#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 {3.67615999999e-05 2.13023e-05 0.500020389184} Mg2 1 0.0 1 12 {} mg+ 2.0001000000000002 {2.99999999999e-05 0.499991 0.50005301035} Mg4 2 0.0 1 12 {} mg+ 2.0001000000000002 {0.500018 2.1272e-05 0.372608122363} Mg5 3 0.0 1 12 {} mg+ 2.0001000000000002 {0.500018 2.1272e-05 0.627472924644} Mg6 4 0.0 1 12 {} mg+ 2.0001000000000002 {0.500044 0.499978 0.372601495878} Mg7 5 0.0 1 12 {} mg+ 2.0001000000000002 {0.500044 0.499978 0.627466298159} Mg8 6 0.0 1 12 {} mg+ 2.0001000000000002 {0.999155587 0.250201 0.476925815125} Mg9 7 0.0 1 12 {} mg+ 2.0001000000000002 {0.000957824 0.749796 0.523152606774} Mg12 8 0.0 1 12 {} mg+ 2.0001000000000002 {0.499144 0.250192 0.349471495612} Mg13 9 0.0 1 12 {} mg+ 2.0001000000000002 {0.499144 0.250192 0.604336297893} Mg14 10 0.0 1 12 {} mg+ 2.0001000000000002 {0.500937 0.749797 0.395731241279} Mg15 11 0.0 1 12 {} mg+ 2.0001000000000002 {0.500937 0.749797 0.650596043561} Mg16 12 0.0 1 16 {} s4o- 1.6388 {0.849771 0.125734 0.353193541184} S1 13 0.0 1 16 {} s4o- 1.6388 {0.849771 0.125734 0.608058343466} S2 14 0.0 1 16 {} s4o- 1.6388 {0.148682 0.374657 0.35336684925} S3 15 0.0 1 16 {} s4o- 1.6388 {0.148682 0.374657 0.608231651531} S4 16 0.0 1 16 {} s4o- 1.6388 {0.150266 0.874281 0.391992629495} S5 17 0.0 1 16 {} s4o- 1.6388 {0.150266 0.874281 0.646857431776} S6 18 0.0 1 16 {} s4o- 1.6388 {0.851441 0.625349 0.391838691154} S7 19 0.0 1 16 {} s4o- 1.6388 {0.851441 0.625349 0.646703493436} S8 20 0.0 1 16 {} s4o- 1.6388 {0.349779 0.125731 0.480624413136} S9 21 0.0 1 16 {} s4o- 1.6388 {0.648681 0.374648 0.480789565528} S11 22 0.0 1 16 {} s4o- 1.6388 {0.6503 0.874282 0.519437366092} S14 23 0.0 1 16 {} s4o- 1.6388 {0.35143 0.625353 0.519276597375} S16 24 0.0 1 8 {} o1S- -0.90969999999999995 {0.259059 0.138937 0.524578983127} O2 25 0.0 1 8 {} o1S- -0.90969999999999995 {0.739641 0.361474 0.524829107444} O4 26 0.0 1 8 {} o1S- -0.90969999999999995 {0.74102 0.861061 0.475493984666} O5 27 0.0 1 8 {} o1S- -0.90969999999999995 {0.260467 0.63853 0.475235296892} O7 28 0.0 1 8 {} o1S- -0.90969999999999995 {0.759091 0.138941 0.3971546612} O9 29 0.0 1 8 {} o1S- -0.90969999999999995 {0.759091 0.138941 0.652019463482} O10 30 0.0 1 8 {} o1S- -0.90969999999999995 {0.239658 0.361484 0.39740672249} O11 31 0.0 1 8 {} o1S- -0.90969999999999995 {0.239658 0.361484 0.652271524771} O12 32 0.0 1 8 {} o1S- -0.90969999999999995 {0.240979 0.861067 0.348041704071} O13 33 0.0 1 8 {} o1S- -0.90969999999999995 {0.240979 0.861067 0.602906506352} O14 34 0.0 1 8 {} o1S- -0.90969999999999995 {0.760481 0.638511 0.34779117197} O15 35 0.0 1 8 {} o1S- -0.90969999999999995 {0.760481 0.638511 0.602655974252} O16 36 0.0 1 8 {} o1S- -0.90969999999999995 {0.9761 0.170745 0.347084431874} O17 37 0.0 1 8 {} o1S- -0.90969999999999995 {0.9761 0.170745 0.601949234155} O18 38 0.0 1 8 {} o1S- -0.90969999999999995 {0.0226021 0.329523 0.34708315755} O19 39 0.0 1 8 {} o1S- -0.90969999999999995 {0.0226021 0.329523 0.601947959831} O20 40 0.0 1 8 {} o1S- -0.90969999999999995 {0.023977 0.82925 0.398123147449} O21 41 0.0 1 8 {} o1S- -0.90969999999999995 {0.023977 0.82925 0.65298794973} O22 42 0.0 1 8 {} o1S- -0.90969999999999995 {0.977526 0.670482 0.398117540423} O23 43 0.0 1 8 {} o1S- -0.90969999999999995 {0.977526 0.670482 0.652982342705} O24 44 0.0 1 8 {} o1S- -0.90969999999999995 {0.476065 0.170771 0.474502560585} O25 45 0.0 1 8 {} o1S- -0.90969999999999995 {0.522588 0.329521 0.474512755177} O27 46 0.0 1 8 {} o1S- -0.90969999999999995 {0.524008 0.829255 0.525566252911} O30 47 0.0 1 8 {} o1S- -0.90969999999999995 {0.477503 0.670488 