#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 {0.00599590066899 0.999542173759 0.597687544617} Mg1 1 0.0 1 12 {} mg+ 2.0001000000000002 {0.00442694325092 0.499157990436 0.594494284906} Mg2 2 0.0 1 12 {} mg+ 2.0001000000000002 {0.500559766348 0.999543198287 0.440003798695} Mg3 3 0.0 1 12 {} mg+ 2.0001000000000002 {0.500489480008 0.500062649276 0.440716564216} Mg4 4 0.0 1 12 {} mg+ 2.0001000000000002 {0.977967360171 0.250278779849 0.579775380097} Mg5 5 0.0 1 12 {} mg+ 2.0001000000000002 {0.0160604764646 0.746479661122 0.612296282548} Mg6 6 0.0 1 12 {} mg+ 2.0001000000000002 {0.478902547648 0.256564894697 0.423087409084} Mg7 7 0.0 1 12 {} mg+ 2.0001000000000002 {0.517000166749 0.74692159893 0.456505608052} Mg9 8 0.0 1 16 {} s4o- 1.6388 {0.842479085572 0.133079897545 0.423092438506} S1 9 0.0 1 16 {} s4o- 1.6388 {0.113641273098 0.371024109345 0.415062633734} S2 10 0.0 1 16 {} s4o- 1.6388 {0.162570209816 0.863378359879 0.444188046216} S4 11 0.0 1 16 {} s4o- 1.6388 {0.891047540213 0.62722325642 0.449653549388} S5 12 0.0 1 16 {} s4o- 1.6388 {0.338634065123 0.137912874597 0.588567168643} S6 13 0.0 1 16 {} s4o- 1.6388 {0.614053555074 0.375118667713 0.588543264977} S7 14 0.0 1 16 {} s4o- 1.6388 {0.664714593439 0.864430201826 0.613378609438} S8 15 0.0 1 16 {} s4o- 1.6388 {0.391482588183 0.626004292003 0.620877491271} S9 16 0.0 1 8 {} o1S- -0.90969999999999995 {0.232638918764 0.144499901384 0.648375414498} O2 17 0.0 1 8 {} o1S- -0.90969999999999995 {0.727047837702 0.366436660336 0.645068219555} O4 18 0.0 1 8 {} o1S- -0.90969999999999995 {0.762696017096 0.857796213778 0.55095676936} O5 19 0.0 1 8 {} o1S- -0.90969999999999995 {0.289696523612 0.633211917709 0.559831421445} O6 20 0.0 1 8 {} o1S- -0.90969999999999995 {0.742176041536 0.14247236346 0.483952553319} O7 21 0.0 1 8 {} o1S- -0.90969999999999995 {0.213273729447 0.365161966133 0.47715115926} O8 22 0.0 1 8 {} o1S- -0.90969999999999995 {0.268187842647 0.856946371935 0.384191224277} O9 23 0.0 1 8 {} o1S- -0.90969999999999995 {0.776006985326 0.634331041123 0.393392042863} O11 24 0.0 1 8 {} o1S- -0.90969999999999995 {0.978074403512 0.187088855433 0.41641203191} O13 25 0.0 1 8 {} o1S- -0.90969999999999995 {0.987759128038 0.313790648401 0.407644790074} O14 26 0.0 1 8 {} o1S- -0.90969999999999995 {0.0258311485237 0.809445958935 0.445681492454} O16 27 0.0 1 8 {} o1S- -0.90969999999999995 {0.0170920602174 0.684684393815 0.453863772991} O17 28 0.0 1 8 {} o1S- -0.90969999999999995 {0.472774944964 0.192758197044 0.585899779439} O18 29 0.0 1 8 {} o1S- -0.90969999999999995 {0.481474336074 0.319727980459 0.585301532267} O19 30 0.0 1 8 {} o1S- -0.90969999999999995 {0.529718247727 0.810039305937 