#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 {4.13246e-05 0.99999865685 0.500022} Mg2 1 0.0 1 12 {} mg+ 2.0001000000000002 {6.62003e-05 0.500009 0.500045} Mg4 2 0.0 1 12 {} mg+ 2.0001000000000002 {0.552512 0.00498592 0.369904} Mg5 3 0.0 1 12 {} mg+ 2.0001000000000002 {0.447563 0.995013 0.630133} Mg6 4 0.0 1 12 {} mg+ 2.0001000000000002 {0.447494 0.495029 0.369925} Mg7 5 0.0 1 12 {} mg+ 2.0001000000000002 {0.552656 0.504979 0.630164} Mg8 6 0.0 1 12 {} mg+ 2.0001000000000002 {0.9999224934 0.25003 0.501871} Mg9 7 0.0 1 12 {} mg+ 2.0001000000000002 {0.00015 0.749985 0.498198} Mg12 8 0.0 1 12 {} mg+ 2.0001000000000002 {0.499894 0.24999 0.352785} Mg13 9 0.0 1 12 {} mg+ 2.0001000000000002 {0.499963 0.249969 0.610887} Mg14 10 0.0 1 12 {} mg+ 2.0001000000000002 {0.500057 0.750011 0.389182} Mg15 11 0.0 1 12 {} mg+ 2.0001000000000002 {0.500154 0.749997 0.647283} Mg16 12 0.0 1 16 {} s4o- 1.6388 {0.868523 0.140594 0.369201} S1 13 0.0 1 16 {} s4o- 1.6388 {0.808246 0.105629 0.608663} S2 14 0.0 1 16 {} s4o- 1.6388 {0.131416 0.359417 0.369274} S3 15 0.0 1 16 {} s4o- 1.6388 {0.19178 0.39434 0.608779} S4 16 0.0 1 16 {} s4o- 1.6388 {0.191826 0.894363 0.391371} S5 17 0.0 1 16 {} s4o- 1.6388 {0.131552 0.859413 0.630854} S6 18 0.0 1 16 {} s4o- 1.6388 {0.808341 0.605659 0.391305} S7 19 0.0 1 16 {} s4o- 1.6388 {0.868676 0.640598 0.630798} S8 20 0.0 1 16 {} s4o- 1.6388 {0.350325 0.130868 0.486432} S9 21 0.0 1 16 {} s4o- 1.6388 {0.649595 0.369176 0.486524} S11 22 0.0 1 16 {} s4o- 1.6388 {0.649738 0.869136 0.513616} S14 23 0.0 1 16 {} s4o- 1.6388 {0.350516 0.630829 0.513558} S16 24 0.0 1 8 {} o1S- -0.90969999999999995 {0.269177 0.137385 0.534806} O2 25 0.0 1 8 {} o1S- -0.90969999999999995 {0.730751 0.362633 0.5349} O4 26 0.0 1 8 {} o1S- -0.90969999999999995 {0.730873 0.862615 0.46524} O5 27 0.0 1 8 {} o1S- -0.90969999999999995 {0.269347 0.63737 0.465189} O7 28 0.0 1 8 {} o1S- -0.90969999999999995 {0.789877 0.153053 0.416724} O9 29 0.0 1 8 {} o1S- -0.90969999999999995 {0.718525 0.136085 0.642279} O10 30 0.0 1 8 {} o1S- -0.90969999999999995 {0.210114 0.34702 0.4168} O11 31 0.0 1 8 {} o1S- -0.90969999999999995 {0.281517 0.36388 0.642391} O12 32 0.0 1 8 {} o1S- -0.90969999999999995 {0.281542 0.863903 0.357758} O13 33 0.0 1 8 {} o1S- -0.90969999999999995 {0.210206 0.846954 0.583334} O14 34 0.0 1 8 {} o1S- -0.90969999999999995 {0.718595 0.636119 0.357695} O15 35 0.0 1 8 {} o1S- -0.90969999999999995 {0.789982 0.652987 0.583267} O16 36 0.0 1 8 {} o1S- -0.90969999999999995 {0.011143 0.177161 0.366792} O17 37 0.0 1 8 {} o1S- -0.90969999999999995 {0.9592 0.132786 0.60215} O18 38 0.0 1 8 {} o1S- -0.90969999999999995 {0.988768 0.322869 0.366941} O19 39 0.0 1 8 {} o1S- -0.90969999999999995 {0.0408131 0.367166 0.602265} O20 40 0.0 1 8 {} o1S- -0.90969999999999995 {0.0408735 0.867201 0.397897} O21 41 0.0 1 8 {} o1S- -0.90969999999999995 {0.98893 0.822846 0.633258} O22 42 0.0 1 8 {} o1S- -0.90969999999999995 {0.959315 0.632827 0.397809} O23 43 0.0 1 8 {} o1S- -0.90969999999999995 {0.0113145 0.677153 0.633136} O24 44 0.0 1 8 {} o1S- -0.90969999999999995 {0.479882 0.174441 0.485058} O25 45 0.0 1 8 {} o1S- -0.90969999999999995 {0.520061 0.325597 0.485105} O27 46 0.0 1 8 {} o1S- -0.90969999999999995 {0.520176 0.825567 0.515004} O30 47 0.0 1 8 {} o1S- -0.90969999999999995 {0.480036 0.674414 0.514973} O32 48 0.0 1 8 {} o1S- -0.90969999999999995 {0.887775 0.0808214 0.374888} O33 49 0.0 1 8 {} o1S- -0.90969999999999995 {0.799974 0.0478186 0.628256} O34 50 0.0 1 8 {} o1S- -0.90969999999999995 {0.112232 0.419209 0.374892} O35 51 0.0 1 8 {} o1S- -0.90969999999999995 {0.200022 0.452144 0.628363} O36 52 0.0 1 8 {} o1S- -0.90969999999999995 {0.20009 0.952171 0.371774} O37 53 0.0 1 8 {} o1S- -0.90969999999999995 {0.112306 0.919185 0.625165} O38 54 0.0 1 8 {} o1S- -0.90969999999999995 {0.80008 0.547855 0.371722} O39 55 0.0 1 8 {} o1S- -0.90969999999999995 {0.88789 0.580809 0.625185} O40 56 0.0 1 8 {} o1S- -0.90969999999999995 {0.395084 0.0744087 0.487194} O41 57 0.0 1 8 {} o1S- -0.90969999999999995 {0.60484 0.425635 0.487302} O43 58 0.0 1 8 {} o1S- -0.90969999999999995 {0.604993 0.925597 0.51285} O46 59 0.0 1 8 {} o1S- -0.90969999999999995 {0.395295 0.574373 0.512775} O48 60 0.0 1 8 {} o1S- -0.90969999999999995 {0.770374 0.144375 0.324775} O49 61 0.0 1 8 {} o1S- -0.90969999999999995 {0.741105 0.0990779 0.556173} O50 62 0.0 1 8 {} o1S- -0.90969999999999995 {0.229471 0.355545 0.32484} O51 63 0.0 1 8 {} o1S- -0.90969999999999995 {0.258895 0.400885 0.556283} O52 64 0.0 1 8 {} o1S- -0.90969999999999995 {0.258996 0.900925 0.443856} O53 65 0.0 1 8 {} o1S- -0.90969999999999995 {0.229689 0.855627 0.675283} O54 66 0.0 1 8 {} o1S- -0.90969999999999995 {0.741255 0.599116 0.443806} O55 67 0.0 1 8 {} o1S- -0.90969999999999995 {0.770593 0.644461 0.675224} O56 68 0.0 1 8 {} o1S- -0.90969999999999995 {0.25869 0.136738 0.440862} O57 69 0.0 1 8 {} o1S- -0.90969999999999995 {0.741207 0.363353 0.440936} O59 70 0.0 1 8 {} o1S- -0.90969999999999995 {0.741379 0.86327 0.559184} O62 71 0.0 1 8 {} o1S- -0.90969999999999995 {0.25892 0.63665 0.559152} O64 72 0.0 1 8 {} o* -0.85599999999999998 {0.0767054 0.0621664 0.556594} O66 73 0.0 1 8 {} o* -0.85599999999999998 {0.923415 0.437826 0.556612} O68 74 0.0 1 8 {} o* -0.85599999999999998 {0.923372 0.937829 0.443452} O69 75 0.0 1 8 {} o* -0.85599999999999998 {0.076701 0.562186 0.443469} O71 76 0.0 1 8 {} o* -0.85599999999999998 {0.592889 0.0683909 0.424285} O73 77 0.0 1 8 {} o* -0.85599999999999998 {0.518004 0.0688039 0.675683} O74 78 0.0 1 8 {} o* -0.85599999999999998 {0.406999 0.431683 0.424366} O75 79 0.0 1 8 {} o* -0.85599999999999998 {0.482265 0.43117 0.675737} O76 80 0.0 1 8 {} o* -0.85599999999999998 {0.482104 0.931177 0.324375} O77 81 0.0 1 8 {} o* -0.85599999999999998 {0.40716 0.931618 0.575752} O78 82 0.0 1 8 {} o* -0.85599999999999998 {0.517899 0.568808 