0.525557077778} O32 48 0.0 1 8 {} o1S- -0.90969999999999995 {0.904455 0.0731096 0.365614632188} O33 49 0.0 1 8 {} o1S- -0.90969999999999995 {0.904455 0.0731096 0.62047943447} O34 50 0.0 1 8 {} o1S- -0.90969999999999995 {0.0935848 0.427144 0.3657861562} O35 51 0.0 1 8 {} o1S- -0.90969999999999995 {0.0935848 0.427144 0.620650958482} O36 52 0.0 1 8 {} o1S- -0.90969999999999995 {0.0955273 0.926896 0.37956618633} O37 53 0.0 1 8 {} o1S- -0.90969999999999995 {0.0955273 0.926896 0.634430988611} O38 54 0.0 1 8 {} o1S- -0.90969999999999995 {0.906519 0.572855 0.379434166362} O39 55 0.0 1 8 {} o1S- -0.90969999999999995 {0.906519 0.572855 0.634298968644} O40 56 0.0 1 8 {} o1S- -0.90969999999999995 {0.404509 0.0731172 0.493057482786} O41 57 0.0 1 8 {} o1S- -0.90969999999999995 {0.593618 0.427139 0.493213969774} O43 58 0.0 1 8 {} o1S- -0.90969999999999995 {0.595576 0.9269 0.507002206551} O46 59 0.0 1 8 {} o1S- -0.90969999999999995 {0.406525 0.572863 0.506849568021} O48 60 0.0 1 8 {} o1S- -0.90969999999999995 {0.768697 0.115825 0.303490572038} O49 61 0.0 1 8 {} o1S- -0.90969999999999995 {0.768697 0.115825 0.558355374319} O50 62 0.0 1 8 {} o1S- -0.90969999999999995 {0.229413 0.384669 0.303722753873} O51 63 0.0 1 8 {} o1S- -0.90969999999999995 {0.229413 0.384669 0.558587556154} O52 64 0.0 1 8 {} o1S- -0.90969999999999995 {0.231331 0.88419 0.441692030534} O53 65 0.0 1 8 {} o1S- -0.90969999999999995 {0.231331 0.88419 0.696556832816} O54 66 0.0 1 8 {} o1S- -0.90969999999999995 {0.770686 0.615355 0.441475650317} O55 67 0.0 1 8 {} o1S- -0.90969999999999995 {0.770686 0.615355 0.696340452598} O56 68 0.0 1 8 {} o1S- -0.90969999999999995 {0.268692 0.115811 0.43092042453} O57 69 0.0 1 8 {} o1S- -0.90969999999999995 {0.729396 0.384645 0.431144705556} O59 70 0.0 1 8 {} o1S- -0.90969999999999995 {0.731362 0.8842 0.569142017346} O62 71 0.0 1 8 {} o1S- -0.90969999999999995 {0.270685 0.615341 0.568921049563} O64 72 0.0 1 8 {} o* -0.85599999999999998 {0.0791533 0.0592935 0.554119521305} O66 73 0.0 1 8 {} o* -0.85599999999999998 {0.91957 0.441322 0.554295378019} O68 74 0.0 1 8 {} o* -0.85599999999999998 {0.920854 0.940716 0.445915140308} O69 75 0.0 1 8 {} o* -0.85599999999999998 {0.080552 0.558668 0.445771906289} O71 76 0.0 1 8 {} o* -0.85599999999999998 {0.579199 0.0592717 0.426715919887} O73 77 0.0 1 8 {} o* -0.85599999999999998 {0.579199 0.0592717 0.681580722169} O74 78 0.0 1 8 {} o* -0.85599999999999998 {0.419602 0.441328 0.4268599185} O75 79 0.0 1 8 {} o* -0.85599999999999998 {0.419602 0.441328 0.681724720782} O76 80 0.0 1 8 {} o* -0.85599999999999998 {0.420864 0.940725 0.318481974573} O77 81 0.0 1 8 {} o* -0.85599999999999998 {0.420864 0.940725 0.573346776854} O78 82 0.0 1 8 {} o* -0.85599999999999998 {0.580511 0.558663 0.318322429206} O79 83 0.0 1 8 {} o* -0.85599999999999998 {0.580511 0.558663 0.573187231488} O80 84 0.0 1 1 {} hw 0.42799999999999999 {0.149286 0.0945375 0.54795230282} H2 85 0.0 1 1 {} hw 0.42799999999999999 {0.849323 0.406065 0.548209971135} H4 86 0.0 1 1 {} hw 0.42799999999999999 {0.850773 0.905468 0.452126960134} H5 87 0.0 1 1 {} hw 0.42799999999999999 {0.150802 0.593929 0.451863939658} H7 88 0.0 1 1 {} hw 0.42799999999999999 {0.649316 0.0945007 0.420513530059} H9 89 0.0 1 1 {} hw 0.42799999999999999 {0.649316 0.0945007 0.67537833234} H10 90 0.0 1 1 {} hw 0.42799999999999999 {0.349365 0.406064 0.420779608912} H11 91 0.0 1 1 {} hw 0.42799999999999999 {0.349365 0.406064 0.675644411194} H12 92 0.0 1 1 {} hw 0.42799999999999999 {0.350779 0.905468 0.324663720352} H13 93 0.0 1 1 {} hw 0.42799999999999999 {0.350779 0.905468 0.579528522634} H14 94 0.0 1 1 {} hw 