#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 {0.0063088 0.00034 0.522508} Mg1 1 0.0 1 12 {} mg+ 2.0001000000000002 {0.00872239 0.500762 0.518269} Mg2 2 0.0 1 12 {} mg+ 2.0001000000000002 {0.512945 0.00032 0.398188} Mg3 3 0.0 1 12 {} mg+ 2.0001000000000002 {0.479317 0.998454 0.648354} Mg4 4 0.0 1 12 {} mg+ 2.0001000000000002 {0.479698 0.49864 0.392055} Mg5 5 0.0 1 12 {} mg+ 2.0001000000000002 {0.516542 0.500485 0.64258} Mg6 6 0.0 1 12 {} mg+ 2.0001000000000002 {0.9928 0.249256 0.520456} Mg7 7 0.0 1 12 {} mg+ 2.0001000000000002 {0.99323 0.748833 0.520315} Mg8 8 0.0 1 12 {} mg+ 2.0001000000000002 {0.497566 0.249729 0.384309} Mg9 9 0.0 1 12 {} mg+ 2.0001000000000002 {0.511085 0.254505 0.644492} Mg10 10 0.0 1 12 {} mg+ 2.0001000000000002 {0.512113 0.754219 0.396007} Mg11 11 0.0 1 12 {} mg+ 2.0001000000000002 {0.497815 0.749742 0.656779} Mg12 12 0.0 1 16 {} s4o- 1.6388 {0.826892 0.132199 0.396562} S1 13 0.0 1 16 {} s4o- 1.6388 {0.821106 0.118213 0.635932} S2 14 0.0 1 16 {} s4o- 1.6388 {0.168965 0.365289 0.394197} S3 15 0.0 1 16 {} s4o- 1.6388 {0.181314 0.373492 0.63807} S4 16 0.0 1 16 {} s4o- 1.6388 {0.179836 0.87269 0.402312} S5 17 0.0 1 16 {} s4o- 1.6388 {0.168346 0.865135 0.646411} S6 18 0.0 1 16 {} s4o- 1.6388 {0.823176 0.617463 0.405148} S7 19 0.0 1 16 {} s4o- 1.6388 {0.829299 0.632563 0.644642} S8 20 0.0 1 16 {} s4o- 1.6388 {0.328104 0.134278 0.517848} S9 21 0.0 1 16 {} s4o- 1.6388 {0.672952 0.370559 0.5157} S10 22 0.0 1 16 {} s4o- 1.6388 {0.671966 0.869723 0.524934} S11 23 0.0 1 16 {} s4o- 1.6388 {0.330447 0.634537 0.523146} S12 24 0.0 1 8 {} o1S- -0.90969999999999995 {0.244442 0.138784 0.566391} O2 25 0.0 1 8 {} o1S- -0.90969999999999995 {0.757202 0.366183 0.564424} O4 26 0.0 1 8 {} o1S- -0.90969999999999995 {0.756505 0.865446 0.476269} O5 27 0.0 1 8 {} o1S- -0.90969999999999995 {0.247027 0.638955 0.474525} O7 28 0.0 1 8 {} o1S- -0.90969999999999995 {0.747141 0.143141 0.444439} O9 29 0.0 1 8 {} o1S- -0.90969999999999995 {0.71341 0.12901 0.674948} O10 30 0.0 1 8 {} o1S- -0.90969999999999995 {0.254711 0.358085 0.441632} O11 31 0.0 1 8 {} o1S- -0.90969999999999995 {0.277414 0.364968 0.682084} O12 32 0.0 1 8 {} o1S- -0.90969999999999995 {0.275929 0.864422 0.358204} O13 33 0.0 1 8 {} o1S- -0.90969999999999995 {0.254201 0.858122 0.598955} O14 34 0.0 1 8 {} o1S- -0.90969999999999995 {0.715276 0.628769 0.366446} O15 35 0.0 1 8 {} o1S- -0.90969999999999995 {0.749533 0.643688 0.596829} O16 36 0.0 1 8 {} o1S- -0.90969999999999995 {0.96196 0.170201 0.393291} O17 37 0.0 1 8 {} o1S- -0.90969999999999995 {0.947127 0.16089 0.634666} O18 38 0.0 1 8 {} o1S- -0.90969999999999995 {0.035666 0.326 0.394594} O19 39 0.0 1 8 {} o1S- -0.90969999999999995 {0.0471512 0.334808 0.636701} O20 40 0.0 1 8 {} o1S- -0.90969999999999995 {0.045721 0.833959 0.403636} O21 41 0.0 1 8 {} o1S- -0.90969999999999995 {0.0351832 0.825786 0.645951} O22 42 0.0 1 8 {} o1S- -0.90969999999999995 {0.949287 0.66008 0.406675} O23 43 0.0 1 8 {} o1S- -0.90969999999999995 {0.964559 0.670463 0.64802} O24 44 0.0 1 8 {} o1S- -0.90969999999999995 {0.454674 0.176782 0.517338} O25 45 0.0 1 8 {} o1S- -0.90969999999999995 {0.544652 0.32894 0.51622} O26 46 0.0 1 8 {} o1S- -0.90969999999999995 {0.543924 0.827981 0.524458} O27 47 0.0 1 8 {} o1S- -0.90969999999999995 {0.45688 0.677094 0.523696} O29 48 0.0 1 8 {} o1S- -0.90969999999999995 {0.855368 0.076253 0.403096} O30 49 0.0 1 8 {} o1S- -0.90969999999999995 {0.863305 0.064841 0.645112} O31 50 0.0 1 8 {} o1S- -0.90969999999999995 {0.137565 0.420989 0.39826} O32 51 0.0 1 8 {} o1S- -0.90969999999999995 {0.150886 0.429527 0.638219} O33 52 0.0 1 8 {} o1S- -0.90969999999999995 {0.149112 0.92868 0.402362} O34 53 0.0 1 8 {} o1S- -0.90969999999999995 {0.136676 0.920811 0.642472} O35 54 0.0 1 8 {} o1S- -0.90969999999999995 {0.865381 0.564253 0.395241} O36 55 0.0 1 8 {} o1S- -0.90969999999999995 {0.857678 0.576643 0.637863} O37 56 0.0 1 8 {} o1S- -0.90969999999999995 {0.376511 0.0810023 0.517538} O38 57 0.0 1 8 {} o1S- -0.90969999999999995 {0.62564 0.424048 0.514407} O39 58 0.0 1 8 {} o1S- -0.90969999999999995 {0.624208 0.923135 0.526041} O40 59 0.0 1 8 {} o1S- -0.90969999999999995 {0.378999 0.581297 0.523553} O41 60 0.0 1 8 {} o1S- -0.90969999999999995 {0.728761 0.134608 0.351543} O42 61 0.0 1 8 {} o1S- -0.90969999999999995 {0.751643 0.113335 0.583484} O43 62 0.0 1 8 {} o1S- -0.90969999999999995 {0.263482 0.361409 0.348377} O44 63 0.0 1 8 {} o1S- -0.90969999999999995 {0.264239 0.369059 0.58919} O45 64 0.0 1 8 {} o1S- -0.90969999999999995 {0.262993 0.868235 0.451128} O46 65 0.0 1 8 {} o1S- -0.90969999999999995 {0.262937 0.861188 0.692191} O47 66 0.0 1 8 {} o1S- -0.90969999999999995 {0.754148 0.611863 0.457721} O48 67 0.0 1 8 {} o1S- -0.90969999999999995 {0.731189 0.634749 0.689704} O49 68 0.0 1 8 {} o1S- -0.90969999999999995 {0.241316 0.138885 0.470074} O50 69 0.0 1 8 {} o1S- -0.90969999999999995 {0.757598 0.36373 0.467929} O52 70 0.0 1 8 {} o1S- -0.90969999999999995 {0.756692 0.863185 0.572753} O55 71 0.0 1 8 {} o1S- -0.90969999999999995 {0.24338 0.639141 0.570838} O57 72 0.0 1 8 {} o* -0.85599999999999998 {0.0621882 0.0539921 0.585812} O59 73 0.0 1 8 {} o* -0.85599999999999998 {0.952953 0.445981 