999995 {0.545215 0.328914 0.583251} O26 46 0.0 1 8 {} o1S- -0.90969999999999995 {0.543377 0.82808 0.592584} O27 47 0.0 1 8 {} o1S- -0.90969999999999995 {0.456541 0.677152 0.591716} O29 48 0.0 1 8 {} o1S- -0.90969999999999995 {0.855639 0.0761718 0.455501} O30 49 0.0 1 8 {} o1S- -0.90969999999999995 {0.863175 0.0646615 0.728866} O31 50 0.0 1 8 {} o1S- -0.90969999999999995 {0.137769 0.420801 0.450004} O32 51 0.0 1 8 {} o1S- -0.90969999999999995 {0.151329 0.429568 0.721091} O33 52 0.0 1 8 {} o1S- -0.90969999999999995 {0.148933 0.928747 0.454625} O34 53 0.0 1 8 {} o1S- -0.90969999999999995 {0.136147 0.920794 0.725923} O35 54 0.0 1 8 {} o1S- -0.90969999999999995 {0.865193 0.56425 0.446568} O36 55 0.0 1 8 {} o1S- -0.90969999999999995 {0.857735 0.576834 0.720708} O37 56 0.0 1 8 {} o1S- -0.90969999999999995 {0.376603 0.080937 0.584712} O38 57 0.0 1 8 {} o1S- -0.90969999999999995 {0.62596 0.424035 0.581189} O39 58 0.0 1 8 {} o1S- -0.90969999999999995 {0.623848 0.923224 0.59441} O40 59 0.0 1 8 {} o1S- -0.90969999999999995 {0.378815 0.581349 0.59155} O41 60 0.0 1 8 {} o1S- -0.90969999999999995 {0.729081 0.134515 0.397217} O42 61 0.0 1 8 {} o1S- -0.90969999999999995 {0.751595 0.113051 0.659098} O43 62 0.0 1 8 {} o1S- -0.90969999999999995 {0.263755 0.361246 0.39366} O44 63 0.0 1 8 {} o1S- -0.90969999999999995 {0.264714 0.369115 0.665701} O45 64 0.0 1 8 {} o1S- -0.90969999999999995 {0.26277 0.868292 0.509715} O46 65 0.0 1 8 {} o1S- -0.90969999999999995 {0.262297 0.861168 0.782118} O47 66 0.0 1 8 {} o1S- -0.90969999999999995 {0.753938 0.611819 0.517186} O48 67 0.0 1 8 {} o1S- -0.90969999999999995 {0.731208 0.634908 0.779311} O49 68 0.0 1 8 {} o1S- -0.90969999999999995 {0.24164 0.138897 0.531089} O50 69 0.0 1 8 {} o1S- -0.90969999999999995 {0.758138 0.363759 0.528714} O52 70 0.0 1 8 {} o1S- -0.90969999999999995 {0.756193 0.863194 0.647143} O55 71 0.0 1 8 {} o1S- -0.90969999999999995 {0.243025 0.63917 0.644949} O57 72 0.0 1 8 {} o* -0.85599999999999998 {0.0623472 0.0539501 0.661915} O59 73 0.0 1 8 {} o* -0.85599999999999998 {0.95323 0.446086 0.656057} O61 74 0.0 1 8 {} o* -0.85599999999999998 {0.951928 0.945348 0.520078} O62 75 0.0 1 8 {} o* -0.85599999999999998 {0.0655776 0.554049 0.513673} O64 76 0.0 1 8 {} o* -0.85599999999999998 {0.548279 0.0637735 0.509815} O66 77 0.0 1 8 {} o* -0.85599999999999998 {0.522782 0.0627893 0.792412} O67 78 0.0 1 8 {} o* -0.85599999999999998 {0.449397 0.436619 0.50483} O68 79 0.0 1 8 {} o* -0.85599999999999998 {0.481053 0.433274 0.782708} O69 80 0.0 1 8 {} o* -0.85599999999999998 {0.475807 0.933884 0.39205} O70 81 0.0 1 8 {} o* -0.85599999999999998 {0.447782 0.936668 0.670541} O71 82 0.0 1 8 {} o* -0.85599999999999998 {0.523501 0.563302 0.383631} O72 83 0.0 1 8 {} o* -0.85599999999999998 {0.550687 0.564467 0.666673} O73 84 0.0 1 1 {} hw 0.42799999999999999 {0.123192 0.090305 0.660234} H2 85 0.0 1 1 {} hw 0.42799999999999999 {0.886327 0.41107 0.654167} H4 86 0.0 1 1 {} hw 0.42799999999999999 {0.884826 0.910395 0.521848} H5 87 0.0 1 1 {} hw 0.42799999999999999 {0.126019 