0.6184715451} O20 31 0.0 1 8 {} o1S- -0.90969999999999995 {0.515428043669 0.683614972954 0.629835627616} O22 32 0.0 1 8 {} o1S- -0.90969999999999995 {0.908435579317 0.0746572636915 0.432171870567} O23 33 0.0 1 8 {} o1S- -0.90969999999999995 {0.0348312331908 0.426552669113 0.422546177942} O24 34 0.0 1 8 {} o1S- -0.90969999999999995 {0.0985164941648 0.922454295675 0.437714920686} O25 35 0.0 1 8 {} o1S- -0.90969999999999995 {0.968537158039 0.572418505829 0.434892879118} O26 36 0.0 1 8 {} o1S- -0.90969999999999995 {0.406348098045 0.0797802795594 0.596426266405} O27 37 0.0 1 8 {} o1S- -0.90969999999999995 {0.545006094583 0.432210676367 0.602110681989} O28 38 0.0 1 8 {} o1S- -0.90969999999999995 {0.598048580873 0.923043202267 0.608424117921} O29 39 0.0 1 8 {} o1S- -0.90969999999999995 {0.472758530669 0.571471700751 0.610383445289} O30 40 0.0 1 8 {} o1S- -0.90969999999999995 {0.741421917329 0.128153172502 0.359724603869} O31 41 0.0 1 8 {} o1S- -0.90969999999999995 {0.218603292359 0.378586055195 0.352813930533} O33 42 0.0 1 8 {} o1S- -0.90969999999999995 {0.25751620926 0.864640527205 0.509021222136} O35 43 0.0 1 8 {} o1S- -0.90969999999999995 {0.802609990785 0.617506291205 0.516308064289} O36 44 0.0 1 8 {} o1S- -0.90969999999999995 {0.243020281495 0.134643482058 0.523714897887} O37 45 0.0 1 8 {} o1S- -0.90969999999999995 {0.702630535444 0.382060544 0.521839216236} O38 46 0.0 1 8 {} o1S- -0.90969999999999995 {0.768213987538 0.866818582281 0.675793394926} O40 47 0.0 1 8 {} o1S- -0.90969999999999995 {0.288163367107 0.615735630219 0.68354850168} O42 48 0.0 1 8 {} o* -0.85599999999999998 {0.0386619120442 0.0600919202378 0.662723720663} O44 49 0.0 1 8 {} o* -0.85599999999999998 {0.922375878597 0.448378865054 0.66173703676} O46 50 0.0 1 8 {} o* -0.85599999999999998 {0.968887343466 0.938607141662 0.535587458709} O47 51 0.0 1 8 {} o* -0.85599999999999998 {0.0986227462389 0.550729589953 0.530965636286} O48 52 0.0 1 8 {} o* -0.85599999999999998 {0.53759142781 0.0601763039975 0.500982367316} O49 53 0.0 1 8 {} o* -0.85599999999999998 {0.407212652351 0.446895590032 0.504454021317} O50 54 0.0 1 8 {} o* -0.85599999999999998 {0.471390406291 0.938961182882 0.375332433415} O51 55 0.0 1 8 {} o* -0.85599999999999998 {0.586086401601 0.551071673391 0.373782476317} O53 56 0.0 1 1 {} hw 0.42799999999999999 {0.119292259076 0.091223148024 0.652067531669} H2 57 0.0 1 1 {} hw 0.42799999999999999 {0.834477373797 0.421055733607 0.649736939259} H4 58 0.0 1 1 {} hw 0.42799999999999999 {0.88569646057 0.907459166103 0.54229083896} H5 59 0.0 1 1 {} hw 0.42799999999999999 {0.181315154771 0.581043833984 0.541448073775} H6 60 0.0 1 1 {} hw 0.42799999999999999 {0.619129680725 