#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 {0.00604843540364 0.999562743875 0.589935656545} Mg1 1 0.0 1 12 {} mg+ 2.0001000000000002 {0.00437217062775 0.49905612995 0.58644508015} Mg2 2 0.0 1 12 {} mg+ 2.0001000000000002 {0.500532374275 0.99950362601 0.43416537896} Mg3 3 0.0 1 12 {} mg+ 2.0001000000000002 {0.500632078249 0.999600943261 0.74118100101} Mg4 4 0.0 1 12 {} mg+ 2.0001000000000002 {0.500345026589 0.499962243821 0.434813327015} Mg5 5 0.0 1 12 {} mg+ 2.0001000000000002 {0.501111655894 0.500348199821 0.742254482551} Mg6 6 0.0 1 12 {} mg+ 2.0001000000000002 {0.97779683725 0.250408271118 0.571906344159} Mg7 7 0.0 1 12 {} mg+ 2.0001000000000002 {0.0158178930644 0.746425648116 0.604318673008} Mg8 8 0.0 1 12 {} mg+ 2.0001000000000002 {0.479066497011 0.256496105212 0.417341390967} Mg9 9 0.0 1 12 {} mg+ 2.0001000000000002 {0.478935374281 0.256674909729 0.72463792727} Mg10 10 0.0 1 12 {} mg+ 2.0001000000000002 {0.516914388722 0.746893220243 0.450432330634} Mg11 11 0.0 1 12 {} mg+ 2.0001000000000002 {0.517072542438 0.746931776585 0.757704263913} Mg12 12 0.0 1 16 {} s4o- 1.6388 {0.843877635543 0.133216739326 0.416476588688} S1 13 0.0 1 16 {} s4o- 1.6388 {0.844914430529 0.131637926236 0.739575996132} S2 14 0.0 1 16 {} s4o- 1.6388 {0.112192946497 0.371058143764 0.408698368257} S3 15 0.0 1 16 {} s4o- 1.6388 {0.114605671266 0.369486872565 0.732164631833} S4 16 0.0 1 16 {} s4o- 1.6388 {0.161204432524 0.86346565207 0.43720321551} S5 17 0.0 1 16 {} s4o- 1.6388 {0.162245274732 0.863178220869 0.760374157029} S6 18 0.0 1 16 {} s4o- 1.6388 {0.891912719569 0.627366673744 0.442751697185} S7 19 0.0 1 16 {} s4o- 1.6388 {0.895186872535 0.62560160125 0.766726913262} S8 20 0.0 1 16 {} s4o- 1.6388 {0.328902517658 0.135751341173 0.573262253264} S9 21 0.0 1 16 {} s4o- 1.6388 {0.62569185148 0.376614695644 0.573375657927} S10 22 0.0 1 16 {} s4o- 1.6388 {0.674131127953 0.86605031294 0.598995352021} S11 23 0.0 1 16 {} s4o- 1.6388 {0.377153986367 0.625771655666 0.605193511159} S12 24 0.0 1 8 {} o1S- -0.90969999999999995 {0.224016370784 0.142988692011 0.632394958886} O2 25 0.0 1 8 {} o1S- -0.90969999999999995 {0.730305839467 0.367310838649 0.631917476571} O4 26 0.0 1 8 {} o1S- -0.90969999999999995 {0.777549238272 0.858740582428 0.539388167837} O5 27 0.0 1 8 {} o1S- -0.90969999999999995 {0.270227259726 0.633114641124 0.546824032147} O7 28 0.0 1 8 {} o1S- -0.90969999999999995 {0.743804648328 0.142230446446 0.476713965144} O9 29 0.0 1 8 {} o1S- -0.90969999999999995 {0.732389134037 0.141081489257 0.795332838796} O10 30 0.0 1 8 {} o1S- -0.90969999999999995 {0.21133328864 0.365329912743 0.470161080707} O11 31 0.0 1 8 {} o1S- -0.90969999999999995 {0.226072058895 0.3628528783 0.789229852131} O12 32 0.0 1 8 {} o1S- -0.90969999999999995 {0.266991185519 0.856780290379 0.378091355946} O13 33 0.0 1 8 {} o1S- -0.90969999999999995 {0.259983163051 0.857616992915 0.698425682551} O14 34 0.0 1 8 {} o1S- -0.90969999999999995 {0.77656138798 0.634687587865 0.3873778331} O15 35 0.0 1 8 {} o1S- -0.90969999999999995 {0.792901329641 0.633232409494 0.706777229531} O16 36 0.0 1 8 {} o1S- -0.90969999999999995 {0.979185958541 0.187376483997 0.410051097189} O17 37 0.0 1 8 {} o1S- -0.90969999999999995 {0.980716149867 0.185915510988 0.737035595515} O18 