0.590483 0.51555} H7 88 0.0 1 1 {} hw 0.42799999999999999 {0.624984 0.0960619 0.512332} H9 89 0.0 1 1 {} hw 0.42799999999999999 {0.608356 0.0917258 0.780721} H10 90 0.0 1 1 {} hw 0.42799999999999999 {0.374081 0.403674 0.507674} H11 91 0.0 1 1 {} hw 0.42799999999999999 {0.390496 0.405209 0.779804} H12 92 0.0 1 1 {} hw 0.42799999999999999 {0.386497 0.9052 0.395407} H13 93 0.0 1 1 {} hw 0.42799999999999999 {0.372345 0.903707 0.667982} H14 94 0.0 1 1 {} hw 0.42799999999999999 {0.609553 0.59194 0.395478} H15 95 0.0 1 1 {} hw 0.42799999999999999 {0.627194 0.596825 0.664233} H16 96 0.0 1 1 {} hw 0.42799999999999999 {0.991938 0.0615725 0.691783} H18 97 0.0 1 1 {} hw 0.42799999999999999 {0.0229551 0.435979 0.684688} H20 98 0.0 1 1 {} hw 0.42799999999999999 {0.0213771 0.935248 0.49131} H21 99 0.0 1 1 {} hw 0.42799999999999999 {0.99521232 0.561576 0.483793} H23 100 0.0 1 1 {} hw 0.42799999999999999 {0.485102 0.0742588 0.540784} H25 101 0.0 1 1 {} hw 0.42799999999999999 {0.490366 0.0835913 0.823435} H26 102 0.0 1 1 {} hw 0.42799999999999999 {0.513926 0.427544 0.535832} H27 103 0.0 1 1 {} hw 0.42799999999999999 {0.532682 0.411059 0.805381} H28 104 0.0 1 1 {} hw 0.42799999999999999 {0.525851 0.912997 0.366934} H29 105 0.0 1 1 {} hw 0.42799999999999999 {0.512188 0.927289 0.639647} H30 106 0.0 1 1 {} hw 0.42799999999999999 {0.490763 0.584624 0.353173} H31 107 0.0 1 1 {} hw 0.42799999999999999 {0.487607 0.574866 0.635632} H32 108 0.0 1 8 {} o* -0.85599999999999998 {0.567077 0.0536597 0.378947} O74 109 0.0 1 8 {} o* -0.85599999999999998 {0.527218 0.0533455 0.663308} O75 110 0.0 1 8 {} o* -0.85599999999999998 {0.425004 0.442825 0.373744} O76 111 0.0 1 8 {} o* -0.85599999999999998 {0.457383 0.447309 0.654923} O77 112 0.0 1 8 {} o* -0.85599999999999998 {0.455051 0.946445 0.520578} O78 113 0.0 1 8 {} o* -0.85599999999999998 {0.425433 0.942302 0.801558} O79 114 0.0 1 8 {} o* -0.85599999999999998 {0.527807 0.553281 0.512518} O80 115 0.0 1 8 {} o* -0.85599999999999998 {0.573126 0.552982 0.797623} O81 116 0.0 1 8 {} o* -0.85599999999999998 {0.035702 0.0622498 0.528137} O82 117 0.0 1 8 {} o* -0.85599999999999998 {0.972385 0.437255 0.525816} O84 118 0.0 1 8 {} o* -0.85599999999999998 {0.969689 0.937013 0.650433} O87 119 0.0 1 8 {} o* -0.85599999999999998 {0.0372927 0.562836 0.647627} O89 120 0.0 1 1 {} hw 0.42799999999999999 {0.55276 0.0605065 0.337823} H33 121 0.0 1 1 {} hw 0.42799999999999999 {0.470708 0.0669107 0.631772} H34 122 0.0 1 1 {} hw 0.42799999999999999 {0.436118 0.436065 0.332385} H35 123 0.0 1 1 {} hw 0.42799999999999999 {0.521333 0.435919 0.624659} H36 124 0.0 1 1 {} hw 0.42799999999999999 {0.518878 0.93494 0.550776} H37 125 0.0 1 1 {} hw 0.42799999999999999 {0.439466 0.93492 0.842564} H38 126 0.0 1 1 {} hw 0.42799999999999999 {0.471912 0.566914 0.544232} H39 127 0.0 1 1 {} hw 0.42799999999999999 {0.564402 0.558243 0.839424} H40 128 0.0 1 1 {} hw 0.42799999999999999 {0.96921 0.0709762 0.497082} H41 129 0.0 1 1 {} hw 0.42799999999999999 {0.0342823 0.427811 0.493074} H43 130 0.0 1 1 {} hw 