0.0917909735687 0.493372950663} H7 61 0.0 1 1 {} hw 0.42799999999999999 {0.32364427441 0.416495803521 0.495402893125} H8 62 0.0 1 1 {} hw 0.42799999999999999 {0.38869336141 0.908172252673 0.38444984724} H9 63 0.0 1 1 {} hw 0.42799999999999999 {0.6730698465 0.578861055188 0.385804975208} H11 64 0.0 1 1 {} hw 0.42799999999999999 {0.982635593247 0.0716153457596 0.698008436058} H14 65 0.0 1 1 {} hw 0.42799999999999999 {0.968527709098 0.433836958816 0.698228708588} H16 66 0.0 1 1 {} hw 0.42799999999999999 {0.0315189198937 0.928165910779 0.502146628611} H17 67 0.0 1 1 {} hw 0.42799999999999999 {0.0446347898565 0.562695573242 0.495394777313} H18 68 0.0 1 1 {} hw 0.42799999999999999 {0.473489312488 0.0710064161425 0.533614318769} H19 69 0.0 1 1 {} hw 0.42799999999999999 {0.460129158592 0.436438012059 0.541159416653} H20 70 0.0 1 1 {} hw 0.42799999999999999 {0.529467906347 0.927538555535 0.340681521218} H21 71 0.0 1 1 {} hw 0.42799999999999999 {0.540705509976 0.564831852446 0.336619952698} H23 72 0.0 1 8 {} o* -0.85599999999999998 {0.519903919526 0.0545089334835 0.367318981128} O55 73 0.0 1 8 {} o* -0.85599999999999998 {0.449683272903 0.444804610111 0.372018260914} O57 74 0.0 1 8 {} o* -0.85599999999999998 {0.473931998097 0.943642225829 0.510211828899} O59 75 0.0 1 8 {} o* -0.85599999999999998 {0.560448095996 0.554385262707 0.50428147117} O60 76 0.0 1 8 {} o* -0.85599999999999998 {0.0326420665434 0.0536445532726 0.529246809343} O61 77 0.0 1 8 {} o* -0.85599999999999998 {0.948149221847 0.443156179601 0.529751110486} O62 78 0.0 1 8 {} o* -0.85599999999999998 {0.984885726145 0.943373532285 0.669256911529} O64 79 0.0 1 8 {} o* -0.85599999999999998 {0.0511926096112 0.555344840219 0.663089301759} O66 80 0.0 1 1 {} hw 0.42799999999999999 {0.465020931376 0.0688452261654 0.333364563643} H25 81 0.0 1 1 {} hw 0.42799999999999999 {0.499533778163 0.436632599086 0.333360035016} H27 82 0.0 1 1 {} hw 0.42799999999999999 {0.540596518297 0.934114568848 0.542587016761} H29 83 0.0 1 1 {} hw 0.42799999999999999 {0.499368567055 0.563223024208 0.539153449963} H30 84 0.0 1 1 {} hw 0.42799999999999999 {0.960481656834 0.0621599667466 0.498728131451} H31 85 0.0 1 1 {} hw 0.42799999999999999 {0.00677856005666 0.434534631342 0.493941470955} H32 86 0.0 1 1 {} hw 0.42799999999999999 {0.0429811960592 0.931864254463 0.703860205566} H34 87 0.0 1 1 {} hw 0.42799999999999999 {0.00487273087038 0.564887509633 0.702098430571} H36 88 0.0 1 1 {} hw 0.42799999999999999 {0.611192923623 0.0815866311231 0.375117416458} H37 89 0.0 1 1 {} hw 0.42799999999999999 {0.359353691703 0.416576003972 0.377344804668} H39 90 0.0 1 1 {} hw 0.42799999999999999 {0.389395755832 0.912545168035 