0.42799999999999999 {0.650772 0.593921 0.324419050142} H15 95 0.0 1 1 {} hw 0.42799999999999999 {0.650772 0.593921 0.579283852423} H16 96 0.0 1 1 {} hw 0.42799999999999999 {0.0238746 0.0706718 0.583397115467} H18 97 0.0 1 1 {} hw 0.42799999999999999 {0.975163 0.430049 0.583689955125} H20 98 0.0 1 1 {} hw 0.42799999999999999 {0.976156 0.929314 0.416647231008} H21 99 0.0 1 1 {} hw 0.42799999999999999 {0.0249246 0.569944 0.416379877831} H23 100 0.0 1 1 {} hw 0.42799999999999999 {0.523935 0.0706847 0.455986377835} H25 101 0.0 1 1 {} hw 0.42799999999999999 {0.523935 0.0706847 0.710851180116} H26 102 0.0 1 1 {} hw 0.42799999999999999 {0.475204 0.430053 0.45625041777} H27 103 0.0 1 1 {} hw 0.42799999999999999 {0.475204 0.430053 0.711115220051} H28 104 0.0 1 1 {} hw 0.42799999999999999 {0.476221 0.929348 0.289215084732} H29 105 0.0 1 1 {} hw 0.42799999999999999 {0.476221 0.929348 0.544079887014} H30 106 0.0 1 1 {} hw 0.42799999999999999 {0.524889 0.569941 0.288928106965} H31 107 0.0 1 1 {} hw 0.42799999999999999 {0.524889 0.569941 0.543792909246} H32 108 0.0 1 8 {} o* -0.85599999999999998 {0.533582 0.060298 0.315225057264} O81 109 0.0 1 8 {} o* -0.85599999999999998 {0.533582 0.060298 0.570089859546} O82 110 0.0 1 8 {} o* -0.85599999999999998 {0.465715 0.439362 0.315523503948} O83 111 0.0 1 8 {} o* -0.85599999999999998 {0.465715 0.439362 0.570388306229} O84 112 0.0 1 8 {} o* -0.85599999999999998 {0.466462 0.9397 0.429962387739} O85 113 0.0 1 8 {} o* -0.85599999999999998 {0.466462 0.9397 0.68482719002} O86 114 0.0 1 8 {} o* -0.85599999999999998 {0.534427 0.560615 0.429675155106} O87 115 0.0 1 8 {} o* -0.85599999999999998 {0.534427 0.560615 0.684539957388} O88 116 0.0 1 8 {} o* -0.85599999999999998 {0.0335969 0.0602879 0.442625090575} O89 117 0.0 1 8 {} o* -0.85599999999999998 {0.965665 0.439377 0.442951062657} O91 118 0.0 1 8 {} o* -0.85599999999999998 {0.966387 0.939739 0.557414668334} O94 119 0.0 1 8 {} o* -0.85599999999999998 {0.0344028 0.560609 0.557121318947} O96 120 0.0 1 1 {} hw 0.42799999999999999 {0.478932 0.0665608 0.28304378841} H33 121 0.0 1 1 {} hw 0.42799999999999999 {0.478932 0.0665608 0.537908590691} H34 122 0.0 1 1 {} hw 0.42799999999999999 {0.519828 0.433327 0.283251248359} H35 123 0.0 1 1 {} hw 0.42799999999999999 {0.519828 0.433327 0.53811605064} H36 124 0.0 1 1 {} hw 0.42799999999999999 {0.521106 0.933447 0.462143911458} H37 125 0.0 1 1 {} hw 0.42799999999999999 {0.521106 0.933447 0.717008713739} H38 126 0.0 1 1 {} hw 0.42799999999999999 {0.480291 0.56666 0.461941548805} H39 127 0.0 1 1 {} hw 0.42799999999999999 {0.480291 0.56666 0.716806351086} H40 128 0.0 1 1 {} hw 0.42799999999999999 {0.97895 0.0665384 0.410441018208} H41 129 0.0 1 1 {} hw 0.42799999999999999 {0.019796 0.433346 0.410679316798} H43 130 0.0 1 1 {} hw 0.42799999999999999 {0.0210359 0.933483 0.589595427459} H46 131 0.0 1 1 {} hw 0.42799999999999999 {0.980284 0.566648 0.589390006428} H48 132 0.0 1 1 {} hw 0.42799999999999999 {0.622286 0.0882668 0.307779182066} H49 133 0.0 1 1 {} hw 0.42799999999999999 {0.622286 0.0882668 0.562643984347} H50 134 0.0 1 1 {} hw 0.42799999999999999 {0.376705 0.411582 0.307986132285} H51 135 0.0 1 1 {} hw 0.42799999999999999 {0.376705 0.411582 0.562850934567} H52 136 0.0 1 1 {} hw 0.42799999999999999 {0.377731 0.911746 0.437421770772} H53 137 0.0 1 1 {} hw 0.42799999999999999 {0.377731 0.911746 0.692286573053} H54 138 0.0 1 1 {} hw 0.42799999999999999 {0.623444 0.588396 0.437215840012} H55 139 0.0 1 1 {} hw 0.42799999999999999 {0.623444 0.588396 0.692080642293} H56 140 0.0 1 1 {} hw 0.42799999999999999 {0.122296 0.0882703 0.43518788078} H57 