0.42799999999999999 {0.0319442 0.927636 0.683077} H46 131 0.0 1 1 {} hw 0.42799999999999999 {0.971212 0.571652 0.678778} H48 132 0.0 1 1 {} hw 0.42799999999999999 {0.638795 0.0886296 0.386174} H49 133 0.0 1 1 {} hw 0.42799999999999999 {0.615363 0.0816075 0.658604} H50 134 0.0 1 1 {} hw 0.42799999999999999 {0.354339 0.407956 0.381745} H51 135 0.0 1 1 {} hw 0.42799999999999999 {0.383397 0.413588 0.65511} H52 136 0.0 1 1 {} hw 0.42799999999999999 {0.380969 0.912739 0.520272} H53 137 0.0 1 1 {} hw 0.42799999999999999 {0.353732 0.907662 0.793781} H54 138 0.0 1 1 {} hw 0.42799999999999999 {0.616608 0.581123 0.517413} H55 139 0.0 1 1 {} hw 0.42799999999999999 {0.642708 0.588504 0.790356} H56 140 0.0 1 1 {} hw 0.42799999999999999 {0.110174 0.0949379 0.523606} H57 141 0.0 1 1 {} hw 0.42799999999999999 {0.894437 0.405743 0.521437} H59 142 0.0 1 1 {} hw 0.42799999999999999 {0.892226 0.905307 0.65467} H62 143 0.0 1 1 {} hw 0.42799999999999999 {0.112281 0.59538 0.652238} H64 144 0.0 1 8 {} o* -0.85599999999999998 {0.797645 0.00838811 0.600074} O90 145 0.0 1 8 {} o* -0.85599999999999998 {0.219871 0.495751 0.595516} O91 146 0.0 1 8 {} o* -0.85599999999999998 {0.21751 0.995276 0.58096} O92 147 0.0 1 8 {} o* -0.85599999999999998 {0.80085 0.50939 0.575142} O93 148 0.0 1 8 {} o* -0.85599999999999998 {0.304315 0.0102479 0.442705} O94 149 0.0 1 8 {} o* -0.85599999999999998 {0.269886 0.00756526 0.726931} O95 150 0.0 1 8 {} o* -0.85599999999999998 {0.688787 0.487344 0.437165} O96 151 0.0 1 8 {} o* -0.85599999999999998 {0.724611 0.490275 0.717055} O97 152 0.0 1 8 {} o* -0.85599999999999998 {0.720734 0.989872 0.458067} O98 153 0.0 1 8 {} o* -0.85599999999999998 {0.688143 0.987275 0.737886} O99 154 0.0 1 8 {} o* -0.85599999999999998 {0.270706 0.507701 0.448939} O100 155 0.0 1 8 {} o* -0.85599999999999998 {0.308554 0.510441 0.734392} O101 156 0.0 1 1 {} hw 0.42799999999999999 {0.748753 0.0360625 0.615157} H65 157 0.0 1 1 {} hw 0.42799999999999999 {0.283433 0.472437 0.60835} H67 158 0.0 1 1 {} hw 0.42799999999999999 {0.281313 0.971854 0.568722} H68 159 0.0 1 1 {} hw 0.42799999999999999 {0.753925 0.537406 0.559357} H69 160 0.0 1 1 {} hw 0.42799999999999999 {0.236943 0.0341831 0.443698} H71 161 0.0 1 1 {} hw 0.42799999999999999 {0.198886 0.0265611 0.711514} H72 162 0.0 1 1 {} hw 0.42799999999999999 {0.748337 0.460522 0.439615} H73 163 0.0 1 1 {} hw 0.42799999999999999 {0.796775 0.472006 0.701539} H74 164 0.0 1 1 {} hw 0.42799999999999999 {0.792397 0.971232 0.473302} H75 165 0.0 1 1 {} hw 0.42799999999999999 {0.748243 0.960675 0.73497} H76 166 0.0 1 1 {} hw 0.42799999999999999 {0.19971 0.526563 0.46467} H77 167 0.0 1 1 {} hw 0.42799999999999999 {0.241709 0.534598 0.734699} H78 168 0.0 1 1 {} hw 0.42799999999999999 {0.717822 0.976889 0.598637} H79 169 0.0 1 1 {} hw 0.42799999999999999 {0.29107 0.530641 0.593705} H80 170 0.0 1 1 {} hw 0.42799999999999999 {0.288671 0.030179 0.582719} H81 171 0.0 1 1 {} hw 0.42799999999999999 {0.720193 0.4783 0.576483} H82 172 0.0 1 1 {} hw 0.42799999999999999 {0.231128 0.974534 0.446654} H83 