0.506340078179} H41 91 0.0 1 1 {} hw 0.42799999999999999 {0.651521836268 0.5826274166 0.502822065003} H42 92 0.0 1 1 {} hw 0.42799999999999999 {0.115095401888 0.0857263599696 0.531488331963} H43 93 0.0 1 1 {} hw 0.42799999999999999 {0.856291672312 0.415362512621 0.531529104471} H44 94 0.0 1 1 {} hw 0.42799999999999999 {0.898000971536 0.913840126822 0.662194800528} H46 95 0.0 1 1 {} hw 0.42799999999999999 {0.144260961965 0.581845126861 0.656913591} H48 96 0.0 1 8 {} o* -0.85599999999999998 {0.798433941822 0.00728908747446 0.603821552981} O67 97 0.0 1 8 {} o* -0.85599999999999998 {0.189814990908 0.466608713756 0.613799762239} O68 98 0.0 1 8 {} o* -0.85599999999999998 {0.215500342015 0.993464755711 0.59282567994} O69 99 0.0 1 8 {} o* -0.85599999999999998 {0.817623405192 0.528040658471 0.577964982931} O70 100 0.0 1 8 {} o* -0.85599999999999998 {0.292892590942 0.00718013027212 0.444388450936} O71 101 0.0 1 8 {} o* -0.85599999999999998 {0.685834366543 0.469386514942 0.456460044992} O72 102 0.0 1 8 {} o* -0.85599999999999998 {0.708347287514 0.991228960259 0.436611029241} O73 103 0.0 1 8 {} o* -0.85599999999999998 {0.316441048198 0.533478015027 0.422884665272} O74 104 0.0 1 1 {} hw 0.42799999999999999 {0.731754641058 0.0333472296065 0.614704440302} H49 105 0.0 1 1 {} hw 0.42799999999999999 {0.186987959636 0.43295742783 0.640453524257} H51 106 0.0 1 1 {} hw 0.42799999999999999 {0.28814369854 0.968689229446 0.587095161126} H52 107 0.0 1 1 {} hw 0.42799999999999999 {0.826826627696 0.561519281138 0.550686855384} H53 108 0.0 1 1 {} hw 0.42799999999999999 {0.221474040513 0.0322643016587 0.451323003259} H54 109 0.0 1 1 {} hw 0.42799999999999999 {0.67658684924 0.436732013733 0.484948986234} H55 110 0.0 1 1 {} hw 0.42799999999999999 {0.777145619243 0.965085179627 0.429689315763} H56 111 0.0 1 1 {} hw 0.42799999999999999 {0.320525439564 0.566471419543 0.395118058507} H57 112 0.0 1 1 {} hw 0.42799999999999999 {0.741964946945 0.968577001485 0.599607751029} H59 113 0.0 1 1 {} hw 0.42799999999999999 {0.292499079264 0.484024128279 0.605393138288} H60 114 0.0 1 1 {} hw 0.42799999999999999 {0.265218256702 0.0333390992447 0.591747013418} H61 115 0.0 1 1 {} hw 0.42799999999999999 {0.713283192172 0.513447867455 0.586415508184} H62 116 0.0 1 1 {} hw 0.42799999999999999 {0.241750832374 0.967480868784 0.444152006346} H63 117 0.0 1 1 {} hw 0.42799999999999999 {0.790023693393 0.483045910263 0.446818858038} H64 118 0.0 1 1 {} hw 0.42799999999999999 {0.763521063166 0.0301384585899 0.440927548029} H65 119 0.0 1 1 {} hw 0.42799999999999999 {0.21408599415 0.519293309119 0.435216730892} H66 120 0.0 1 8 {} o* -0.85599999999999998 {0.877615230082 0.29241689482 