38 0.0 1 8 {} o1S- -0.90969999999999995 {0.986235434324 0.313829313117 0.40142335208} O19 39 0.0 1 8 {} o1S- -0.90969999999999995 {0.985146963698 0.313023662488 0.728995036542} O20 40 0.0 1 8 {} o1S- -0.90969999999999995 {0.0248626423698 0.80936794982 0.439110712393} O21 41 0.0 1 8 {} o1S- -0.90969999999999995 {0.02833878938 0.808326200569 0.764911697021} O22 42 0.0 1 8 {} o1S- -0.90969999999999995 {0.0185192321157 0.684680928133 0.446848205651} O23 43 0.0 1 8 {} o1S- -0.90969999999999995 {0.0178817212474 0.683470442593 0.776355011322} O24 44 0.0 1 8 {} o1S- -0.90969999999999995 {0.462269309706 0.190700934303 0.569269174419} O25 45 0.0 1 8 {} o1S- -0.90969999999999995 {0.489787279677 0.322635291968 0.568474330325} O26 46 0.0 1 8 {} o1S- -0.90969999999999995 {0.537625375568 0.812235270568 0.602127422411} O27 47 0.0 1 8 {} o1S- -0.90969999999999995 {0.506638682929 0.681987748098 0.610417679883} O29 48 0.0 1 8 {} o1S- -0.90969999999999995 {0.910266221959 0.074831431822 0.425006354336} O30 49 0.0 1 8 {} o1S- -0.90969999999999995 {0.909690493266 0.0735017950851 0.752508423875} O31 50 0.0 1 8 {} o1S- -0.90969999999999995 {0.0334510548084 0.426643828556 0.415737610131} O32 51 0.0 1 8 {} o1S- -0.90969999999999995 {0.0410538905903 0.425817440805 0.743567603833} O33 52 0.0 1 8 {} o1S- -0.90969999999999995 {0.0965328424442 0.922373287367 0.430290543221} O34 53 0.0 1 8 {} o1S- -0.90969999999999995 {0.0940297557758 0.92151305934 0.756528947478} O35 54 0.0 1 8 {} o1S- -0.90969999999999995 {0.968713633646 0.572415210528 0.428015664641} O36 55 0.0 1 8 {} o1S- -0.90969999999999995 {0.978026438475 0.571642463418 0.755290714069} O37 56 0.0 1 8 {} o1S- -0.90969999999999995 {0.39749821098 0.0780067213053 0.58175423111} O38 57 0.0 1 8 {} o1S- -0.90969999999999995 {0.56080844565 0.435066958358 0.583541671506} O39 58 0.0 1 8 {} o1S- -0.90969999999999995 {0.610038713142 0.924965099268 0.592085729769} O40 59 0.0 1 8 {} o1S- -0.90969999999999995 {0.450813263614 0.569451748092 0.594461997305} O41 60 0.0 1 8 {} o1S- -0.90969999999999995 {0.742388314022 0.128467727236 0.354052618473} O42 61 0.0 1 8 {} o1S- -0.90969999999999995 {0.757014687214 0.126087411462 0.673545892886} O43 62 0.0 1 8 {} o1S- -0.90969999999999995 {0.21767334947 0.378425883243 0.347400457655} O44 63 0.0 1 8 {} o1S- -0.90969999999999995 {0.206093952442 0.37623338394 0.667004593111} O45 64 0.0 1 8 {} o1S- -0.90969999999999995 {0.256255161888 0.865327045069 0.50120322456} O46 65 0.0 1 8 {} o1S- -0.90969999999999995 {0.26649237638 0.86524096939 0.821736709849} O47 66 0.0 1 8 {} o1S- -0.90969999999999995 {0.80389605197 0.617714323358 0.508633171189} O48 67 0.0 1 8 {} o1S- -0.90969999999999995 {0.792028771787 0.61407427297 0.828549714662} O49 68 0.0 1 8 {} o1S- -0.90969999999999995 {0.231894149401 0.131295503642 0.509657276021} O50 69 0.0 1 8 {} o1S- -0.90969999999999995 {0.721969650398 0.381450123581 0.509592226079} O52 70 0.0 1 8 {} o1S- -0.90969999999999995 {0.771254168416 0.868264873644 0.662374946932} O55 71 0.0 1 8 {} o1S- -0.90969999999999995 {0.280815476481 0.618523029931 0.669020450091} O57 72 0.0 1 8 {} o* -0.85599999999999998 {0.0382801378393 0.0585768030123 0.653001400587} O59 73 0.0 1 8 {} o* -0.85599999999999998 {0.917215369176 0.450720531199 