141 0.0 1 1 {} hw 0.42799999999999999 {0.876661 0.411592 0.435407574239} H59 142 0.0 1 1 {} hw 0.42799999999999999 {0.877654 0.911771 0.564862327586} H62 143 0.0 1 1 {} hw 0.42799999999999999 {0.12341 0.588391 0.564657416285} H64 144 0.0 1 8 {} o* -0.85599999999999998 {0.795304 0.0169762 0.511089702763} O98 145 0.0 1 8 {} o* -0.85599999999999998 {0.204039 0.482384 0.511505642121} O100 146 0.0 1 8 {} o* -0.85599999999999998 {0.204694 0.983043 0.488954924064} O101 147 0.0 1 8 {} o* -0.85599999999999998 {0.79607 0.517616 0.488567784429} O103 148 0.0 1 8 {} o* -0.85599999999999998 {0.295324 0.0169571 0.383676900726} O105 149 0.0 1 8 {} o* -0.85599999999999998 {0.295324 0.0169571 0.638541703007} O106 150 0.0 1 8 {} o* -0.85599999999999998 {0.704067 0.482402 0.384071686305} O107 151 0.0 1 8 {} o* -0.85599999999999998 {0.704067 0.482402 0.638936488586} O108 152 0.0 1 8 {} o* -0.85599999999999998 {0.704724 0.983057 0.3615255813} O109 153 0.0 1 8 {} o* -0.85599999999999998 {0.704724 0.983057 0.616390383582} O110 154 0.0 1 8 {} o* -0.85599999999999998 {0.296057 0.517599 0.361124678966} O111 155 0.0 1 8 {} o* -0.85599999999999998 {0.296057 0.517599 0.615989481248} O112 156 0.0 1 1 {} hw 0.42799999999999999 {0.761985 0.049319 0.526660897237} H66 157 0.0 1 1 {} hw 0.42799999999999999 {0.235569 0.449734 0.527414532457} H68 158 0.0 1 1 {} hw 0.42799999999999999 {0.238007 0.950697 0.473380645726} H69 159 0.0 1 1 {} hw 0.42799999999999999 {0.764544 0.550263 0.472655045634} H71 160 0.0 1 1 {} hw 0.42799999999999999 {0.261998 0.0492993 0.399258825008} H73 161 0.0 1 1 {} hw 0.42799999999999999 {0.261998 0.0492993 0.654123627289} H74 162 0.0 1 1 {} hw 0.42799999999999999 {0.735606 0.449751 0.39996480051} H75 163 0.0 1 1 {} hw 0.42799999999999999 {0.735606 0.449751 0.654829602792} H76 164 0.0 1 1 {} hw 0.42799999999999999 {0.738038 0.950708 0.345953341881} H77 165 0.0 1 1 {} hw 0.42799999999999999 {0.738038 0.950708 0.600818144163} H78 166 0.0 1 1 {} hw 0.42799999999999999 {0.264512 0.550251 0.34521933125} H79 167 0.0 1 1 {} hw 0.42799999999999999 {0.264512 0.550251 0.600084133532} H80 168 0.0 1 1 {} hw 0.42799999999999999 {0.705264 0.989672 0.508687474569} H82 169 0.0 1 1 {} hw 0.42799999999999999 {0.295029 0.508913 0.508889786249} H84 170 0.0 1 1 {} hw 0.42799999999999999 {0.294723 0.01035 0.491352946988} H85 171 0.0 1 1 {} hw 0.42799999999999999 {0.705096 0.491074 0.491179893787} H87 172 0.0 1 1 {} hw 0.42799999999999999 {0.2053 0.989649 0.381286268881} H89 173 0.0 1 1 {} hw 0.42799999999999999 {0.2053 0.989649 0.636151071162} H90 174 0.0 1 1 {} hw 0.42799999999999999 {0.795045 0.508947 0.381471810457} H91 175 0.0 1 1 {} hw 0.42799999999999999 {0.795045 0.508947 0.636336612738} H92 176 0.0 1 1 {} hw 0.42799999999999999 {0.794753 0.01037 0.363929211251} H93 177 0.0 1 1 {} hw 0.42799999999999999 {0.794753 0.01037 0.618794013532} H94 178 0.0 1 1 {} hw 0.42799999999999999 {0.205082 0.491056 0.36374290508} H95 179 0.0 1 1 {} hw 0.42799999999999999 {0.205082 0.491056 0.618607707362} H96 180 0.0 1 8 {} o* -0.85599999999999998 {0.888282 0.288493 0.530595754919} O114 181 0.0 1 8 {} o* -0.85599999999999998 {0.110235 0.211932 0.530766769202} O116 182 0.0 1 8 {} o* -0.85599999999999998 {0.111827 0.711489 0.469485546952} O117 183 0.0 1 8 {} o* -0.85599999999999998 {0.889841 0.788068 0.469310964563} O119 184 0.0 1 8 {} o* -0.85599999999999998 {0.388273 0.288489 0.403152394592} O121 185 0.0 1 8 {} o* -0.85599999999999998 {0.388273 0.288489 0.658017196874} O122 186 0.0 1 8 {} o* -0.85599999999999998 {0.610206 0.211916 0.403320350497} O123 187 0.0 1 8 {} o* -0.85599999999999998 {0.610206 0.211916 0.658185152778} O124 188 0.0 1 8 {} o* -0.85599999999999998 {0.611782 0.711488 0.342056713919} O125 189 0.0 1 8 {} o* -0.85599999999999998 {0.611782 0.711488 0.5969215162} O126 190 0.0 1 8 {} o* -0.85599999999999998 {0.389846 0.788075 0.341884170448} O127 191 0.0 1 8 {} o* -0.85599999999999998 {0.389846 0.788075 0.596748972729} O128 192 0.0 1 1 {} hw 0.42799999999999999 {0.824686 0.317444 0.528111587692} H98 193 0.0 1 1 {} hw 0.42799999999999999 {0.173773 0.183005 0.528166383624} H100 194 0.0 1 1 {} hw 0.42799999999999999 {0.175462 0.682548 0.471964362019} H101 195 0.0 1 1 {} hw 0.42799999999999999 {0.82631 0.816999 0.471915682842} H103 196 0.0 1 1 {} hw 0.42799999999999999 {0.32468 0.317439 0.400675363579} H105 197 0.0 1 1 {} hw 0.42799999999999999 {0.32468 0.317439 0.65554016586} H106 198 0.0 1 1 {} hw 0.42799999999999999 {0.673765 0.182994 0.400743922211} H107 199 0.0 1 1 {} hw 0.42799999999999999 {0.673765 0.182994 0.655608724492} H108 200 0.0 1 1 {} hw 0.42799999999999999 {0.675428 0.682553 0.344521256557} H109 201 0.0 1 1 {} hw 0.42799999999999999 {0.675428 0.682553 0.599386058838} H110 202 0.0 1 1 {} hw 0.42799999999999999 {0.326285 0.816991 0.344471303056} H111 203 0.0 1 1 {} hw 0.42799999999999999 {0.326285 0.816991 0.599336105337} H112 204 0.0 1 1 {} hw 0.42799999999999999 {0.942475 0.305284 0.56256344707} H114 205 0.0 1 1 {} hw 0.42799999999999999 {0.0563088 0.195088 0.562639651646} H116 206 0.0 1 1 {} hw 0.42799999999999999 {0.0576583 0.694709 0.437509444264} H117 207 0.0 1 1 {} hw 0.42799999999999999 {0.943766 0.804915 0.437436298066} H119 208 0.0 1 1 {} hw 0.42799999999999999 {0.442467 0.305278 0.435118047824} H121 209 0.0 1 1 {} hw 0.42799999999999999 {0.442467 0.305278 0.689982850105} H122 210 0.0 1 1 {} hw 0.42799999999999999 {0.556263 0.195086 0.435196546183} H123 211 0.0 1 1 {} hw 0.42799999999999999 {0.556263 0.195086 0.690061348465} H124 212 0.0 1 1 {} hw 0.42799999999999999 {0.557596 0.694711 0.310081375825} H125 213 0.0 1 1 {} hw 0.42799999999999999 {0.557596 0.694711 0.564946178106} H126 214 0.0 1 1 {} hw 0.42799999999999999 {0.443795 0.804934 0.310020463137} H127 215 0.0 1 1 {} hw 0.42799999999999999 {0.443795 0.804934 0.564885265418} H128 216 0.0 1 8 {} o* -0.85599999999999998 {0.394002 0.284692 0.291142372367} O129 217 0.0 1 8 {} o* -0.85599999999999998 {0.394002 0.284692 0.546007174649} O130 218 0.0 1 8 {} o* -0.85599999999999998 {0.604508 0.215732 0.291366908258} O131 219 0.0 1 8 {} o* -0.85599999999999998 {0.604508 0.215732 0.546231710539} O132 220 0.0 1 8 {} o* -0.85599999999999998 {0.606107 0.715312 0.454066991009} O133 221 0.0 1 8 {} o* -0.85599999999999998 {0.606107 0.715312 0.70893179329} O134 222 0.0 1 8 {} o* -0.85599999999999998 {0.395629 0.784273 0.453848062144} O135 223 0.0 1 8 {} o* -0.85599999999999998 {0.395629 0.784273 0.708712864425} O136 224 0.0 1 8 {} o* -0.85599999999999998 {0.894044 0.284692 0.418585987559} O137 225 0.0 1 8 {} o* -0.85599999999999998 {0.104482 0.215722 0.418811797774} O139 226 0.0 1 8 {} o* -0.85599999999999998 {0.106117 0.715294 0.581480532154} O142 227 0.0 1 8 {} o* -0.85599999999999998 {0.8956 0.784232 0.581268994368} O144 228 0.0 1 1 {} hw 0.42799999999999999 {0.44706 0.302988 0.259799608712} H129 229 0.0 1 1 {} hw 0.42799999999999999 {0.44706 0.302988 0.514664410994} H130 230 0.0 1 1 {} hw 0.42799999999999999 {0.55155 0.19739 0.259925409979} H131 231 0.0 1 1 {} hw 0.42799999999999999 {0.55155 0.19739 0.51479021226} H132 232 0.0 1 1 {} hw 0.42799999999999999 {0.553033 0.697019 0.485409499799} H133 233 0.0 1 1 {} hw 0.42799999999999999 {0.553033 