0.641086202119} O77 121 0.0 1 8 {} o* -0.85599999999999998 {0.0668549498146 0.213051117594 0.649353100962} O79 122 0.0 1 8 {} o* -0.85599999999999998 {0.124696662784 0.704274402726 0.559220641098} O80 123 0.0 1 8 {} o* -0.85599999999999998 {0.914996447086 0.781917822182 0.548098341747} O81 124 0.0 1 8 {} o* -0.85599999999999998 {0.374832860995 0.293484493682 0.481507337573} O82 125 0.0 1 8 {} o* -0.85599999999999998 {0.585217921737 0.216822946147 0.482596744825} O83 126 0.0 1 8 {} o* -0.85599999999999998 {0.613721078547 0.703632479298 0.396750786015} O84 127 0.0 1 8 {} o* -0.85599999999999998 {0.426185972436 0.78416912529 0.385974093893} O86 128 0.0 1 1 {} hw 0.42799999999999999 {0.808827942167 0.318262842826 0.632972305923} H68 129 0.0 1 1 {} hw 0.42799999999999999 {0.145772158267 0.191739253033 0.640974439401} H70 130 0.0 1 1 {} hw 0.42799999999999999 {0.197120861603 0.679187313247 0.561932068192} H71 131 0.0 1 1 {} hw 0.42799999999999999 {0.846503660119 0.808609115766 0.550540689969} H72 132 0.0 1 1 {} hw 0.42799999999999999 {0.300932845803 0.317972750878 0.479335482148} H73 133 0.0 1 1 {} hw 0.42799999999999999 {0.650900672411 0.189233026883 0.478288355546} H74 134 0.0 1 1 {} hw 0.42799999999999999 {0.689742700345 0.680711782522 0.404062679533} H75 135 0.0 1 1 {} hw 0.42799999999999999 {0.352200128529 0.807984659038 0.39351807173} H77 136 0.0 1 1 {} hw 0.42799999999999999 {0.931315700268 0.303598138533 0.680138080514} H80 137 0.0 1 1 {} hw 0.42799999999999999 {0.0190962508122 0.200316261634 0.689266285453} H82 138 0.0 1 1 {} hw 0.42799999999999999 {0.0657253129431 0.695388333101 0.521152656818} H83 139 0.0 1 1 {} hw 0.42799999999999999 {0.975341466545 0.789788186491 0.510272601608} H84 140 0.0 1 1 {} hw 0.42799999999999999 {0.434142957542 0.302458776964 0.519461879859} H85 141 0.0 1 1 {} hw 0.42799999999999999 {0.524136823236 0.207818531499 0.520058078522} H86 142 0.0 1 1 {} hw 0.42799999999999999 {0.564605774143 0.692599700042 0.356659256661} H87 143 0.0 1 1 {} hw 0.42799999999999999 {0.478368832201 0.79592559564 0.346716179554} H89 144 0.0 1 8 {} o* -0.85599999999999998 {0.3864464936 0.299995867886 0.356857737185} O88 145 0.0 1 8 {} o* -0.85599999999999998 {0.574816703741 0.223643055878 0.349545425933} O90 146 0.0 1 8 {} o* -0.85599999999999998 {0.615922099605 0.716894928784 0.527593722792} O92 147 0.0 1 8 {} o* -0.85599999999999998 {0.416831974903 0.79020626746 0.513378836067} O93 148 0.0 1 8 {} o* -0.85599999999999998 {0.877537999406 0.278308589048 0.507479743748} O94 149 0.0 1 8 {} o* -0.85599999999999998 {0.0748821941357 0.205897391055 0.52414058051} O95 150 0.0 1 8 {} o* -0.85599999999999998 {0.107217989465 0.71436011594 