0.648622713126} O61 74 0.0 1 8 {} o* -0.85599999999999998 {0.974211414514 0.941000584275 0.528459705146} O62 75 0.0 1 8 {} o* -0.85599999999999998 {0.0932914303157 0.548214152043 0.523796233405} O64 76 0.0 1 8 {} o* -0.85599999999999998 {0.540527502808 0.0593837812543 0.492833154716} O66 77 0.0 1 8 {} o* -0.85599999999999998 {0.525932239368 0.0591399810548 0.805059638558} O67 78 0.0 1 8 {} o* -0.85599999999999998 {0.404332753599 0.447570503429 0.495823258314} O68 79 0.0 1 8 {} o* -0.85599999999999998 {0.415202296936 0.448122263017 0.807313446492} O69 80 0.0 1 8 {} o* -0.85599999999999998 {0.472554825913 0.939422102495 0.370302395347} O70 81 0.0 1 8 {} o* -0.85599999999999998 {0.462093509292 0.93942354589 0.681162990084} O71 82 0.0 1 8 {} o* -0.85599999999999998 {0.584840740218 0.550595854268 0.368726603886} O72 83 0.0 1 8 {} o* -0.85599999999999998 {0.599178793925 0.550764740053 0.682163991029} O73 84 0.0 1 1 {} hw 0.42799999999999999 {0.12089982694 0.0890970718031 0.64298810052} H2 85 0.0 1 1 {} hw 0.42799999999999999 {0.828119881258 0.423336359947 0.638310493904} H4 86 0.0 1 1 {} hw 0.42799999999999999 {0.88917465743 0.91095219955 0.536624146701} H5 87 0.0 1 1 {} hw 0.42799999999999999 {0.179969181714 0.576514907697 0.534904005768} H7 88 0.0 1 1 {} hw 0.42799999999999999 {0.621532703979 0.0913583336565 0.485745432666} H9 89 0.0 1 1 {} hw 0.42799999999999999 {0.609479833135 0.0891056031045 0.794335589302} H10 90 0.0 1 1 {} hw 0.42799999999999999 {0.320231280415 0.417282219383 0.487129185796} H11 91 0.0 1 1 {} hw 0.42799999999999999 {0.329278923933 0.419296584328 0.796467817763} H12 92 0.0 1 1 {} hw 0.42799999999999999 {0.389696750904 0.908733018412 0.379715865975} H13 93 0.0 1 1 {} hw 0.42799999999999999 {0.380468677636 0.907625837213 0.687844852876} H14 94 0.0 1 1 {} hw 0.42799999999999999 {0.672382967828 0.578080019527 0.380869705298} H15 95 0.0 1 1 {} hw 0.42799999999999999 {0.684261552298 0.580556839271 0.691129040724} H16 96 0.0 1 1 {} hw 0.42799999999999999 {0.981128994001 0.0710768643155 0.686883508007} H18 97 0.0 1 1 {} hw 0.42799999999999999 {0.966934183043 0.436006336165 0.68348473023} H20 98 0.0 1 1 {} hw 0.42799999999999999 {0.0340538670306 0.928409653542 0.495595343279} H21 99 0.0 1 1 {} hw 0.42799999999999999 {0.0429706234885 0.562557581078 0.488876332083} H23 100 0.0 1 1 {} hw 0.42799999999999999 {0.474443272711 0.0702172937309 0.524253188191} H25 101 0.0 1 1 {} hw 0.42799999999999999 {0.470764161889 0.0723424723332 0.839261961241} H26 102 0.0 1 1 {} hw 0.42799999999999999 {0.456009562313 0.437285671239 0.53249085536} H27 103 0.0 1 1 {} hw 0.42799999999999999 {0.462710874932 0.435589050444 0.84416028409} H28 104 0.0 1 1 {} hw 0.42799999999999999 {0.529912755488 0.927536602794 0.336055163515} H29 105 0.0 1 1 {} hw 0.42799999999999999 {0.52733315005 0.928852170033 0.649250219001} H30 106 0.0 1 1 {} hw 0.42799999999999999 {0.540425203522 0.564883005323 0.33203917502} H31 107 0.0 1 1 {} hw 0.42799999999999999 {0.548436937983 0.561651990508 0.645529646242} H32 108 0.0 1 8 {} o* -0.85599999999999998 {0.518879285865 0.0541416625798 0.36247882666} O74 109 0.0 1 8 {} o* -0.85599999999999998 {0.526895330316 0.0535673232739 0.672346879932} O75 110 0.0 1 8 {} o* -0.85599999999999998 {0.450578101741 