0.697019 0.74027430208} H134 234 0.0 1 1 {} hw 0.42799999999999999 {0.448578 0.802636 0.485287674423} H135 235 0.0 1 1 {} hw 0.42799999999999999 {0.448578 0.802636 0.740152476705} H136 236 0.0 1 1 {} hw 0.42799999999999999 {0.947091 0.303002 0.387248066335} H137 237 0.0 1 1 {} hw 0.42799999999999999 {0.0515296 0.197367 0.387373459818} H139 238 0.0 1 1 {} hw 0.42799999999999999 {0.0530547 0.697005 0.612823550674} H142 239 0.0 1 1 {} hw 0.42799999999999999 {0.948546 0.802612 0.612695863408} H144 240 0.0 1 1 {} hw 0.42799999999999999 {0.299237 0.286784 0.278907587534} H145 241 0.0 1 1 {} hw 0.42799999999999999 {0.299237 0.286784 0.533772389815} H146 242 0.0 1 1 {} hw 0.42799999999999999 {0.699307 0.213638 0.27935691418} H147 243 0.0 1 1 {} hw 0.42799999999999999 {0.699307 0.213638 0.534221716462} H148 244 0.0 1 1 {} hw 0.42799999999999999 {0.700878 0.713229 0.466302030707} H149 245 0.0 1 1 {} hw 0.42799999999999999 {0.700878 0.713229 0.721166832989} H150 246 0.0 1 1 {} hw 0.42799999999999999 {0.300832 0.786372 0.465858820816} H151 247 0.0 1 1 {} hw 0.42799999999999999 {0.300832 0.786372 0.720723623097} H152 248 0.0 1 1 {} hw 0.42799999999999999 {0.799267 0.286774 0.406357829211} H153 249 0.0 1 1 {} hw 0.42799999999999999 {0.199268 0.213605 0.406807920451} H155 250 0.0 1 1 {} hw 0.42799999999999999 {0.20088 0.713201 0.593713787799} H158 251 0.0 1 1 {} hw 0.42799999999999999 {0.800801 0.78632 0.593282046824} H160 252 0.0 1 8 {} o* -0.85599999999999998 {0.34132 0.178007 0.355217167714} O145 253 0.0 1 8 {} o* -0.85599999999999998 {0.34132 0.178007 0.610081969996} O146 254 0.0 1 8 {} o* -0.85599999999999998 {0.657363 0.322313 0.355366518488} O147 255 0.0 1 8 {} o* -0.85599999999999998 {0.657363 0.322313 0.61023132077} O148 256 0.0 1 8 {} o* -0.85599999999999998 {0.658802 0.821984 0.389949378375} O149 257 0.0 1 8 {} o* -0.85599999999999998 {0.658802 0.821984 0.644814180656} O150 258 0.0 1 8 {} o* -0.85599999999999998 {0.34274 0.677685 0.389836218403} O151 259 0.0 1 8 {} o* -0.85599999999999998 {0.34274 0.677685 0.644701020684} O152 260 0.0 1 8 {} o* -0.85599999999999998 {0.841309 0.178017 0.482673271282} O153 261 0.0 1 8 {} o* -0.85599999999999998 {0.157358 0.322325 0.482797645305} O155 262 0.0 1 8 {} o* -0.85599999999999998 {0.15882 0.82198 0.517386749379} O158 263 0.0 1 8 {} o* -0.85599999999999998 {0.842743 0.67768 0.517270097759} O160 264 0.0 1 1 {} hw 0.42799999999999999 {0.303778 0.156426 0.323954941337} H161 265 0.0 1 1 {} hw 0.42799999999999999 {0.303778 0.156426 0.578819743618} H162 266 0.0 1 1 {} hw 0.42799999999999999 {0.694892 0.343898 0.32417590912} H163 267 0.0 1 1 {} hw 0.42799999999999999 {0.694892 0.343898 0.579040711402} H164 268 0.0 1 1 {} hw 0.42799999999999999 {0.696299 0.843553 0.421218231237} H165 269 0.0 1 1 {} hw 0.42799999999999999 {0.696299 0.843553 0.676083033519} H166 270 0.0 1 1 {} hw 0.42799999999999999 {0.305192 0.656113 0.421030905607} H167 271 0.0 1 1 {} hw 0.42799999999999999 {0.305192 0.656113 0.675895707889} H168 272 0.0 1 1 {} hw 0.42799999999999999 {0.803803 0.156441 0.451405947608} H169 273 0.0 1 1 {} hw 0.42799999999999999 {0.194907 0.343892 0.451598370534} H171 274 0.0 1 1 {} hw 0.42799999999999999 {0.196287 0.843567 0.548654200485} H174 275 0.0 1 1 {} hw 0.42799999999999999 {0.805205 0.656109 0.548469423503} H176 276 0.0 1 1 {} hw 0.42799999999999999 {0.808921 0.149113 0.509782628625} H178 277 0.0 1 1 {} hw 0.42799999999999999 {0.189408 0.351286 0.509942173991} H180 278 0.0 1 1 {} hw 0.42799999999999999 {0.19114 0.850891 0.490280730765} H181 279 0.0 1 1 {} hw 0.42799999999999999 {0.810694 0.648726 0.490121185399} H183 