0.688110501965} O97 151 0.0 1 8 {} o* -0.85599999999999998 {0.922740389119 0.79104514959 0.674422107734} O99 152 0.0 1 1 {} hw 0.42799999999999999 {0.438263883017 0.307614665353 0.316715675734} H91 153 0.0 1 1 {} hw 0.42799999999999999 {0.511717743165 0.206859199326 0.314845339318} H93 154 0.0 1 1 {} hw 0.42799999999999999 {0.545181494182 0.702606517764 0.560699237121} H95 155 0.0 1 1 {} hw 0.42799999999999999 {0.470595350923 0.797804978774 0.55295150532} H96 156 0.0 1 1 {} hw 0.42799999999999999 {0.950574597393 0.294074913995 0.475814252784} H97 157 0.0 1 1 {} hw 0.42799999999999999 {0.0229268860643 0.198441058645 0.4841239646} H98 158 0.0 1 1 {} hw 0.42799999999999999 {0.0468101620342 0.700289493237 0.72464684425} H100 159 0.0 1 1 {} hw 0.42799999999999999 {0.971524234715 0.800393121918 0.714944735534} H102 160 0.0 1 1 {} hw 0.42799999999999999 {0.307942244207 0.322505027162 0.359451954698} H103 161 0.0 1 1 {} hw 0.42799999999999999 {0.678247385951 0.224689882097 0.33842747617} H105 162 0.0 1 1 {} hw 0.42799999999999999 {0.714370241869 0.711360076319 0.540185961226} H107 163 0.0 1 1 {} hw 0.42799999999999999 {0.346267194324 0.815966597605 0.509391507087} H108 164 0.0 1 1 {} hw 0.42799999999999999 {0.778719625733 0.28043451092 0.492082421538} H109 165 0.0 1 1 {} hw 0.42799999999999999 {0.147387448252 0.180932496785 0.528124219299} H110 166 0.0 1 1 {} hw 0.42799999999999999 {0.209104819054 0.70971514514 0.695475408653} H112 167 0.0 1 1 {} hw 0.42799999999999999 {0.850759556655 0.81582892659 0.667343663021} H114 168 0.0 1 8 {} o* -0.85599999999999998 {0.324670465974 0.185697716527 0.42211480307} O100 169 0.0 1 8 {} o* -0.85599999999999998 {0.646002269204 0.323484028237 0.425564787472} O102 170 0.0 1 8 {} o* -0.85599999999999998 {0.675320993532 0.815764843334 0.447726844339} O103 171 0.0 1 8 {} o* -0.85599999999999998 {0.355218364997 0.677180880689 0.453167185552} O104 172 0.0 1 8 {} o* -0.85599999999999998 {0.808853046263 0.182339510626 0.591236758021} O105 173 0.0 1 8 {} o* -0.85599999999999998 {0.130390412736 0.320977950328 0.580802573268} O106 174 0.0 1 8 {} o* -0.85599999999999998 {0.175342779353 0.815703236993 0.610441489721} O107 175 0.0 1 8 {} o* -0.85599999999999998 {0.854410618396 0.676788717737 0.613627059148} O108 176 0.0 1 1 {} hw 0.42799999999999999 {0.288657732164 0.165340510306 0.383605567128} H115 177 0.0 1 1 {} hw 0.42799999999999999 {0.678785801126 0.346249982448 0.388207187916} H117 178 0.0 1 1 {} hw 0.42799999999999999 {0.708228978177 0.835131012554 0.487092313631} H119 179 0.0 1 1 {} hw 0.42799999999999999 {0.329262508465 0.657794858525 0.493218137071} H120 180 0.0 1 1 {} hw 0.42799999999999999 {0.774229515419 0.161486142488 0.552901517899} H121 181 0.0 1 1 {} hw 0.42799999999999999 {0.156877458029 0.339132493766 0.540159329816} H122 182 0.0 1 1 {} hw 0.42799999999999999 {0.215033781136 0.836740850264 0.648028444424} H124 183 0.0 1 1 {} hw 0.42799999999999999 {0.826592739674 0.656097625035 0.652816623828} H126 184 0.0 1 1 {} hw 0.42799999999999999 {0.783640874173 0.157426512449 0.627692249665} H128 185 0.0 1 1 {} hw 0.42799999999999999 {0.16431857576 0.34807399515 0.614575287972} H129 186 0.0 1 1 {} hw 0.42799999999999999 {0.210652936684 0.837804962096 0.572991466987} H130 187 0.0 1 1 {} hw 0.42799999999999999 {0.832473317251 0.650640323851 0.578070840787} H131 188 0.0 1 1 {} hw 0.42799999999999999 {0.285779515535 0.16292748574 0.458649205914} H132 189 0.0 1 1 {} hw 0.42799999999999999 {0.667309716457 0.347215137869 0.463078515315} H133 190 0.0 1 1 {} hw 0.42799999999999999 {0.715015480887 0.839874663679 0.412238381682} H134 191 0.0 1 1 {} hw 0.42799999999999999 {0.330547920696 0.649969095365 0.418654763816} H136 192 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 22.8 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 22.8}} {{0.101074318936 0 0} {0.0187530898978 0.0397628643954 0} {0 0 0.0438596491228}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 65 49 0 0 80 72 0 0 142 126 0 0 63 55 0 0 64 48 0 0 111 103 0 0 85 77 0 0 67 51 0 0 143 127 0 0 36 12 0 0 118 102 0 0 16 12 0 0 128 120 0 0 87 79 0 0 129 121 0 0 152 144 0 0 131 123 0 0 81 73 0 0 153 145 0 0 133 125 0 0 183 175 0 0 23 11 0 0 106 98 0 0 59 51 0 0 163 147 0 0 22 10 0 0 60 52 0 0 179 171 0 0 108 100 0 0 165 149 0 0 113 97 0 0 83 75 0 0 181 173 0 0 156 148 0 0 110 102 0 0 166 150 0 0 84 76 0 0 42 10 0 0 115 99 0 0 176 168 0 0 136 120 0 0 185 173 0 0 117 101 0 0 177 169 0 0 137 121 0 0 190 170 0 0 187 175 0 0 160 144 0 0 119 103 0 0 139 123 0 0 24 8 0 0 40 8 0 0 69 53 0 0 66 50 0 0 38 14 0 0 30 14 0 0 56 48 0 0 70 54 0 0 88 72 0 0 18 14 0 0 188 168 0 0 167 151 0 0 28 12 0 0 44 12 0 0 91 75 0 0 178 170 0 0 161 145 0 0 93 77 0 0 180 172 0 0 37 13 0 0 17 13 0 0 162 146 0 0 94 78 0 0 116 100 0 0 184 172 0 0 62 54 0 0 189 169 0 0 186 174 0 0 34 10 0 0 26 10 0 0 191 171 0 0 25 9 0 0 41 9 0 0 114 98 0 0 46 14 0 0 86 78 0 0 61 53 0 0 164 148 0 0 43 11 0 0 71 55 0 0 20 8 0 0 33 9 0 0 21 9 0 0 39 15 0 0 19 15 0 0 57 49 0 0 89 73 0 0 130 122 0 0 29 13 0 0 45 13 0 0 132 124 0 0 134 126 0 0 82 74 0 0 141 125 0 0 35 11 0 0 27 11 0 0 104 96 0 0 154 146 0 0 182 174 0 0 95 79 0 0 105 97 0 0 107 99 0 0 155 147 0 0 109 101 0 0 157 149 0 0 32 8 0 0 158 150 0 0 58 50 0 0 138 122 0 0 135 127 0 0 159 151 0 0 140 124 0 0 31 15 0 0 90 74 0 0 92 76 0 0 68 52 0 0 47 15 0 0 112 