0.44511926877 0.367152421998} O76 111 0.0 1 8 {} o* -0.85599999999999998 {0.436877095897 0.446268794053 0.681403879707} O77 112 0.0 1 8 {} o* -0.85599999999999998 {0.471513787896 0.944565712496 0.501988269594} O78 113 0.0 1 8 {} o* -0.85599999999999998 {0.481117965204 0.944097777847 0.812603943408} O79 114 0.0 1 8 {} o* -0.85599999999999998 {0.563027445677 0.553502920196 0.495756465864} O80 115 0.0 1 8 {} o* -0.85599999999999998 {0.549400209699 0.554962793342 0.810140123531} O81 116 0.0 1 8 {} o* -0.85599999999999998 {0.028621076464 0.0515105739592 0.522491819749} O82 117 0.0 1 8 {} o* -0.85599999999999998 {0.954126810033 0.445312663397 0.523048729108} O84 118 0.0 1 8 {} o* -0.85599999999999998 {0.982243491607 0.94551047365 0.657733746244} O87 119 0.0 1 8 {} o* -0.85599999999999998 {0.0556850878782 0.552458012923 0.648650490952} O89 120 0.0 1 1 {} hw 0.42799999999999999 {0.464822026775 0.0689047167322 0.328896365966} H33 121 0.0 1 1 {} hw 0.42799999999999999 {0.463950616524 0.0673823155882 0.641570122584} H34 122 0.0 1 1 {} hw 0.42799999999999999 {0.499675598852 0.436588497252 0.328879632646} H35 123 0.0 1 1 {} hw 0.42799999999999999 {0.504079444586 0.439329089614 0.648301396105} H36 124 0.0 1 1 {} hw 0.42799999999999999 {0.54069263553 0.93506325036 0.532894971193} H37 125 0.0 1 1 {} hw 0.42799999999999999 {0.540647194988 0.93290099921 0.846504450624} H38 126 0.0 1 1 {} hw 0.42799999999999999 {0.498225777055 0.562498818769 0.528835338524} H39 127 0.0 1 1 {} hw 0.42799999999999999 {0.504380240978 0.565270972439 0.848695656153} H40 128 0.0 1 1 {} hw 0.42799999999999999 {0.958562912375 0.0619796215193 0.492421309172} H41 129 0.0 1 1 {} hw 0.42799999999999999 {0.0090876296794 0.434626026874 0.48740840693} H43 130 0.0 1 1 {} hw 0.42799999999999999 {0.0455626699026 0.933423715286 0.689615164346} H46 131 0.0 1 1 {} hw 0.42799999999999999 {0.997562882422 0.562933176558 0.683421492582} H48 132 0.0 1 1 {} hw 0.42799999999999999 {0.610219527277 0.0811828525726 0.370604151336} H49 133 0.0 1 1 {} hw 0.42799999999999999 {0.616497244519 0.0821281255434 0.67790379317} H50 134 0.0 1 1 {} hw 0.42799999999999999 {0.360396096145 0.416801076823 0.372848791262} H51 135 0.0 1 1 {} hw 0.42799999999999999 {0.351033506573 0.415354251114 0.681528310299} H52 136 0.0 1 1 {} hw 0.42799999999999999 {0.387996365805 0.91294329468 0.49865176733} H53 137 0.0 1 1 {} hw 0.42799999999999999 {0.395117909272 0.913989882217 0.805937730417} H54 138 0.0 1 1 {} hw 0.42799999999999999 {0.652573601089 0.582718607481 0.495084253941} H55 139 0.0 1 1 {} hw 0.42799999999999999 {0.642227103191 0.581486343089 0.803160221663} H56 140 0.0 1 1 {} hw 0.42799999999999999 {0.11090135944 0.083473245232 0.527363630419} H57 141 0.0 1 1 {} hw 0.42799999999999999 {0.863160523068 0.417310916445 0.527899930611} H59 142 0.0 1 1 {} hw 0.42799999999999999 {0.896826913253 0.915195833842 0.651166573524} H62 143 0.0 1 1 {} hw 0.42799999999999999 {0.145717221091 0.581138027473 0.64453356585} H64 144 0.0 1 8 {} o* -0.85599999999999998 {0.801815979556 0.00920773500052 0.596034872055} O90 145 0.0 1 8 {} o* -0.85599999999999998 {0.189862604277 0.467974976876 0.604676389904} O91 146 0.0 1 8 {} o* -0.85599999999999998 {0.212790878155 0.991866744045 0.585150314645} O92 147 0.0 