0.58057} O61 74 0.0 1 8 {} o* -0.85599999999999998 {0.95227 0.945346 0.460295} O62 75 0.0 1 8 {} o* -0.85599999999999998 {0.065536 0.554071 0.454695} O64 76 0.0 1 8 {} o* -0.85599999999999998 {0.548124 0.0637695 0.451237} O66 77 0.0 1 8 {} o* -0.85599999999999998 {0.523119 0.0627889 0.701303} O67 78 0.0 1 8 {} o* -0.85599999999999998 {0.449255 0.436725 0.446815} O68 79 0.0 1 8 {} o* -0.85599999999999998 {0.48052 0.433171 0.692764} O69 80 0.0 1 8 {} o* -0.85599999999999998 {0.475812 0.933935 0.346926} O70 81 0.0 1 8 {} o* -0.85599999999999998 {0.448193 0.93672 0.593376} O71 82 0.0 1 8 {} o* -0.85599999999999998 {0.523907 0.563357 0.339507} O72 83 0.0 1 8 {} o* -0.85599999999999998 {0.550493 0.564372 0.590089} O73 84 0.0 1 1 {} hw 0.42799999999999999 {0.123063 0.090346 0.584317} H2 85 0.0 1 1 {} hw 0.42799999999999999 {0.885974 0.410987 0.578918} H4 86 0.0 1 1 {} hw 0.42799999999999999 {0.885196 0.910381 0.461858} H5 87 0.0 1 1 {} hw 0.42799999999999999 {0.126061 0.590488 0.456314} H7 88 0.0 1 1 {} hw 0.42799999999999999 {0.624793 0.0960791 0.453431} H9 89 0.0 1 1 {} hw 0.42799999999999999 {0.608667 0.0917724 0.691053} H10 90 0.0 1 1 {} hw 0.42799999999999999 {0.373885 0.403794 0.449323} H11 91 0.0 1 1 {} hw 0.42799999999999999 {0.389943 0.405121 0.690167} H12 92 0.0 1 1 {} hw 0.42799999999999999 {0.386603 0.905203 0.349935} H13 93 0.0 1 1 {} hw 0.42799999999999999 {0.372766 0.903748 0.591152} H14 94 0.0 1 1 {} hw 0.42799999999999999 {0.609941 0.591995 0.350005} H15 95 0.0 1 1 {} hw 0.42799999999999999 {0.627081 0.596707 0.587908} H16 96 0.0 1 1 {} hw 0.42799999999999999 {0.991821 0.0616368 0.612255} H18 97 0.0 1 1 {} hw 0.42799999999999999 {0.0225676 0.435891 0.605969} H20 98 0.0 1 1 {} hw 0.42799999999999999 {0.0217414 0.935244 0.434837} H21 99 0.0 1 1 {} hw 0.42799999999999999 {0.99524147 0.561588 0.428211} H23 100 0.0 1 1 {} hw 0.42799999999999999 {0.484962 0.0742899 0.478634} H25 101 0.0 1 1 {} hw 0.42799999999999999 {0.490424 0.083542 0.728739} H26 102 0.0 1 1 {} hw 0.42799999999999999 {0.513728 0.427627 0.474264} H27 103 0.0 1 1 {} hw 0.42799999999999999 {0.532048 0.410955 0.712873} H28 104 0.0 1 1 {} hw 0.42799999999999999 {0.525864 0.913095 0.32465} H29 105 0.0 1 1 {} hw 0.42799999999999999 {0.51259 0.927278 0.566059} H30 106 0.0 1 1 {} hw 0.42799999999999999 {0.491373 0.584622 0.31246} H31 107 0.0 1 1 {} hw 0.42799999999999999 {0.487507 0.574767 0.562575} H32 108 0.0 1 8 {} o* -0.85599999999999998 {0.566898 0.0537192 0.335387} O74 109 0.0 1 8 {} o* -0.85599999999999998 {0.527657 0.0534096 0.587012} O75 110 0.0 1 8 {} o* -0.85599999999999998 {0.425131 0.442893 0.330798} O76 111 0.0 1 8 {} o* -0.85599999999999998 {0.456948 0.447239 0.579652} O77 112 0.0 1 8 {} o* -0.85599999999999998 {0.455284 0.946403 0.460706} O78 113 0.0 1 8 {} o* -0.85599999999999998 {0.42609 0.94231 0.709348} O79 114 0.0 1 8 {} o* -0.85599999999999998 {0.528013 0.553355 0.453586} O80 115 0.0 1 8 {} o* -0.85599999999999998 {0.572729 0.55291 0.705951} O81 116 0.0 1 8 {} o* -0.85599999999999998 {0.0354553 0.0622718 0.467435} O82 117 0.0 1 8 {} o* -0.85599999999999998 {0.971942 0.43729 0.465315} O84 118 0.0 1 8 {} o* -0.85599999999999998 {0.969996 0.937034 0.575701} O87 119 0.0 1 8 {} o* -0.85599999999999998 {0.037504 0.562752 0.573263} O89 120 0.0 1 1 {} hw 0.42799999999999999 {0.552619 0.0605439 0.298984} H33 121 0.0 1 1 {} hw 0.42799999999999999 {0.471038 0.0670111 0.559167} H34 122 0.0 1 1 {} hw 0.42799999999999999 {0.43666 0.436048 0.294237} H35 123 0.0 1 1 {} hw 0.42799999999999999 {0.52093 0.435867 0.55287} H36 124 0.0 1 1 {} hw 0.42799999999999999 {0.51914 0.934866 0.487397} H37 125 0.0 1 1 {} hw 0.42799999999999999 {0.440265 0.934916 0.74563} H38 126 0.0 1 1 {} hw 0.42799999999999999 {0.47214 0.566954 0.481682} H39 127 0.0 1 1 {} hw 0.42799999999999999 {0.563675 0.558264 0.742921} H40 128 0.0 1 1 {} hw 0.42799999999999999 {0.96901 0.0710332 0.439957} H41 129 0.0 1 1 {} hw 0.42799999999999999 {0.0339143 0.427922 0.436327} H43 130 0.0 1 1 {} hw 0.42799999999999999 {0.0323278 0.927661 0.604561} H46 131 0.0 1 1 {} hw 0.42799999999999999 {0.971347 0.571512 0.600829} H48 132 0.0 1 1 {} hw 0.42799999999999999 {0.638555 0.0887056 0.341778} H49 133 0.0 1 1 {} hw 0.42799999999999999 {0.615674 0.0817631 0.582938} H50 134 0.0 1 1 {} hw 0.42799999999999999 {0.354254 0.408071 0.337851} H51 135 0.0 1 1 {} hw 0.42799999999999999 {0.382964 0.413519 0.579811} H52 136 0.0 1 1 {} hw 0.42799999999999999 {0.381167 0.912708 0.460439} H53 137 0.0 1 1 {} hw 0.42799999999999999 {0.354365 0.907667 0.702482} H54 138 0.0 1 1 {} hw 0.42799999999999999 {0.616833 0.581192 0.457934} H55 139 0.0 1 1 {} hw 0.42799999999999999 {0.642497 0.588378 0.699517} H56 140 0.0 1 1 {} hw 0.42799999999999999 {0.10996 0.0949619 0.463454} H57 141 0.0 1 1 {} hw 0.42799999999999999 {0.89407 0.405759 0.46142} H59 142 0.0 1 1 {} hw 0.42799999999999999 {0.892598 0.905299 0.57944} H62 143 0.0 1 1 {} hw 0.42799999999999999 {0.112435 0.595301 0.577358} H64 144 0.0 1 8 {} o* -0.85599999999999998 {0.797555 0.00825441 0.531054} O90 145 0.0 1 8 {} o* -0.85599999999999998 {0.219805 0.495701 0.526985} O91 146 0.0 1 8 {} o* -0.85599999999999998 {0.217577 0.995334 0.51421} O92 