0.324329} O79 83 0.0 1 8 {} o* -0.85599999999999998 {0.593092 0.568332 0.575736} O80 84 0.0 1 1 {} hw 0.42799999999999999 {0.158709 0.0934806 0.547993} H2 85 0.0 1 1 {} hw 0.42799999999999999 {0.841367 0.406521 0.548051} H4 86 0.0 1 1 {} hw 0.42799999999999999 {0.841356 0.906521 0.452053} H5 87 0.0 1 1 {} hw 0.42799999999999999 {0.158744 0.593493 0.452033} H7 88 0.0 1 1 {} hw 0.42799999999999999 {0.666829 0.102727 0.427757} H9 89 0.0 1 1 {} hw 0.42799999999999999 {0.601597 0.0967879 0.661712} H10 90 0.0 1 1 {} hw 0.42799999999999999 {0.333002 0.397361 0.427825} H11 91 0.0 1 1 {} hw 0.42799999999999999 {0.398543 0.403222 0.661824} H12 92 0.0 1 1 {} hw 0.42799999999999999 {0.398499 0.903199 0.338346} H13 93 0.0 1 1 {} hw 0.42799999999999999 {0.33323 0.897278 0.572285} H14 94 0.0 1 1 {} hw 0.42799999999999999 {0.60161 0.59676 0.33824} H15 95 0.0 1 1 {} hw 0.42799999999999999 {0.667106 0.602647 0.572268} H16 96 0.0 1 1 {} hw 0.42799999999999999 {0.0259634 0.0868945 0.57828} H18 97 0.0 1 1 {} hw 0.42799999999999999 {0.97412 0.413119 0.578331} H20 98 0.0 1 1 {} hw 0.42799999999999999 {0.974111 0.913098 0.421767} H21 99 0.0 1 1 {} hw 0.42799999999999999 {0.0260013 0.5869 0.421754} H23 100 0.0 1 1 {} hw 0.42799999999999999 {0.525667 0.0753828 0.451612} H25 101 0.0 1 1 {} hw 0.42799999999999999 {0.529189 0.0813286 0.710852} H26 102 0.0 1 1 {} hw 0.42799999999999999 {0.474158 0.424679 0.451703} H27 103 0.0 1 1 {} hw 0.42799999999999999 {0.471448 0.418573 0.710895} H28 104 0.0 1 1 {} hw 0.42799999999999999 {0.470947 0.918637 0.289209} H29 105 0.0 1 1 {} hw 0.42799999999999999 {0.474391 0.924629 0.548429} H30 106 0.0 1 1 {} hw 0.42799999999999999 {0.52869 0.581422 0.289177} H31 107 0.0 1 1 {} hw 0.42799999999999999 {0.525961 0.57533 0.548387} H32 108 0.0 1 8 {} o* -0.85599999999999998 {0.624544 0.0553183 0.305344} O81 109 0.0 1 8 {} o* -0.85599999999999998 {0.500755 0.0495897 0.567694} O82 110 0.0 1 8 {} o* -0.85599999999999998 {0.375648 0.444542 0.305456} O83 111 0.0 1 8 {} o* -0.85599999999999998 {0.499243 0.450373 0.567783} O84 112 0.0 1 8 {} o* -0.85599999999999998 {0.499345 0.950417 0.432349} O85 113 0.0 1 8 {} o* -0.85599999999999998 {0.375562 0.944675 0.694684} O86 114 0.0 1 8 {} o* -0.85599999999999998 {0.500906 0.549647 0.432297} O87 115 0.0 1 8 {} o* -0.85599999999999998 {0.624559 0.555441 0.694649} O88 116 0.0 1 8 {} o* -0.85599999999999998 {0.0409673 0.0620184 0.444078} O89 117 0.0 1 8 {} o* -0.85599999999999998 {0.958982 0.438038 0.444061} O91 118 0.0 1 8 {} o* -0.85599999999999998 {0.959117 0.937996 0.555981} O94 119 0.0 1 8 {} o* -0.85599999999999998 {0.0411382 0.561983 0.556006} O96 120 0.0 1 1 {} hw 0.42799999999999999 {0.628553 0.0598088 0.268607} H33 121 0.0 1 1 {} hw 0.42799999999999999 {0.45678 0.0584897 0.534309} H34 122 0.0 1 1 {} hw 0.42799999999999999 {0.372932 0.439766 0.268743} H35 123 0.0 1 1 {} hw 0.42799999999999999 {0.543198 0.441494 0.534385} H36 124 0.0 1 