1 8 {} o* -0.85599999999999998 {0.817634834063 0.52777271353 0.570670765019} O93 148 0.0 1 8 {} o* -0.85599999999999998 {0.293580660226 0.00754834353543 0.438576870879} O94 149 0.0 1 8 {} o* -0.85599999999999998 {0.292850809054 0.00706954300434 0.745332589038} O95 150 0.0 1 8 {} o* -0.85599999999999998 {0.685581995615 0.46936570123 0.450503588291} O96 151 0.0 1 8 {} o* -0.85599999999999998 {0.685594644139 0.466986175519 0.759246646125} O97 152 0.0 1 8 {} o* -0.85599999999999998 {0.707682227804 0.990896507728 0.430912896483} O98 153 0.0 1 8 {} o* -0.85599999999999998 {0.707728998323 0.9909054185 0.737691082957} O99 154 0.0 1 8 {} o* -0.85599999999999998 {0.316452424053 0.533474607914 0.417393092731} O100 155 0.0 1 8 {} o* -0.85599999999999998 {0.316496676204 0.530757398212 0.726436869564} O101 156 0.0 1 1 {} hw 0.42799999999999999 {0.731141753253 0.0337532596538 0.606793456224} H65 157 0.0 1 1 {} hw 0.42799999999999999 {0.184022320256 0.434481640666 0.631475376577} H67 158 0.0 1 1 {} hw 0.42799999999999999 {0.288854772115 0.968508133847 0.579374894672} H68 159 0.0 1 1 {} hw 0.42799999999999999 {0.827309019405 0.561242653641 0.543632818368} H69 160 0.0 1 1 {} hw 0.42799999999999999 {0.221106793475 0.0322836457834 0.445471877231} H71 161 0.0 1 1 {} hw 0.42799999999999999 {0.221198091177 0.0321546343995 0.752189216995} H72 162 0.0 1 1 {} hw 0.42799999999999999 {0.676142265052 0.436817590186 0.478859878794} H73 163 0.0 1 1 {} hw 0.42799999999999999 {0.682210166921 0.433948266153 0.786584954215} H74 164 0.0 1 1 {} hw 0.42799999999999999 {0.777494156827 0.965065854852 0.424081388329} H75 165 0.0 1 1 {} hw 0.42799999999999999 {0.777456201666 0.965051186575 0.730814476162} H76 166 0.0 1 1 {} hw 0.42799999999999999 {0.32039775971 0.566477919065 0.389958535606} H77 167 0.0 1 1 {} hw 0.42799999999999999 {0.327451033896 0.563085731409 0.697732332758} H78 168 0.0 1 1 {} hw 0.42799999999999999 {0.749288752982 0.969815426892 0.592048386961} H79 169 0.0 1 1 {} hw 0.42799999999999999 {0.293582038869 0.484491726964 0.597163539686} H80 170 0.0 1 1 {} hw 0.42799999999999999 {0.259226871791 0.032211196081 0.584747755591} H81 171 0.0 1 1 {} hw 0.42799999999999999 {0.712990169854 0.513392061857 0.578809376504} H82 172 0.0 1 1 {} hw 0.42799999999999999 {0.242912537498 0.967692805692 0.438495078955} H83 173 0.0 1 1 {} hw 0.42799999999999999 {0.240766838112 0.967425624186 0.743854474908} H84 174 0.0 1 1 {} hw 0.42799999999999999 {0.790013047173 0.482893112511 0.441130202274} H85 175 0.0 1 1 {} hw 0.42799999999999999 {0.788292934261 0.482273182354 0.748348851482} H86 176 0.0 1 1 {} hw 0.42799999999999999 {0.762476411896 0.0299335604032 0.43534150843} H87 177 0.0 1 1 {} hw 0.42799999999999999 {0.762264548691 0.0301264765719 0.74026961124} H88 178 0.0 1 1 {} hw 0.42799999999999999 {0.213980335596 0.519312996715 0.429533507861} H89 179 0.0 1 1 {} hw 0.42799999999999999 {0.21205311648 0.518708724738 0.736790214514} H90 180 0.0 1 8 {} o* -0.85599999999999998 {0.868406367561 0.290136782392 0.625943698035} O103 181 0.0 1 8 {} o* -0.85599999999999998 {0.0745637917391 0.216320646871 0.633116702428} O105 182 0.0 1 8 {} o* -0.85599999999999998 {0.121584530356 0.705969261356 0.552491940472} O106 183 0.0 1 8 {} o* -0.85599999999999998 {0.916143193804 0.780812342423 0.541554089552} O108 184 0.0 1 8 {} o* -0.85599999999999998 {0.37022333077 0.292229642743 0.471358874736} O110 185 0.0 1 8 {} o* -0.85599999999999998 {0.389532895037 0.294191269387 0.789788117677} O111 186 0.0 1 8 {} o* -0.85599999999999998 {0.589894108855 0.218030077689 0.472715823702} O112 187 0.0 1 8 {} o* -0.85599999999999998 {0.576128718228 0.215527523938 0.788923403374} O113 188 0.0 1 8 {} o* -0.85599999999999998 {0.61264570901 0.704054670961 0.391519292205} O114 189 0.0 1 8 {} o* -0.85599999999999998 {0.630509618777 0.705543078012 0.709036840259} O115 190 0.0 1 8 {} o* -0.85599999999999998 {0.426879607397 0.783847995895 0.380896078629} O116 191 0.0 1 8 {} o* -0.85599999999999998 {0.412685084781 0.78133824377 0.697490128496} O117 192 0.0 1 1 {} hw 0.42799999999999999 {0.801779071244 0.317376516372 0.621119707545} H92 193 0.0 1 1 {} hw 0.42799999999999999 {0.152608019989 0.193629982991 0.630369092657} H94 194 0.0 1 1 {} hw 0.42799999999999999 {0.197080486212 0.682229210048 0.556279974179} H95 195 0.0 1 1 {} hw 0.42799999999999999 {0.845932091385 0.806900023527 0.544157783934} H97 196 0.0 1 1 {} hw 0.42799999999999999 {0.298043280023 0.317624754879 0.472000363646} H99 197 0.0 1 1 {} hw 0.42799999999999999 {0.310103187087 0.31524060011 0.781260017682} H100 198 0.0 1 1 {} hw 0.42799999999999999 {0.653076367612 0.189283128859 0.470837755098} H101 199 0.0 1 1 {} hw 0.42799999999999999 {0.645649071559 0.189972162837 0.780522308818} H102 200 0.0 1 1 {} hw 0.42799999999999999 {0.689145260205 0.681381482436 0.399202298821} H103 201 0.0 1 1 {} hw 0.42799999999999999 {0.701056021168 0.679502518797 0.709238118202} H104 202 0.0 1 1 {} hw 0.42799999999999999 {0.352576742235 0.807525858988 0.388649202731} H105 203 0.0 1 1 {} hw 0.42799999999999999 {0.344668640733 0.808385682623 0.697251878303} H106 204 0.0 1 1 {} hw 0.42799999999999999 {0.929170095649 0.30010194166 0.662949989939} H108 205 0.0 1 1 {} hw 0.42799999999999999 {0.0175552039066 0.205911056486 0.671043182901} H110 206 0.0 1 1 {} hw 0.42799999999999999 {0.0645816455719 0.695399079201 0.514603617164} H111 207 0.0 1 1 {} hw 0.42799999999999999 {0.975999763455 0.789477448302 0.504077537423} H113 208 0.0 1 1 {} hw 0.42799999999999999 {0.430584701826 0.298594672144 0.508925681195} H115 209 0.0 1 1 {} hw 0.42799999999999999 {0.436575127766 0.307288673048 0.829265791852} H116 210 0.0 1 1 {} hw 0.42799999999999999 {0.528026798954 0.21144049039 0.509807631626} H117 211 0.0 1 1 {} hw 0.42799999999999999 {0.523196099708 0.203855483924 0.827580992839} H118 212 0.0 1 1 {} hw 0.42799999999999999 {0.564407700327 0.692546403304 0.351834878008} H119 213 0.0 1 1 {} hw 0.42799999999999999 {0.570075500272 0.698861917713 0.671544442924} H120 214 0.0 1 1 {} hw 0.42799999999999999 {0.478514942256 0.795971630078 0.342071384246} H121 215 0.0 1 1 {} hw 0.42799999999999999 {0.473554337886 0.78700035402 0.660047605087} H122 216 0.0 1 8 {} o* -0.85599999999999998 {0.386627458745 0.299910382576 0.352208715565} O118 217 0.0 1 8 {} o* -0.85599999999999998 {0.373987875257 0.298535933926 0.667750336579} O119 218 0.0 1 8 {} o* -0.85599999999999998 {0.574823417447 0.223638848258 0.345009000872} O120 219 0.0 1 8 {} o* -0.85599999999999998 {0.591123662376 