147 0.0 1 8 {} o* -0.85599999999999998 {0.800737 0.50942 0.509112} O93 148 0.0 1 8 {} o* -0.85599999999999998 {0.304251 0.0102283 0.391828} O94 149 0.0 1 8 {} o* -0.85599999999999998 {0.27034 0.00759025 0.643348} O95 150 0.0 1 8 {} o* -0.85599999999999998 {0.688883 0.487345 0.387039} O96 151 0.0 1 8 {} o* -0.85599999999999998 {0.724179 0.490134 0.634653} O97 152 0.0 1 8 {} o* -0.85599999999999998 {0.720731 0.989927 0.405342} O98 153 0.0 1 8 {} o* -0.85599999999999998 {0.688654 0.987356 0.652989} O99 154 0.0 1 8 {} o* -0.85599999999999998 {0.270843 0.507843 0.397317} O100 155 0.0 1 8 {} o* -0.85599999999999998 {0.308143 0.510382 0.649973} O101 156 0.0 1 1 {} hw 0.42799999999999999 {0.748215 0.0358209 0.54432} H65 157 0.0 1 1 {} hw 0.42799999999999999 {0.283341 0.472349 0.538274} H67 158 0.0 1 1 {} hw 0.42799999999999999 {0.281437 0.971896 0.50348} H68 159 0.0 1 1 {} hw 0.42799999999999999 {0.753856 0.537453 0.495155} H69 160 0.0 1 1 {} hw 0.42799999999999999 {0.236779 0.0341249 0.39267} H71 161 0.0 1 1 {} hw 0.42799999999999999 {0.19928 0.0265947 0.62977} H72 162 0.0 1 1 {} hw 0.42799999999999999 {0.748353 0.460513 0.389468} H73 163 0.0 1 1 {} hw 0.42799999999999999 {0.796211 0.471835 0.620866} H74 164 0.0 1 1 {} hw 0.42799999999999999 {0.792499 0.971301 0.418748} H75 165 0.0 1 1 {} hw 0.42799999999999999 {0.748931 0.960816 0.650435} H76 166 0.0 1 1 {} hw 0.42799999999999999 {0.199963 0.526736 0.411274} H77 167 0.0 1 1 {} hw 0.42799999999999999 {0.241299 0.534542 0.650178} H78 168 0.0 1 1 {} hw 0.42799999999999999 {0.717943 0.976655 0.529743} H79 169 0.0 1 1 {} hw 0.42799999999999999 {0.291062 0.530574 0.52541} H80 170 0.0 1 1 {} hw 0.42799999999999999 {0.288704 0.030244 0.51577} H81 171 0.0 1 1 {} hw 0.42799999999999999 {0.720018 0.478355 0.510288} H82 172 0.0 1 1 {} hw 0.42799999999999999 {0.231134 0.974489 0.395325} H83 173 0.0 1 1 {} hw 0.42799999999999999 {0.205855 0.969644 0.644515} H84 174 0.0 1 1 {} hw 0.42799999999999999 {0.76974 0.52047 0.388893} H85 175 0.0 1 1 {} hw 0.42799999999999999 {0.78855 0.528216 0.637163} H86 176 0.0 1 1 {} hw 0.42799999999999999 {0.785542 0.0279594 0.40324} H87 177 0.0 1 1 {} hw 0.42799999999999999 {0.768759 0.0207662 0.651224} H88 178 0.0 1 1 {} hw 0.42799999999999999 {0.206479 0.469881 0.396154} H89 179 0.0 1 1 {} hw 0.42799999999999999 {0.234226 0.474948 0.645894} H90 180 0.0 1 8 {} o* -0.85599999999999998 {0.89625 0.291793 0.574345} O103 181 0.0 1 8 {} o* -0.85599999999999998 {0.0931575 0.208819 0.57474} O105 182 0.0 1 8 {} o* -0.85599999999999998 {0.0948623 0.708688 0.466224} O106 183 0.0 1 8 {} o* -0.85599999999999998 {0.895835 0.791039 0.466387} O108 184 0.0 1 8 {} o* -0.85599999999999998 {0.418794 0.294456 0.44016} O110 185 0.0 1 8 {} o* -0.85599999999999998 {0.401071 0.291716 0.702854} O111 186 0.0 1 8 {} o* -0.85599999999999998 {0.579163 0.205518 0.439739} O112 187 0.0 1 8 {} o* -0.85599999999999998 {0.628339 0.21172 0.69416} O113 188 0.0 1 8 {} o* -0.85599999999999998 {0.630673 0.71148 0.346709} O114 189 0.0 1 8 {} o* -0.85599999999999998 {0.580604 0.705812 0.601425} O115 190 0.0 1 8 {} o* -0.85599999999999998 {0.401408 0.791317 0.337734} O116 191 0.0 1 8 {} o* -0.85599999999999998 {0.418446 0.794291 0.600866} O117 192 0.0 1 1 {} hw 0.42799999999999999 {0.842687 0.321581 0.570155} H92 193 0.0 1 1 {} hw 0.42799999999999999 {0.153362 0.181023 0.571036} H94 194 0.0 1 1 {} hw 0.42799999999999999 {0.155751 0.681134 0.469947} H95 195 0.0 1 1 {} hw 0.42799999999999999 {0.842039 0.820757 0.470541} H97 196 0.0 1 1 {} hw 0.42799999999999999 {0.347237 0.318527 0.442167} H99 197 0.0 1 1 {} hw 0.42799999999999999 {0.348725 0.32172 0.692127} H100 198 0.0 1 1 {} hw 0.42799999999999999 {0.651428 0.181913 0.442735} H101 199 0.0 1 1 {} hw 0.42799999999999999 {0.658667 0.176422 0.683396} H102 200 0.0 1 1 {} hw 0.42799999999999999 {0.660729 0.676187 0.357639} H103 201 0.0 1 1 {} hw 0.42799999999999999 {0.653348 0.682421 0.598481} H104 202 0.0 1 1 {} hw 0.42799999999999999 {0.348903 0.821229 0.34844} H105 203 0.0 1 1 {} hw 0.42799999999999999 {0.34694 0.818321 0.598666} H106 204 0.0 1 1 {} hw 0.42799999999999999 {0.962902 0.309967 0.604096} H108 205 0.0 1 1 {} hw 0.42799999999999999 {0.0276693 0.188131 0.604035} H110 206 0.0 1 1 {} hw 0.42799999999999999 {0.029525 0.687648 0.43704} H111 207 0.0 1 1 {} hw 0.42799999999999999 {0.961959 0.809127 0.436478} H113 208 0.0 1 1 {} hw 0.42799999999999999 {0.467455 0.307124 0.474408} H115 209 0.0 1 1 {} hw 0.42799999999999999 {0.350731 0.283769 0.735208} H116 210 0.0 1 1 {} hw 0.42799999999999999 {0.530705 0.194521 0.474419} H117 211 0.0 1 1 {} hw 0.42799999999999999 {0.70512 0.221462 0.718355} H118 212 0.0 1 1 {} hw 0.42799999999999999 {0.709019 0.721543 0.323253} H119 213 0.0 1 1 {} hw 0.42799999999999999 {0.532637 0.694843 0.566652} H120 214 0.0 1 1 {} hw 0.42799999999999999 {0.351074 0.783305 0.305392} H121 215 0.0 1 1 {} hw 0.42799999999999999 {0.466839 0.806564 0.566471} H122 216 0.0 1 8 {} o* -0.85599999999999998 {0.389566 0.289157 0.328435} O118 217 0.0 1 8 {} o* -0.85599999999999998 {0.420108 0.300358 0.592959} O119 218 0.0 1 8 {} o* -0.85599999999999998 {0.606739 0.20859 0.329604} O120 219 0.0 1 8 {} o* -0.85599999999999998 {0.600537 0.220149 0.58311} O121 220 0.0 1 8 {} o* -0.85599999999999998 {0.601723 0.719924 0.457433} O122 221 0.0 1 8 {} o* -0.85599999999999998 {0.607397 0.708567 0.71139} O123 222 0.0 1 8 {} o* -0.85599999999999998 {0.420138 0.799825 0.447475} O124 223 0.0 1 8 {} o* -0.85599999999999998 {0.388926 0.789026 0.712501} O125 224 0.0 1 8 {} o* -0.85599999999999998 {0.896438 0.288697 0.463848} O126 225 0.0 1 8 {} o* -0.85599999999999998 {0.084968 0.207032 0.465873} O128 226 0.0 1 8 {} o* -0.85599999999999998 {0.0859429 0.706907 0.574942} O131 227 0.0 1 8 {} o* -0.85599999999999998 {0.895991 0.78814 0.576826} O133 228 0.0 1 1 {} hw 0.42799999999999999 {0.33366 0.27998 0.29749} H123 229 0.0 1 1 {} hw 0.42799999999999999 {0.468058 0.310858 0.557795} H124 230 0.0 1 1 {} hw 0.42799999999999999 {0.665351 0.217307 0.299262} H125 231 0.0 1 1 {} hw 0.42799999999999999 {0.537334 0.20187 0.553404} H126 232 0.0 1 1 {} hw 0.42799999999999999 {0.538933 0.70192 0.487378} H127 233 0.0 1 1 {} hw 0.42799999999999999 {0.665279 0.717103 0.741943} H128 234 0.0 1 1 {} hw 0.42799999999999999 {0.467532 0.810137 0.482774} H129 235 0.0 1 1 {} hw 0.42799999999999999 {0.33172 0.779518 0.743081} H130 236 0.0 1 1 {} hw 0.42799999999999999 {0.956454 0.303219 0.431445} H131 237 0.0 1 1 {} hw 0.42799999999999999 {0.0327224 0.192662 0.431746} H133 238 0.0 1 1 {} hw 0.42799999999999999 {0.034487 0.692723 0.609255} H136 239 0.0 1 1 {} hw 0.42799999999999999 {0.955974 0.802778 0.6092} H138 240 0.0 1 1 {} hw 0.42799999999999999 {0.340214 0.320228 0.338747} H139 241 0.0 1 1 {} hw 0.42799999999999999 {0.352381 0.325656 0.590245} H140 242 0.0 1 1 {} hw 0.42799999999999999 {0.653189 0.177203 0.340788} H141 243 0.0 1 1 {} hw 0.42799999999999999 {0.687906 0.214523 0.566994} H142 244 0.0 1 1 {} hw 0.42799999999999999 {0.689305 0.714371 0.473434} H143 245 0.0 1 1 {} hw 0.42799999999999999 {0.654156 0.677289 0.700232} H144 246 0.0 1 1 {} hw 0.42799999999999999 {0.352007 0.824942 0.450187} H145 247 0.0 1 1 {} hw 0.42799999999999999 {0.339631 0.820073 0.702057} H146 248 0.0 1 1 {} hw 0.42799999999999999 {0.840409 0.317953 0.464957} H147 249 0.0 1 1 {} hw 0.42799999999999999 {0.149102 0.180444 0.466931} H149 250 0.0 1 1 {} hw 0.42799999999999999 {0.150562 0.680502 0.573914} H152 251 0.0 1 1 {} hw 0.42799999999999999 {0.839647 0.817284 0.575726} H154 252 0.0 1 8 {} o* -0.85599999999999998 {0.309795 0.189852 0.387638} O134 253 0.0 1 8 {} o* -0.85599999999999998 {0.332721 0.192184 0.643598} O135 254 0.0 1 8 {} o* -0.85599999999999998 {0.684322 0.310339 0.386356} O136 255 0.0 1 8 {} o* -0.85599999999999998 {0.687462 0.31935 0.647617} O137 256 0.0 1 8 {} o* -0.85599999999999998 {0.688199 0.81908 0.392884} O138 257 0.0 1 8 {} o* -0.85599999999999998 {0.684116 0.810602 0.65471} O139 258 0.0 1 8 {} o* -0.85599999999999998 {0.334434 0.691587 0.396873} O140 259 0.0 1 8 {} o* -0.85599999999999998 {0.310292 0.689785 0.65339} O141 260 0.0 1 8 {} o* -0.85599999999999998 {0.81855 0.186691 0.524806} O142 261 0.0 1 8 {} o* -0.85599999999999998 {0.154281 0.314618 0.51865} O143 262 0.0 1 8 {} o* -0.85599999999999998 {0.153927 0.814421 0.522047} O144 263 0.0 1 8 {} o* -0.85599999999999998 {0.819539 0.686056 0.515889} O145 264 0.0 1 1 {} hw 0.42799999999999999 {0.212168 0.188205 0.377903} H155 265 0.0 1 1 {} hw 0.42799999999999999 {0.305971 0.16794 0.612493} H156 266 0.0 1 1 {} hw 0.42799999999999999 {0.781747 0.310794 0.3771} H157 267 0.0 1 1 {} hw 0.42799999999999999 {0.707627 0.341035 0.614569} H158 268 0.0 1 1 {} hw 0.42799999999999999 {0.70802 0.840649 0.426027} H159 269 0.0 1 1 {} hw 0.42799999999999999 {0.781556 0.811248 0.66407} H160 270 0.0 1 1 {} hw 0.42799999999999999 {0.307964 0.667719 0.428272} H161 271 0.0 1 1 {} hw 0.42799999999999999 {0.212516 0.687983 0.663045} H162 272 0.0 1 1 {} hw 0.42799999999999999 {0.786752 0.16648 0.49122} H163 273 0.0 1 1 {} hw 0.42799999999999999 {0.199312 0.335021 0.487173} H165 274 0.0 1 1 {} hw 0.42799999999999999 {0.198993 0.835003 0.553422} H168 275 0.0 1 1 {} hw 0.42799999999999999 {0.788096 0.666259 0.549732} H170 276 0.0 1 1 {} hw 0.42799999999999999 {0.790024 0.154102 0.548855} H172 277 0.0 1 1 {} hw 0.42799999999999999 {0.202534 0.339628 0.546387} H173 278 0.0 1 1 {} hw 0.42799999999999999 {0.202075 0.839226 0.494114} H174 279 0.0 1 1 {} hw 0.42799999999999999 {0.791613 0.653196 0.492225} H175 280 0.0 1 1 {} hw 0.42799999999999999 {0.289411 0.167134 0.419861} H176 281 0.0 1 1 {} hw 0.42799999999999999 {0.236853 0.191874 0.654567} H177 282 0.0 1 1 {} hw 0.42799999999999999 {0.705319 0.33409 0.417787} H178 283 0.0 1 1 {} hw 0.42799999999999999 {0.784821 0.322844 0.658167} H179 284 0.0 1 1 {} hw 0.42799999999999999 {0.785555 0.823014 0.382212} H180 285 0.0 1 1 {} hw 0.42799999999999999 {0.705057 0.834062 0.623064} H181 286 0.0 1 1 {} hw 0.42799999999999999 {0.238533 0.69071 0.385668} H182 287 0.0 1 1 {} hw 0.42799999999999999 {0.290307 0.667147 0.621083} 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 26.1 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 26.1}} {{0.101074318936 0 0} {0.0187530898978 0.0397628643954 0} {0 0 0.0383141762452}} @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