1 {} hw 0.42799999999999999 {0.543333 0.941522 0.465733} H37 125 0.0 1 1 {} hw 0.42799999999999999 {0.371719 0.940157 0.73142} H38 126 0.0 1 1 {} hw 0.42799999999999999 {0.456946 0.558524 0.465696} H39 127 0.0 1 1 {} hw 0.42799999999999999 {0.62763 0.560157 0.731368} H40 128 0.0 1 1 {} hw 0.42799999999999999 {0.981731 0.0711519 0.414053} H41 129 0.0 1 1 {} hw 0.42799999999999999 {0.0181497 0.428892 0.414018} H43 130 0.0 1 1 {} hw 0.42799999999999999 {0.0183513 0.928864 0.58601} H46 131 0.0 1 1 {} hw 0.42799999999999999 {0.981984 0.57114 0.586041} H48 132 0.0 1 1 {} hw 0.42799999999999999 {0.688601 0.0932177 0.313303} H49 133 0.0 1 1 {} hw 0.42799999999999999 {0.597297 0.0729678 0.560574} H50 134 0.0 1 1 {} hw 0.42799999999999999 {0.311286 0.406715 0.313408} H51 135 0.0 1 1 {} hw 0.42799999999999999 {0.402701 0.426988 0.560671} H52 136 0.0 1 1 {} hw 0.42799999999999999 {0.402817 0.927027 0.439471} H53 137 0.0 1 1 {} hw 0.42799999999999999 {0.311453 0.906784 0.686731} H54 138 0.0 1 1 {} hw 0.42799999999999999 {0.597452 0.573025 0.439417} H55 139 0.0 1 1 {} hw 0.42799999999999999 {0.688812 0.593288 0.686682} H56 140 0.0 1 1 {} hw 0.42799999999999999 {0.123911 0.0927908 0.438014} H57 141 0.0 1 1 {} hw 0.42799999999999999 {0.876006 0.407266 0.438041} H59 142 0.0 1 1 {} hw 0.42799999999999999 {0.876174 0.907224 0.562038} H62 143 0.0 1 1 {} hw 0.42799999999999999 {0.124144 0.59274 0.562032} H64 144 0.0 1 8 {} o* -0.85599999999999998 {0.794116 0.0136294 0.509405} O98 145 0.0 1 8 {} o* -0.85599999999999998 {0.205953 0.486329 0.509444} O100 146 0.0 1 8 {} o* -0.85599999999999998 {0.205955 0.986373 0.490622} O101 147 0.0 1 8 {} o* -0.85599999999999998 {0.794152 0.513671 0.490643} O103 148 0.0 1 8 {} o* -0.85599999999999998 {0.359011 0.0315286 0.359611} O105 149 0.0 1 8 {} o* -0.85599999999999998 {0.240492 0.0119019 0.625238} O106 150 0.0 1 8 {} o* -0.85599999999999998 {0.641059 0.468498 0.359735} O107 151 0.0 1 8 {} o* -0.85599999999999998 {0.759718 0.488103 0.625239} O108 152 0.0 1 8 {} o* -0.85599999999999998 {0.759601 0.988105 0.374801} O109 153 0.0 1 8 {} o* -0.85599999999999998 {0.641076 0.968467 0.640402} O110 154 0.0 1 8 {} o* -0.85599999999999998 {0.240442 0.511909 0.37485} O111 155 0.0 1 8 {} o* -0.85599999999999998 {0.359093 0.531493 0.640402} O112 156 0.0 1 1 {} hw 0.42799999999999999 {0.761274 0.0457415 0.527016} H66 157 0.0 1 1 {} hw 0.42799999999999999 {0.238742 0.454228 0.527092} H68 158 0.0 1 1 {} hw 0.42799999999999999 {0.238799 0.954263 0.473008} H69 159 0.0 1 1 {} hw 0.42799999999999999 {0.761372 0.545777 0.472998} H71 160 0.0 1 1 {} hw 0.42799999999999999 {0.295292 0.0584157 0.36247} H73 161 0.0 1 1 {} hw 0.42799999999999999 {0.170277 0.0299246 0.607644} H74 162 0.0 1 1 {} hw 0.42799999999999999 {0.704745 0.441615 0.362757} H75 163 0.0 1 1 {} hw 0.42799999999999999 {0.829931 0.470089 0.607631} H76 164 0.0 1 1 {} hw 0.42799999999999999 {0.829813 0.970075 0.392389} H77 