96 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 49 65 {0 0 0} 0 1 72 80 {0 0 0} 0 2 126 142 {0 0 0} 0 3 55 63 {0 0 0} 0 4 48 64 {-1 0 0} 0 5 103 111 {0 0 0} 0 6 85 77 {-1 0 0} 0 7 67 51 {0 0 0} 0 8 127 143 {0 0 0} 0 9 36 12 {0 0 0} 0 10 118 102 {0 -1 0} 0 11 12 16 {0 0 0} 0 12 120 128 {0 0 0} 0 13 87 79 {0 0 0} 0 14 121 129 {0 0 0} 0 15 152 144 {0 0 0} 0 16 123 131 {0 0 0} 0 17 73 81 {0 0 0} 0 18 153 145 {0 0 0} 0 19 125 133 {0 0 0} 0 20 175 183 {0 0 0} 0 21 23 11 {0 0 0} 0 22 106 98 {0 0 0} 0 23 51 59 {0 0 0} 0 24 147 163 {0 0 0} 0 25 10 22 {0 0 0} 0 26 60 52 {0 0 0} 0 27 171 179 {0 0 0} 0 28 108 100 {0 0 0} 0 29 149 165 {0 0 0} 0 30 113 97 {0 0 0} 0 31 75 83 {0 0 0} 0 32 173 181 {0 0 0} 0 33 156 148 {0 0 0} 0 34 110 102 {0 0 0} 0 35 150 166 {0 0 0} 0 36 84 76 {1 0 0} 0 37 42 10 {0 0 0} 0 38 115 99 {0 0 0} 0 39 176 168 {0 0 0} 0 40 136 120 {0 0 0} 0 41 185 173 {0 0 0} 0 42 117 101 {0 0 0} 0 43 177 169 {0 0 0} 0 44 137 121 {0 0 0} 0 45 190 170 {0 0 0} 0 46 187 175 {0 0 0} 0 47 144 160 {0 0 0} 0 48 119 103 {0 0 0} 0 49 139 123 {0 0 0} 0 50 8 24 {0 0 0} 0 51 8 40 {0 0 0} 0 52 69 53 {0 0 0} 0 53 66 50 {-1 0 0} 0 54 14 38 {0 0 0} 0 55 30 14 {0 0 0} 0 56 48 56 {0 0 0} 0 57 54 70 {0 0 0} 0 58 88 72 {0 0 0} 0 59 18 14 {0 0 0} 0 60 188 168 {0 0 0} 0 61 151 167 {0 0 0} 0 62 12 28 {0 0 0} 0 63 12 44 {0 0 0} 0 64 91 75 {0 0 0} 0 65 178 170 {0 0 0} 0 66 145 161 {0 0 0} 0 67 93 77 {0 0 0} 0 68 180 172 {0 0 0} 0 69 37 13 {0 0 0} 0 70 13 17 {0 0 0} 0 71 146 162 {0 0 0} 0 72 94 78 {0 0 0} 0 73 100 116 {0 -1 0} 0 74 172 184 {0 0 0} 0 75 62 54 {0 0 0} 0 76 169 189 {0 0 0} 0 77 174 186 {0 0 0} 0 78 10 34 {0 0 0} 0 79 26 10 {0 0 0} 0 80 171 191 {0 0 0} 0 81 9 25 {-1 0 0} 0 82 9 41 {0 0 0} 0 83 98 114 {0 1 0} 0 84 46 14 {0 0 0} 0 85 86 78 {-1 0 0} 0 86 61 53 {0 0 0} 0 87 164 148 {0 0 0} 0 88 43 11 {0 0 0} 0 89 55 71 {0 0 0} 0 90 20 8 {0 0 0} 0 91 33 9 {0 0 0} 0 92 21 9 {0 0 0} 0 93 15 39 {0 0 0} 0 94 19 15 {0 0 0} 0 95 57 49 {0 0 0} 0 96 73 89 {0 0 0} 0 97 130 122 {0 0 0} 0 98 13 29 {0 0 0} 0 99 13 45 {0 0 0} 0 100 132 124 {0 0 0} 0 101 134 126 {0 0 0} 0 102 82 74 {0 0 0} 0 103 125 141 {0 0 0} 0 104 11 35 {0 0 0} 0 105 27 11 {-1 0 0} 0 106 104 96 {0 0 0} 0 107 154 146 {0 0 0} 0 108 174 182 {0 0 0} 0 109 79 95 {0 0 0} 0 110 105 97 {0 0 0} 0 111 107 99 {0 0 0} 0 112 155 147 {0 0 0} 0 113 109 101 {0 0 0} 0 114 157 149 {0 0 0} 0 115 8 32 {0 0 0} 0 116 158 150 {0 0 0} 0 117 58 50 {0 0 0} 0 118 138 122 {0 0 0} 0 119 127 135 {0 0 0} 0 120 159 151 {0 0 0} 0 121 140 124 {0 0 0} 0 122 31 15 {0 0 0} 0 123 90 74 {0 0 0} 0 124 92 76 {0 0 0} 0 125 52 68 {0 0 0} 0 126 15 47 {0 0 0} 0 127 112 96 {0 1 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