173 0.0 1 1 {} hw 0.42799999999999999 {0.205385 0.969627 0.72825} H84 174 0.0 1 1 {} hw 0.42799999999999999 {0.769611 0.520476 0.439329} H85 175 0.0 1 1 {} hw 0.42799999999999999 {0.788867 0.528385 0.719901} H86 176 0.0 1 1 {} hw 0.42799999999999999 {0.785629 0.0278759 0.455667} H87 177 0.0 1 1 {} hw 0.42799999999999999 {0.768376 0.0206287 0.735862} H88 178 0.0 1 1 {} hw 0.42799999999999999 {0.206463 0.46971 0.447626} H89 179 0.0 1 1 {} hw 0.42799999999999999 {0.234636 0.475008 0.729781} H90 180 0.0 1 8 {} o* -0.85599999999999998 {0.89674 0.291759 0.649005} O103 181 0.0 1 8 {} o* -0.85599999999999998 {0.093459 0.208711 0.649485} O105 182 0.0 1 8 {} o* -0.85599999999999998 {0.0944419 0.708755 0.526754} O106 183 0.0 1 8 {} o* -0.85599999999999998 {0.895315 0.791108 0.526894} O108 184 0.0 1 8 {} o* -0.85599999999999998 {0.419491 0.294489 0.497275} O110 185 0.0 1 8 {} o* -0.85599999999999998 {0.401852 0.291816 0.794084} O111 186 0.0 1 8 {} o* -0.85599999999999998 {0.579745 0.205534 0.496894} O112 187 0.0 1 8 {} o* -0.85599999999999998 {0.629325 0.211789 0.784128} O113 188 0.0 1 8 {} o* -0.85599999999999998 {0.629861 0.711364 0.39173} O114 189 0.0 1 8 {} o* -0.85599999999999998 {0.580049 0.705779 0.679614} O115 190 0.0 1 8 {} o* -0.85599999999999998 {0.400765 0.791277 0.381603} O116 191 0.0 1 8 {} o* -0.85599999999999998 {0.417803 0.794227 0.67886} O117 192 0.0 1 1 {} hw 0.42799999999999999 {0.843226 0.321551 0.644222} H92 193 0.0 1 1 {} hw 0.42799999999999999 {0.153633 0.180902 0.645276} H94 194 0.0 1 1 {} hw 0.42799999999999999 {0.155361 0.681221 0.530986} H95 195 0.0 1 1 {} hw 0.42799999999999999 {0.841536 0.820831 0.531601} H97 196 0.0 1 1 {} hw 0.42799999999999999 {0.347755 0.318474 0.499595} H99 197 0.0 1 1 {} hw 0.42799999999999999 {0.349449 0.321795 0.781975} H100 198 0.0 1 1 {} hw 0.42799999999999999 {0.651933 0.181885 0.500263} H101 199 0.0 1 1 {} hw 0.42799999999999999 {0.659031 0.176349 0.772038} H102 200 0.0 1 1 {} hw 0.42799999999999999 {0.660111 0.676134 0.404137} H103 201 0.0 1 1 {} hw 0.42799999999999999 {0.653 0.682487 0.676263} H104 202 0.0 1 1 {} hw 0.42799999999999999 {0.348426 0.82125 0.39368} H105 203 0.0 1 1 {} hw 0.42799999999999999 {0.346302 0.818273 0.676407} H106 204 0.0 1 1 {} hw 0.42799999999999999 {0.963417 0.309948 0.682598} H108 205 0.0 1 1 {} hw 0.42799999999999999 {0.0277247 0.187952 0.682486} H110 206 0.0 1 1 {} hw 0.42799999999999999 {0.0290854 0.687693 0.493797} H111 207 0.0 1 1 {} hw 0.42799999999999999 {0.961558 0.809227 0.49314} H113 208 0.0 1 1 {} hw 0.42799999999999999 {0.468082 0.307138 0.535988} H115 209 0.0 1 1 {} hw 0.42799999999999999 {0.351752 0.283937 0.830701} H116 210 0.0 1 1 {} hw 0.42799999999999999 {0.531205 0.194494 0.536046} H117 211 0.0 1 1 {} hw 0.42799999999999999 {0.706895 0.221617 0.811065} H118 212 0.0 1 1 {} hw 0.42799999999999999 {0.707856 0.721354 0.36504} H119 213 0.0 1 1 {} hw 0.42799999999999999 {0.532217 0.694838 0.640296} H120 214 0.0 1 1 {} hw 0.42799999999999999 {0.350143 0.783196 0.345138} H121 215 0.0 1 1 {} hw 0.42799999999999999 {0.466237 0.806567 0.640036} H122 216 0.0 1 8 {} o* -0.85599999999999998 {0.390672 0.289233 0.371023} O118 217 0.0 1 8 {} o* -0.85599999999999998 {0.420742 0.300436 0.669971} O119 218 0.0 1 8 {} o* -0.85599999999999998 {0.607923 0.2087 0.372465} O120 219 0.0 1 8 {} o* -0.85599999999999998 {0.601023 0.220178 0.658731} O121 220 0.0 1 8 {} o* -0.85599999999999998 {0.601235 0.719907 0.516803} O122 221 0.0 1 8 {} o* -0.85599999999999998 {0.606671 0.708553 0.803829} O123 222 0.0 1 8 {} o* -0.85599999999999998 {0.41958 0.799783 0.505635} O124 223 0.0 1 8 {} o* -0.85599999999999998 {0.387923 0.788917 0.805018} O125 224 0.0 1 8 {} o* -0.85599999999999998 {0.896871 0.288636 0.524193} O126 225 0.0 1 8 {} o* -0.85599999999999998 {0.0852228 0.206941 0.526429} O128 226 0.0 1 8 {} o* -0.85599999999999998 {0.085633 0.707031 0.649528} O131 227 0.0 1 8 {} o* -0.85599999999999998 {0.895392 0.788165 0.651717} O133 228 0.0 1 1 {} hw 0.42799999999999999 {0.335593 0.280274 0.335801} H123 229 0.0 1 1 {} hw 0.42799999999999999 {0.46863 0.310896 0.630213} H124 230 0.0 1 1 {} hw 0.42799999999999999 {0.66757 0.217658 0.338525} H125 231 0.0 1 1 {} hw 0.42799999999999999 {0.537735 0.201853 0.62522} H126 232 0.0 1 1 {} hw 0.42799999999999999 {0.538489 0.70193 0.55067} H127 233 0.0 1 1 {} hw 0.42799999999999999 {0.664119 0.717032 0.838476} H128 234 0.0 1 1 {} hw 0.42799999999999999 {0.467033 0.810156 0.545496} H129 235 0.0 1 1 {} hw 0.42799999999999999 {0.330113 0.779225 0.839366} H130 236 0.0 1 1 {} hw 0.42799999999999999 {0.956831 0.303085 0.487539} H131 237 0.0 1 1 {} hw 0.42799999999999999 {0.0330281 0.192585 0.487856} H133 238 0.0 1 1 {} hw 0.42799999999999999 {0.0343398 0.692903 0.688352} H136 239 0.0 1 1 {} hw 0.42799999999999999 {0.955369 0.80279 0.68831} H138 240 0.0 1 1 {} hw 0.42799999999999999 {0.340873 0.320158 0.382743} H139 241 0.0 1 1 {} hw 0.42799999999999999 {0.353 0.325718 0.666894} H140 242 0.0 1 1 {} hw 0.42799999999999999 {0.653876 0.177167 0.385062} H141 243 0.0 1 1 {} hw 0.42799999999999999 {0.688344 0.214483 0.640513} H142 244 0.0 1 1 {} hw 0.42799999999999999 {0.688838 0.714385 0.534884} H143 245 0.0 1 1 {} hw 0.42799999999999999 {0.653798 0.677389 0.791195} H144 246 0.0 1 1 {} hw 0.42799999999999999 {0.351549 0.824947 0.508658} H145 247 0.0 1 1 {} hw 0.42799999999999999 {0.338823 0.820033 0.793256} H146 248 0.0 1 1 {} hw 0.42799999999999999 {0.840885 0.317903 0.525413} H147 249 0.0 1 1 {} hw 0.42799999999999999 {0.149433 0.180374 0.527586} H149 250 0.0 1 1 {} hw 0.42799999999999999 {0.150278 0.680638 0.648374} H152 251 0.0 1 1 {} hw 0.42799999999999999 {0.839078 0.817325 0.650488} H154 252 0.0 1 8 {} o* -0.85599999999999998 {0.310551 0.189937 0.437993} O134 253 0.0 1 8 {} o* -0.85599999999999998 {0.333443 0.192282 0.727099} O135 254 0.0 1 8 {} o* -0.85599999999999998 {0.68518 0.310412 0.436555} O136 255 0.0 1 8 {} o* -0.85599999999999998 {0.688164 0.319431 0.731712} O137 256 0.0 1 8 {} o* -0.85599999999999998 {0.687493 0.819041 0.443917} O138 257 0.0 1 8 {} o* -0.85599999999999998 {0.683309 0.810563 0.739724} O139 258 0.0 1 8 {} o* -0.85599999999999998 {0.333721 0.691577 0.448384} O140 259 0.0 1 8 {} o* -0.85599999999999998 {0.309543 0.689694 0.738269} O141 260 0.0 1 8 {} o* -0.85599999999999998 {0.818859 0.186604 0.593008} O142 261 0.0 1 8 {} o* -0.85599999999999998 {0.154781 0.314495 0.586101} O143 262 0.0 1 8 {} o* -0.85599999999999998 {0.153327 0.814535 0.589815} O144 263 0.0 1 8 {} o* -0.85599999999999998 {0.819105 0.686116 0.582821} O145 264 0.0 1 1 {} hw 0.42799999999999999 {0.212966 0.188321 0.426946} H155 265 0.0 1 1 {} hw 0.42799999999999999 {0.30666 0.167986 0.692002} H156 266 0.0 1 1 {} hw 0.42799999999999999 {0.782643 0.310874 0.42615} H157 267 0.0 1 1 {} hw 0.42799999999999999 {0.708295 0.341117 0.694367} H158 268 0.0 1 1 {} hw 0.42799999999999999 {0.707304 0.84065 0.481325} H159 269 0.0 1 1 {} hw 0.42799999999999999 {0.780718 0.811179 0.750302} H160 270 0.0 1 1 {} hw 0.42799999999999999 {0.307309 0.667701 0.483876} H161 271 0.0 1 1 {} hw 0.42799999999999999 {0.21173 0.687861 0.749141} H162 272 0.0 1 1 {} hw 0.42799999999999999 {0.787108 0.166433 0.555024} H163 273 0.0 1 1 {} hw 0.42799999999999999 {0.199723 0.334878 0.550504} H165 274 0.0 1 1 {} hw 0.42799999999999999 {0.198435 0.835071 0.62529} H168 275 0.0 1 1 {} hw 0.42799999999999999 {0.787842 0.666371 0.62111} H170 276 0.0 1 1 {} hw 0.42799999999999999 {0.790204 0.153971 0.6201} H172 277 0.0 1 1 {} hw 0.42799999999999999 {0.202983 0.339557 0.6174} H173 278 0.0 1 1 {} hw 0.42799999999999999 {0.20165 0.839329 0.558284} H174 279 0.0 1 1 {} hw 0.42799999999999999 {0.791229 0.653217 0.556142} H175 280 0.0 1 1 {} hw 0.42799999999999999 {0.290018 0.167197 0.474376} H176 281 0.0 1 1 {} hw 0.42799999999999999 {0.23758 0.192119 0.739393} H177 282 0.0 1 1 {} hw 0.42799999999999999 {0.706082 0.334168 0.472079} H178 283 0.0 1 1 {} hw 0.42799999999999999 {0.785513 0.322984 0.743657} H179 284 0.0 1 1 {} hw 0.42799999999999999 {0.784851 0.822929 0.431878} H180 285 0.0 1 1 {} hw 0.42799999999999999 {0.704304 0.834027 0.703981} H181 286 0.0 1 1 {} hw 0.42799999999999999 {0.237782 0.690707 0.43576} H182 287 0.0 1 1 {} hw 0.42799999999999999 {0.289663 0.667087 0.701731} H183 288 0.0 1 @end @Columns Cell Constraints string {a b c A B G} Origin int {{0 0 0}} Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}} PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} SpaceGroup string P1 SpaceGroupNumber int 1 ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}} ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}} @end @data {a b c A B G} {0 0 0} {9.89371 25.5783 23.1 90 90 100.511} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.89371 0 0} {-4.66610330703 25.1490936381 0} {0 0 23.1}} {{0.101074318936 0 0} {0.0187530898978 0.0397628643954 0} {0 0 0.04329004329}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 198 186 0 0 28 12 0 0 270 258 0 0 211 187 0 0 56 20 0 0 62 14 0 0 236 224 0 0 200 188 0 0 229 217 0 0 105 81 0 0 237 225 0 0 202 190 0 0 175 151 0 0 156 144 0 0 46 22 0 0 