165 0.0 1 1 {} hw 0.42799999999999999 {0.704818 0.941593 0.637494} H78 166 0.0 1 1 {} hw 0.42799999999999999 {0.170221 0.529919 0.392456} H79 167 0.0 1 1 {} hw 0.42799999999999999 {0.295431 0.55839 0.637439} H80 168 0.0 1 1 {} hw 0.42799999999999999 {0.707776 0.984143 0.513449} H82 169 0.0 1 1 {} hw 0.42799999999999999 {0.292335 0.515793 0.513445} H84 170 0.0 1 1 {} hw 0.42799999999999999 {0.292292 0.0158619 0.486581} H85 171 0.0 1 1 {} hw 0.42799999999999999 {0.707771 0.484203 0.486643} H87 172 0.0 1 1 {} hw 0.42799999999999999 {0.276485 0.994472 0.364262} H89 173 0.0 1 1 {} hw 0.42799999999999999 {0.177045 0.972242 0.627348} H90 174 0.0 1 1 {} hw 0.42799999999999999 {0.723604 0.505562 0.3643} H91 175 0.0 1 1 {} hw 0.42799999999999999 {0.823168 0.527766 0.627351} H92 176 0.0 1 1 {} hw 0.42799999999999999 {0.823045 0.0277671 0.372698} H93 177 0.0 1 1 {} hw 0.42799999999999999 {0.723609 0.00553746 0.635755} H94 178 0.0 1 1 {} hw 0.42799999999999999 {0.176986 0.472246 0.372728} H95 179 0.0 1 1 {} hw 0.42799999999999999 {0.276541 0.494453 0.635812} H96 180 0.0 1 8 {} o* -0.85599999999999998 {0.901001 0.294763 0.555226} O114 181 0.0 1 8 {} o* -0.85599999999999998 {0.0988884 0.20518 0.55511} O116 182 0.0 1 8 {} o* -0.85599999999999998 {0.0990526 0.705234 0.444856} O117 183 0.0 1 8 {} o* -0.85599999999999998 {0.901137 0.794815 0.444947} O119 184 0.0 1 8 {} o* -0.85599999999999998 {0.407907 0.293662 0.407309} O121 185 0.0 1 8 {} o* -0.85599999999999998 {0.350781 0.276203 0.660771} O122 186 0.0 1 8 {} o* -0.85599999999999998 {0.591965 0.206306 0.407256} O123 187 0.0 1 8 {} o* -0.85599999999999998 {0.648983 0.223672 0.660779} O124 188 0.0 1 8 {} o* -0.85599999999999998 {0.64924 0.723779 0.339294} O125 189 0.0 1 8 {} o* -0.85599999999999998 {0.592142 0.706311 0.592771} O126 190 0.0 1 8 {} o* -0.85599999999999998 {0.351016 0.776302 0.339287} O127 191 0.0 1 8 {} o* -0.85599999999999998 {0.408075 0.793664 0.592794} O128 192 0.0 1 1 {} hw 0.42799999999999999 {0.827684 0.318125 0.548062} H98 193 0.0 1 1 {} hw 0.42799999999999999 {0.17222 0.18182 0.547933} H100 194 0.0 1 1 {} hw 0.42799999999999999 {0.172386 0.681878 0.452025} H101 195 0.0 1 1 {} hw 0.42799999999999999 {0.827799 0.818171 0.452116} H103 196 0.0 1 1 {} hw 0.42799999999999999 {0.323371 0.312465 0.411277} H105 197 0.0 1 1 {} hw 0.42799999999999999 {0.321477 0.314652 0.652689} H106 198 0.0 1 1 {} hw 0.42799999999999999 {0.676566 0.187538 0.411227} H107 199 0.0 1 1 {} hw 0.42799999999999999 {0.678418 0.18526 0.652627} H108 200 0.0 1 1 {} hw 0.42799999999999999 {0.678596 0.685342 0.347388} H109 201 0.0 1 1 {} hw 0.42799999999999999 {0.676684 0.687515 0.588797} H110 202 0.0 1 1 {} hw 0.42799999999999999 {0.321613 0.814724 0.347422} H111 203 0.0 1 1 {} hw 0.42799999999999999 {0.323478 0.812437 0.588829} H112 204 0.0 1 1 {} hw 0.42799999999999999 {0.960845 0.324334 0.578832} H114 205 0.0 1 1 {} hw 0.42799999999999999 {0.03906 