0.228078852679 0.660279975159} O121 220 0.0 1 8 {} o* -0.85599999999999998 {0.62293840829 0.71850532784 0.516973028074} O122 221 0.0 1 8 {} o* -0.85599999999999998 {0.60802765541 0.7148392609 0.832378024476} O123 222 0.0 1 8 {} o* -0.85599999999999998 {0.412877701583 0.789421913538 0.503272783008} O124 223 0.0 1 8 {} o* -0.85599999999999998 {0.42530102659 0.790895947617 0.819073394771} O125 224 0.0 1 8 {} o* -0.85599999999999998 {0.877007178899 0.278147378477 0.501239187278} O126 225 0.0 1 8 {} o* -0.85599999999999998 {0.0754439199264 0.206136204095 0.517891173629} O128 226 0.0 1 8 {} o* -0.85599999999999998 {0.115456882604 0.716523060158 0.673819604018} O131 227 0.0 1 8 {} o* -0.85599999999999998 {0.915245462441 0.789584204296 0.659535583057} O133 228 0.0 1 1 {} hw 0.42799999999999999 {0.438289959792 0.30764178919 0.312527960155} H123 229 0.0 1 1 {} hw 0.42799999999999999 {0.435313141841 0.30173306723 0.630419918644} H124 230 0.0 1 1 {} hw 0.42799999999999999 {0.51179401673 0.206843129864 0.31069737121} H125 231 0.0 1 1 {} hw 0.42799999999999999 {0.511024820945 0.21063723589 0.632749641202} H126 232 0.0 1 1 {} hw 0.42799999999999999 {0.544907087713 0.704921247445 0.547073614049} H127 233 0.0 1 1 {} hw 0.42799999999999999 {0.547376925847 0.700445521973 0.868308511655} H128 234 0.0 1 1 {} hw 0.42799999999999999 {0.466477167408 0.794704144208 0.542606706013} H129 235 0.0 1 1 {} hw 0.42799999999999999 {0.472902062661 0.801221703385 0.859159743208} H130 236 0.0 1 1 {} hw 0.42799999999999999 {0.950717973538 0.29398510909 0.470171400125} H131 237 0.0 1 1 {} hw 0.42799999999999999 {0.0231226184262 0.198443406155 0.478400575579} H133 238 0.0 1 1 {} hw 0.42799999999999999 {0.044388687667 0.702590825382 0.70660002893} H136 239 0.0 1 1 {} hw 0.42799999999999999 {0.969199851211 0.797014592462 0.698664930807} H138 240 0.0 1 1 {} hw 0.42799999999999999 {0.307963463811 0.322389072073 0.354780326624} H139 241 0.0 1 1 {} hw 0.42799999999999999 {0.300876170891 0.323336778667 0.66347144981} H140 242 0.0 1 1 {} hw 0.42799999999999999 {0.678291273552 0.224672433855 0.33396245692} H141 243 0.0 1 1 {} hw 0.42799999999999999 {0.685759129611 0.225194614405 0.641024664009} H142 244 0.0 1 1 {} hw 0.42799999999999999 {0.717094454666 0.71131863675 0.533228223395} H143 245 0.0 1 1 {} hw 0.42799999999999999 {0.710480892373 0.711214384936 0.840303740638} H144 246 0.0 1 1 {} hw 0.42799999999999999 {0.34348153777 0.815881756128 0.50144992672} H145 247 0.0 1 1 {} hw 0.42799999999999999 {0.351982185467 0.815001353063 0.811282419522} H146 248 0.0 1 1 {} hw 0.42799999999999999 {0.778557039223 0.280484106649 0.485574015423} H147 249 0.0 1 1 {} hw 0.42799999999999999 {0.148204065887 0.181155659806 0.52165660149} H149 250 0.0 1 1 {} hw 0.42799999999999999 {0.213106695827 0.709763824634 0.686093326953} H152 251 0.0 1 1 {} hw 0.42799999999999999 {0.84492216312 0.81555969423 0.655929962959} H154 252 0.0 1 8 {} o* -0.85599999999999998 {0.32562463328 0.186296965736 0.41547315272} O134 253 0.0 1 8 {} o* -0.85599999999999998 {0.327119827628 0.187339584054 0.730983469086} O135 254 0.0 1 8 {} o* -0.85599999999999998 {0.645385052996 0.322443785092 0.418332584453} O136 255 0.0 1 8 {} o* -0.85599999999999998 {0.646195947618 0.324393894101 0.733360700232} O137 