231 219 0 0 29 13 0 0 168 144 0 0 158 146 0 0 233 221 0 0 60 12 0 0 278 262 0 0 54 18 0 0 179 155 0 0 286 258 0 0 166 154 0 0 161 149 0 0 272 260 0 0 128 116 0 0 39 15 0 0 163 151 0 0 121 109 0 0 45 21 0 0 51 15 0 0 281 253 0 0 274 262 0 0 123 111 0 0 283 255 0 0 159 147 0 0 101 77 0 0 89 77 0 0 172 148 0 0 41 17 0 0 285 257 0 0 33 17 0 0 68 20 0 0 246 222 0 0 241 217 0 0 71 23 0 0 120 108 0 0 50 14 0 0 243 219 0 0 195 183 0 0 96 72 0 0 24 20 0 0 34 18 0 0 275 263 0 0 196 184 0 0 125 113 0 0 192 180 0 0 127 115 0 0 95 83 0 0 193 181 0 0 251 227 0 0 247 223 0 0 248 224 0 0 203 191 0 0 37 13 0 0 90 78 0 0 57 21 0 0 249 225 0 0 63 15 0 0 85 73 0 0 169 145 0 0 92 80 0 0 65 17 0 0 106 82 0 0 250 226 0 0 177 153 0 0 84 72 0 0 30 14 0 0 133 109 0 0 230 218 0 0 61 13 0 0 135 111 0 0 232 220 0 0 137 113 0 0 178 154 0 0 130 118 0 0 204 180 0 0 40 16 0 0 234 222 0 0 171 147 0 0 170 146 0 0 139 115 0 0 94 82 0 0 52 16 0 0 132 108 0 0 25 21 0 0 265 253 0 0 207 183 0 0 102 78 0 0 55 19 0 0 267 255 0 0 208 184 0 0 42 18 0 0 238 226 0 0 97 73 0 0 269 257 0 0 210 186 0 0 239 227 0 0 205 181 0 0 212 188 0 0 87 75 0 0 206 182 0 0 141 117 0 0 35 19 0 0 215 191 0 0 36 12 0 0 48 12 0 0 104 80 0 0 277 261 0 0 126 114 0 0 279 263 0 0 38 14 0 0 70 22 0 0 213 189 0 0 287 259 0 0 228 216 0 0 58 22 0 0 273 261 0 0 194 182 0 0 214 190 0 0 64 16 0 0 174 150 0 0 129 117 0 0 66 18 0 0 107 83 0 0 197 185 0 0 31 15 0 0 98 74 0 0 131 119 0 0 235 223 0 0 199 187 0 0 201 189 0 0 157 145 0 0 47 23 0 0 53 17 0 0 26 22 0 0 165 153 0 0 160 148 0 0 271 259 0 0 103 79 0 0 91 79 0 0 167 155 0 0 162 150 0 0 43 19 0 0 280 252 0 0 164 152 0 0 122 110 0 0 282 254 0 0 276 260 0 0 124 112 0 0 284 256 0 0 245 221 0 0 240 216 0 0 49 13 0 0 173 149 0 0 242 218 0 0 69 21 0 0 99 75 0 0 244 220 0 0 59 23 0 0 176 152 0 0 67 19 0 0 32 16 0 0 93 81 0 0 86 74 0 0 134 110 0 0 88 76 0 0 27 23 0 0 136 112 0 0 138 114 0 0 140 116 0 0 264 252 0 0 100 76 0 0 266 254 0 0 142 118 0 0 268 256 0 0 209 185 0 0 44 20 0 0 143 119 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 198 186 {0 0 0} 0 1 28 12 {0 0 0} 0 2 258 270 {0 0 0} 0 3 211 187 {0 0 0} 0 4 56 20 {0 0 0} 0 5 62 14 {0 0 0} 0 6 224 236 {0 0 0} 0 7 200 188 {0 0 0} 0 8 217 229 {0 0 0} 0 9 105 81 {0 0 0} 0 10 225 237 {0 0 0} 0 11 202 190 {0 0 0} 0 12 151 175 {0 0 0} 0 13 156 144 {0 0 0} 0 14 46 22 {0 0 0} 0 15 219 231 {0 0 0} 0 16 13 29 {0 0 0} 0 17 168 144 {0 1 0} 0 18 158 146 {0 0 0} 0 19 221 233 {0 0 0} 0 20 12 60 {0 0 0} 0 21 262 278 {0 0 0} 0 22 18 54 {0 0 0} 0 23 155 179 {0 0 0} 0 24 286 258 {0 0 0} 0 25 166 154 {0 0 0} 0 26 149 161 {0 0 0} 0 27 260 272 {0 0 0} 0 28 128 116 {1 0 0} 0 29 15 39 {0 0 0} 0 30 151 163 {0 0 0} 0 31 109 121 {0 0 0} 0 32 45 21 {0 0 0} 0 33 51 15 {0 0 0} 0 34 281 253 {0 0 0} 0 35 274 262 {0 0 0} 0 36 111 123 {0 0 0} 0 37 283 255 {0 0 0} 0 38 147 159 {0 0 0} 0 39 101 77 {0 0 0} 0 40 89 77 {0 0 0} 0 41 148 172 {0 -1 0} 0 42 41 17 {0 0 0} 0 43 285 257 {0 0 0} 0 44 33 17 {0 0 0} 0 45 68 20 {0 0 0} 0 46 246 222 {0 0 0} 0 47 217 241 {0 0 0} 0 48 23 71 {0 0 0} 0 49 