280 0.0 1 1 {} hw 0.42799999999999999 {0.308948 0.149114 0.382333508353} H185 281 0.0 1 1 {} hw 0.42799999999999999 {0.308948 0.149114 0.637198310635} H186 282 0.0 1 1 {} hw 0.42799999999999999 {0.689387 0.351266 0.382522363172} H187 283 0.0 1 1 {} hw 0.42799999999999999 {0.689387 0.351266 0.637387165453} H188 284 0.0 1 1 {} hw 0.42799999999999999 {0.691169 0.850893 0.362839919086} H189 285 0.0 1 1 {} hw 0.42799999999999999 {0.691169 0.850893 0.617704721367} H190 286 0.0 1 1 {} hw 0.42799999999999999 {0.31069 0.648728 0.362689548852} H191 287 0.0 1 1 {} hw 0.42799999999999999 {0.31069 0.648728 0.617554351134} H192 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} {9.75106 24.458 26.51598 90 90 100.227} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.75106 0 0} {-4.3424815039 24.0694125061 0} {0 0 26.51598}} {{0.102552953217 0 0} {0.0185020844362 0.0415465063697 0} {0 0 0.0377131073413}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 48 12 0 2 60 12 0 2 36 12 0 2 28 12 0 2 49 13 0 2 61 13 0 2 37 13 0 2 29 13 0 2 38 14 0 2 50 14 0 2 62 14 0 2 30 14 0 2 39 15 0 2 51 15 0 2 63 15 0 2 31 15 0 2 32 16 0 2 40 16 0 2 52 16 0 2 64 16 0 2 33 17 0 2 41 17 0 2 53 17 0 2 65 17 0 2 34 18 0 2 54 18 0 2 66 18 0 2 42 18 0 2 35 19 0 2 55 19 0 2 67 19 0 2 43 19 0 2 68 20 0 2 56 20 0 2 44 20 0 2 24 20 0 2 45 21 0 2 57 21 0 2 69 21 0 2 25 21 0 2 26 22 0 2 46 22 0 2 58 22 0 2 70 22 0 2 27 23 0 2 71 23 0 2 59 23 0 2 47 23 0 2 84 72 0 0 96 72 0 0 85 73 0 0 97 73 0 0 86 74 0 0 98 74 0 0 87 75 0 0 99 75 0 0 88 76 0 0 100 76 0 0 89 77 0 0 101 77 0 0 90 78 0 0 102 78 0 0 91 79 0 0 103 79 0 0 92 80 0 0 104 80 0 0 93 81 0 0 105 81 0 0 94 82 0 0 106 82 0 0 95 83 0 0 107 83 0 0 120 108 0 0 132 108 0 0 121 109 0 0 133 109 0 0 122 110 0 0 134 110 0 0 123 111 0 0 135 111 0 0 124 112 0 0 136 112 0 0 125 113 0 0 137 113 0 0 126 114 0 0 138 114 0 0 127 115 0 0 139 115 0 0 128 116 0 0 140 116 0 0 141 117 0 0 129 117 0 0 142 118 0 0 130 118 0 0 131 119 0 0 143 119 0 0 168 144 0 0 156 144 0 0 157 145 0 0 169 145 0 0 158 146 0 0 170 146 0 0 171 147 0 0 159 147 0 0 172 148 0 0 160 148 0 0 173 149 0 0 161 149 0 0 162 150 0 0 174 150 0 0 163 151 0 0 175 151 0 0 164 152 0 0 176 152 0 0 165 153 0 0 177 153 0 0 178 154 0 0 166 154 0 0 179 155 0 0 167 155 0 0 192 180 0 0 204 180 0 0 193 181 0 0 205 181 0 0 194 182 0 0 206 182 0 0 195 183 0 0 207 183 0 0 196 184 0 0 208 184 0 0 197 185 0 0 209 185 0 0 210 186 0 0 198 186 0 0 211 187 0 0 199 187 0 0 212 188 0 0 200 188 0 0 213 189 0 0 201 189 0 0 202 190 0 0 214 190 0 0 203 191 0 0 215 191 0 0 240 216 0 0 228 216 0 0 241 217 0 0 229 217 0 0 230 218 0 0 242 218 0 0 231 219 0 0 243 219 0 0 232 220 0 0 244 220 0 0 233 221 0 0 245 221 0 0 246 222 0 0 234 222 0 0 247 223 0 0 235 223 0 0 236 224 0 0 248 224 0 0 237 225 0 0 249 225 0 0 238 226 0 0 250 226 0 0 239 227 0 0 251 227 0 0 264 252 0 0 280 252 0 0 265 253 0 0 281 253 0 0 266 254 0 0 282 254 0 0 267 255 0 0 283 255 0 0 284 256 0 0 268 256 0 0 285 257 0 0 269 257 0 0 286 258 0 0 270 258 0 0 287 259 0 0 271 259 0 0 272 260 0 0 276 260 0 0 273 261 0 0 277 261 0 0 278 262 0 0 274 262 0 0 279 263 0 0 275 263 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 48 12 {0 0 0} 0 1 60 12 {0 0 0} 0 2 36 12 {0 0 0} 0 3 28 12 {0 0 0} 0 4 49 13 {0 0 0} 0 5 61 13 {0 0 0} 0 6 37 13 {0 0 0} 0 7 29 13 {0 0 0} 0 8 38 14 {0 0 0} 0 9 50 14 {0 0 0} 0 10 62 14 {0 0 0} 0 11 30 14 {0 0 0} 0 12 39 15 {0 0 0} 0 13 51 15 {0 0 0} 0 14 63 15 {0 0 0} 0 15 31 15 {0 0 0} 0 16 32 16 {0 0 0} 0 17 40 16 {0 0 0} 0 18 52 16 {0 0 0} 0 19 64 16 {0 0 0} 0 20 33 17 {0 0 0} 0 21 41 17 {0 0 0} 0 22 53 17 {0 