256 0.0 1 8 {} o* -0.85599999999999998 {0.674675792198 0.81530723553 0.440990921018} O138 257 0.0 1 8 {} o* -0.85599999999999998 {0.675721664129 0.815646735432 0.757171174445} O139 258 0.0 1 8 {} o* -0.85599999999999998 {0.355682231296 0.677635528372 0.446165821713} O140 259 0.0 1 8 {} o* -0.85599999999999998 {0.355466121576 0.678445270754 0.760365252892} O141 260 0.0 1 8 {} o* -0.85599999999999998 {0.811874996535 0.185416722726 0.578972800101} O142 261 0.0 1 8 {} o* -0.85599999999999998 {0.128719747297 0.319540668737 0.57158754825} O143 262 0.0 1 8 {} o* -0.85599999999999998 {0.171023085664 0.813251835808 0.597984900045} O144 263 0.0 1 8 {} o* -0.85599999999999998 {0.856332750211 0.678349102602 0.602860341078} O145 264 0.0 1 1 {} hw 0.42799999999999999 {0.288654832654 0.165354882736 0.377905443484} H155 265 0.0 1 1 {} hw 0.42799999999999999 {0.301658121886 0.168708415919 0.690985546649} H156 266 0.0 1 1 {} hw 0.42799999999999999 {0.679055933045 0.346294331072 0.382281234891} H157 267 0.0 1 1 {} hw 0.42799999999999999 {0.674256113644 0.345050843094 0.694718366265} H158 268 0.0 1 1 {} hw 0.42799999999999999 {0.704995698069 0.834526458328 0.480231231364} H159 269 0.0 1 1 {} hw 0.42799999999999999 {0.71611866488 0.837296028096 0.793817566478} H160 270 0.0 1 1 {} hw 0.42799999999999999 {0.332333430141 0.658535949212 0.486051887746} H161 271 0.0 1 1 {} hw 0.42799999999999999 {0.32601872844 0.656617599986 0.798231414494} H162 272 0.0 1 1 {} hw 0.42799999999999999 {0.774407283065 0.162199440892 0.543039840788} H163 273 0.0 1 1 {} hw 0.42799999999999999 {0.155080290995 0.338111938715 0.531658735567} H165 274 0.0 1 1 {} hw 0.42799999999999999 {0.205167544013 0.83361487731 0.63614653605} H168 275 0.0 1 1 {} hw 0.42799999999999999 {0.830966388252 0.658431859843 0.642141031201} H170 276 0.0 1 1 {} hw 0.42799999999999999 {0.7910663542 0.162551068173 0.616656848728} H172 277 0.0 1 1 {} hw 0.42799999999999999 {0.16086843314 0.346653003587 0.605057040804} H173 278 0.0 1 1 {} hw 0.42799999999999999 {0.208370980896 0.836792170811 0.562277626565} H174 279 0.0 1 1 {} hw 0.42799999999999999 {0.83357062463 0.651283050117 0.568613834968} H175 280 0.0 1 1 {} hw 0.42799999999999999 {0.287838570916 0.163936224138 0.451961652902} H176 281 0.0 1 1 {} hw 0.42799999999999999 {0.283597835874 0.161927367355 0.764434374257} H177 282 0.0 1 1 {} hw 0.42799999999999999 {0.661866472819 0.345613981813 0.455981839113} H178 283 0.0 1 1 {} hw 0.42799999999999999 {0.671165388639 0.350368389443 0.768524207409} H179 284 0.0 1 1 {} hw 0.42799999999999999 {0.71521093265 0.839968322399 0.406467220442} H180 285 0.0 1 1 {} hw 0.42799999999999999 {0.7085779521 0.837615158891 0.719824859848} H181 286 0.0 1 1 {} hw 0.42799999999999999 {0.330511537903 0.649907307068 0.412578636383} H182 287 0.0 1 1 {} hw 0.42799999999999999 {0.336996337569 0.653064032489 0.724474308537} 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 {-1 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 {-1 0 0} 0 106 238 226 {0 0 0} 0 107 73 97 {0 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 {1 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 {-1 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 {0 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