108 120 {0 0 0} 0 50 14 50 {0 0 0} 0 51 219 243 {0 0 0} 0 52 183 195 {0 0 0} 0 53 96 72 {1 0 0} 0 54 20 24 {0 0 0} 0 55 18 34 {0 0 0} 0 56 275 263 {0 0 0} 0 57 184 196 {0 0 0} 0 58 113 125 {0 0 0} 0 59 180 192 {0 0 0} 0 60 115 127 {0 0 0} 0 61 95 83 {0 0 0} 0 62 181 193 {0 0 0} 0 63 251 227 {0 0 0} 0 64 223 247 {0 0 0} 0 65 248 224 {0 0 0} 0 66 191 203 {0 0 0} 0 67 37 13 {0 0 0} 0 68 78 90 {0 0 0} 0 69 57 21 {0 0 0} 0 70 249 225 {0 0 0} 0 71 63 15 {0 0 0} 0 72 73 85 {0 0 0} 0 73 169 145 {0 0 0} 0 74 80 92 {0 0 0} 0 75 17 65 {0 0 0} 0 76 106 82 {0 0 0} 0 77 226 250 {0 0 0} 0 78 177 153 {0 -1 0} 0 79 72 84 {0 0 0} 0 80 14 30 {0 0 0} 0 81 109 133 {0 0 0} 0 82 230 218 {0 0 0} 0 83 13 61 {0 0 0} 0 84 111 135 {0 0 0} 0 85 232 220 {0 0 0} 0 86 113 137 {0 0 0} 0 87 178 154 {0 0 0} 0 88 118 130 {1 0 0} 0 89 180 204 {0 0 0} 0 90 16 40 {0 0 0} 0 91 234 222 {0 0 0} 0 92 171 147 {0 0 0} 0 93 146 170 {0 1 0} 0 94 115 139 {0 0 0} 0 95 82 94 {0 0 0} 0 96 52 16 {0 0 0} 0 97 108 132 {0 0 0} 0 98 21 25 {0 0 0} 0 99 265 253 {0 0 0} 0 100 183 207 {0 0 0} 0 101 102 78 {0 0 0} 0 102 19 55 {0 0 0} 0 103 267 255 {0 0 0} 0 104 184 208 {0 0 0} 0 105 42 18 {0 0 0} 0 106 238 226 {0 0 0} 0 107 73 97 {1 0 0} 0 108 269 257 {0 0 0} 0 109 186 210 {0 0 0} 0 110 239 227 {0 0 0} 0 111 181 205 {0 0 0} 0 112 188 212 {0 0 0} 0 113 87 75 {0 0 0} 0 114 206 182 {0 0 0} 0 115 141 117 {0 0 0} 0 116 19 35 {0 0 0} 0 117 191 215 {0 0 0} 0 118 12 36 {0 0 0} 0 119 48 12 {0 0 0} 0 120 80 104 {0 0 0} 0 121 277 261 {0 0 0} 0 122 126 114 {0 0 0} 0 123 279 263 {0 0 0} 0 124 38 14 {0 0 0} 0 125 70 22 {0 0 0} 0 126 213 189 {0 0 0} 0 127 259 287 {0 0 0} 0 128 216 228 {0 0 0} 0 129 58 22 {0 0 0} 0 130 273 261 {0 0 0} 0 131 194 182 {0 0 0} 0 132 190 214 {0 0 0} 0 133 64 16 {0 0 0} 0 134 150 174 {0 0 0} 0 135 129 117 {-1 0 0} 0 136 18 66 {0 0 0} 0 137 107 83 {0 0 0} 0 138 197 185 {0 0 0} 0 139 15 31 {0 0 0} 0 140 74 98 {1 0 0} 0 141 131 119 {1 0 0} 0 142 223 235 {0 0 0} 0 143 199 187 {0 0 0} 0 144 201 189 {0 0 0} 0 145 157 145 {0 0 0} 0 146 47 23 {0 0 0} 0 147 53 17 {0 0 0} 0 148 22 26 {0 0 0} 0 149 165 153 {0 0 0} 0 150 148 160 {0 0 0} 0 151 259 271 {0 0 0} 0 152 103 79 {0 0 0} 0 153 91 79 {0 0 0} 0 154 167 155 {0 0 0} 0 155 150 162 {0 0 0} 0 156 43 19 {0 0 0} 0 157 280 252 {0 0 0} 0 158 152 164 {0 0 0} 0 159 110 122 {0 0 0} 0 160 282 254 {0 0 0} 0 161 260 276 {0 0 0} 0 162 112 124 {0 0 0} 0 163 284 256 {0 0 0} 0 164 245 221 {0 0 0} 0 165 216 240 {0 0 0} 0 166 49 13 {0 0 0} 0 167 173 149 {0 1 0} 0 168 218 242 {0 0 0} 0 169 69 21 {0 0 0} 0 170 99 75 {1 0 0} 0 171 220 244 {0 0 0} 0 172 59 23 {0 0 0} 0 173 176 152 {0 -1 0} 0 174 19 67 {0 0 0} 0 175 16 32 {0 0 0} 0 176 93 81 {0 0 0} 0 177 74 86 {0 0 0} 0 178 110 134 {0 0 0} 0 179 76 88 {0 0 0} 0 180 23 27 {0 0 0} 0 181 112 136 {0 0 0} 0 182 114 138 {0 0 0} 0 183 116 140 {0 0 0} 0 184 264 252 {0 0 0} 0 185 100 76 {0 0 0} 0 186 266 254 {0 0 0} 0 187 118 142 {0 0 0} 0 188 268 256 {0 0 0} 0 189 185 209 {0 0 0} 0 190 44 20 {0 0 0} 0 191 119 143 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end