0 0} 0 23 65 17 {0 0 0} 0 24 34 18 {0 0 0} 0 25 54 18 {0 0 0} 0 26 66 18 {0 0 0} 0 27 42 18 {0 0 0} 0 28 35 19 {0 0 0} 0 29 55 19 {0 0 0} 0 30 67 19 {0 0 0} 0 31 43 19 {0 0 0} 0 32 68 20 {0 0 0} 0 33 56 20 {0 0 0} 0 34 44 20 {0 0 0} 0 35 24 20 {0 0 0} 0 36 45 21 {0 0 0} 0 37 57 21 {0 0 0} 0 38 69 21 {0 0 0} 0 39 25 21 {0 0 0} 0 40 26 22 {0 0 0} 0 41 46 22 {0 0 0} 0 42 58 22 {0 0 0} 0 43 70 22 {0 0 0} 0 44 27 23 {0 0 0} 0 45 71 23 {0 0 0} 0 46 59 23 {0 0 0} 0 47 47 23 {0 0 0} 0 48 84 72 {0 0 0} 0 49 96 72 {0 0 0} 0 50 85 73 {0 0 0} 0 51 97 73 {0 0 0} 0 52 86 74 {0 0 0} 0 53 98 74 {0 0 0} 0 54 87 75 {0 0 0} 0 55 99 75 {0 0 0} 0 56 88 76 {0 0 0} 0 57 100 76 {0 0 0} 0 58 89 77 {0 0 0} 0 59 101 77 {0 0 0} 0 60 90 78 {0 0 0} 0 61 102 78 {0 0 0} 0 62 91 79 {0 0 0} 0 63 103 79 {0 0 0} 0 64 92 80 {0 0 0} 0 65 104 80 {0 0 0} 0 66 93 81 {0 0 0} 0 67 105 81 {0 0 0} 0 68 94 82 {0 0 0} 0 69 106 82 {0 0 0} 0 70 95 83 {0 0 0} 0 71 107 83 {0 0 0} 0 72 120 108 {0 0 0} 0 73 132 108 {0 0 0} 0 74 121 109 {0 0 0} 0 75 133 109 {0 0 0} 0 76 122 110 {0 0 0} 0 77 134 110 {0 0 0} 0 78 123 111 {0 0 0} 0 79 135 111 {0 0 0} 0 80 124 112 {0 0 0} 0 81 136 112 {0 0 0} 0 82 125 113 {0 0 0} 0 83 137 113 {0 0 0} 0 84 126 114 {0 0 0} 0 85 138 114 {0 0 0} 0 86 127 115 {0 0 0} 0 87 139 115 {0 0 0} 0 88 128 116 {1 0 0} 0 89 140 116 {0 0 0} 0 90 141 117 {0 0 0} 0 91 129 117 {-1 0 0} 0 92 142 118 {0 0 0} 0 93 130 118 {-1 0 0} 0 94 131 119 {1 0 0} 0 95 143 119 {0 0 0} 0 96 168 144 {0 1 0} 0 97 156 144 {0 0 0} 0 98 157 145 {0 0 0} 0 99 169 145 {0 0 0} 0 100 158 146 {0 0 0} 0 101 170 146 {0 -1 0} 0 102 171 147 {0 0 0} 0 103 159 147 {0 0 0} 0 104 172 148 {0 1 0} 0 105 160 148 {0 0 0} 0 106 173 149 {0 1 0} 0 107 161 149 {0 0 0} 0 108 162 150 {0 0 0} 0 109 174 150 {0 0 0} 0 110 163 151 {0 0 0} 0 111 175 151 {0 0 0} 0 112 164 152 {0 0 0} 0 113 176 152 {0 -1 0} 0 114 165 153 {0 0 0} 0 115 177 153 {0 -1 0} 0 116 178 154 {0 0 0} 0 117 166 154 {0 0 0} 0 118 179 155 {0 0 0} 0 119 167 155 {0 0 0} 0 120 192 180 {0 0 0} 0 121 204 180 {0 0 0} 0 122 193 181 {0 0 0} 0 123 205 181 {0 0 0} 0 124 194 182 {0 0 0} 0 125 206 182 {0 0 0} 0 126 195 183 {0 0 0} 0 127 207 183 {0 0 0} 0 128 196 184 {0 0 0} 0 129 208 184 {0 0 0} 0 130 197 185 {0 0 0} 0 131 209 185 {0 0 0} 0 132 210 186 {0 0 0} 0 133 198 186 {0 0 0} 0 134 211 187 {0 0 0} 0 135 199 187 {0 0 0} 0 136 212 188 {0 0 0} 0 137 200 188 {0 0 0} 0 138 213 189 {0 0 0} 0 139 201 189 {0 0 0} 0 140 202 190 {0 0 0} 0 141 214 190 {0 0 0} 0 142 203 191 {0 0 0} 0 143 215 191 {0 0 0} 0 144 240 216 {0 0 0} 0 145 228 216 {0 0 0} 0 146 241 217 {0 0 0} 0 147 229 217 {0 0 0} 0 148 230 218 {0 0 0} 0 149 242 218 {0 0 0} 0 150 231 219 {0 0 0} 0 151 243 219 {0 0 0} 0 152 232 220 {0 0 0} 0 153 244 220 {0 0 0} 0 154 233 221 {0 0 0} 0 155 245 221 {0 0 0} 0 156 246 222 {0 0 0} 0 157 234 222 {0 0 0} 0 158 247 223 {0 0 0} 0 159 235 223 {0 0 0} 0 160 236 224 {0 0 0} 0 161 248 224 {0 0 0} 0 162 237 225 {0 0 0} 0 163 249 225 {0 0 0} 0 164 238 226 {0 0 0} 0 165 250 226 {0 0 0} 0 166 239 227 {0 0 0} 0 167 251 227 {0 0 0} 0 168 264 252 {0 0 0} 0 169 280 252 {0 0 0} 0 170 265 253 {0 0 0} 0 171 281 253 {0 0 0} 0 172 266 254 {0 0 0} 0 173 282 254 {0 0 0} 0 174 267 255 {0 0 0} 0 175 283 255 {0 0 0} 0 176 284 256 {0 0 0} 0 177 268 256 {0 0 0} 0 178 285 257 {0 0 0} 0 179 269 257 {0 0 0} 0 180 286 258 {0 0 0} 0 181 270 258 {0 0 0} 0 182 287 259 {0 0 0} 0 183 271 259 {0 0 0} 0 184 272 260 {0 0 0} 0 185 276 260 {0 0 0} 0 186 273 261 {0 0 0} 0 187 277 261 {0 0 0} 0 188 278 262 {0 0 0} 0 189 274 262 {0 0 0} 0 190 279 263 {0 0 0} 0 191 275 263 {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