0.175591 0.578713} H116 206 0.0 1 1 {} hw 0.42799999999999999 {0.039228 0.675658 0.421247} H117 207 0.0 1 1 {} hw 0.42799999999999999 {0.960979 0.824396 0.421339} H119 208 0.0 1 1 {} hw 0.42799999999999999 {0.452428 0.306061 0.442073} H121 209 0.0 1 1 {} hw 0.42799999999999999 {0.261411 0.259781 0.676362} H122 210 0.0 1 1 {} hw 0.42799999999999999 {0.547512 0.193934 0.442037} H123 211 0.0 1 1 {} hw 0.42799999999999999 {0.73822 0.240064 0.67648} H124 212 0.0 1 1 {} hw 0.42799999999999999 {0.738584 0.740214 0.323695} H125 213 0.0 1 1 {} hw 0.42799999999999999 {0.547629 0.693929 0.557998} H126 214 0.0 1 1 {} hw 0.42799999999999999 {0.261751 0.759913 0.323602} H127 215 0.0 1 1 {} hw 0.42799999999999999 {0.452562 0.806054 0.55802} H128 216 0.0 1 8 {} o* -0.85599999999999998 {0.381892 0.289507 0.299046} O129 217 0.0 1 8 {} o* -0.85599999999999998 {0.384779 0.278303 0.551942} O130 218 0.0 1 8 {} o* -0.85599999999999998 {0.617841 0.210411 0.299058} O131 219 0.0 1 8 {} o* -0.85599999999999998 {0.61514 0.221702 0.551913} O132 220 0.0 1 8 {} o* -0.85599999999999998 {0.615269 0.721704 0.448125} O133 221 0.0 1 8 {} o* -0.85599999999999998 {0.618168 0.71049 0.701026} O134 222 0.0 1 8 {} o* -0.85599999999999998 {0.384895 0.778298 0.448151} O135 223 0.0 1 8 {} o* -0.85599999999999998 {0.38222 0.789588 0.700999} O136 224 0.0 1 8 {} o* -0.85599999999999998 {0.896952 0.290194 0.447243} O137 225 0.0 1 8 {} o* -0.85599999999999998 {0.102795 0.209921 0.447142} O139 226 0.0 1 8 {} o* -0.85599999999999998 {0.103156 0.709828 0.552827} O142 227 0.0 1 8 {} o* -0.85599999999999998 {0.897272 0.790097 0.552917} O144 228 0.0 1 1 {} hw 0.42799999999999999 {0.323352 0.27836 0.269325} H129 229 0.0 1 1 {} hw 0.42799999999999999 {0.444175 0.297495 0.521644} H130 230 0.0 1 1 {} hw 0.42799999999999999 {0.675903 0.221322 0.269177} H131 231 0.0 1 1 {} hw 0.42799999999999999 {0.555752 0.20253 0.521605} H132 232 0.0 1 1 {} hw 0.42799999999999999 {0.555898 0.702518 0.478429} H133 233 0.0 1 1 {} hw 0.42799999999999999 {0.676668 0.721603 0.730762} H134 234 0.0 1 1 {} hw 0.42799999999999999 {0.44428 0.79747 0.478457} H135 235 0.0 1 1 {} hw 0.42799999999999999 {0.324114 0.778651 0.730864} H136 236 0.0 1 1 {} hw 0.42799999999999999 {0.936572 0.300421 0.410941} H137 237 0.0 1 1 {} hw 0.42799999999999999 {0.06323 0.199713 0.41084} H139 238 0.0 1 1 {} hw 0.42799999999999999 {0.0635327 0.699611 0.589127} H142 239 0.0 1 1 {} hw 0.42799999999999999 {0.936838 0.800318 0.58922} H144 240 0.0 1 1 {} hw 0.42799999999999999 {0.32173 0.31782 0.311755} H145 241 0.0 1 1 {} hw 0.42799999999999999 {0.296038 0.288114 0.539417} H146 242 0.0 1 1 {} hw 0.42799999999999999 {0.678083 0.182126 0.311771} H147 243 0.0 1 1 {} hw 0.42799999999999999 {0.703897 0.211927 0.539359} H148 244 0.0 1 1 {} hw 0.42799999999999999 {0.704022 0.711911 0.460656} H149 245 0.0 1 1 {} hw 0.42799999999999999 {0.678336 0.682183 0.688309} H150 246 0.0 1 1 {} hw 0.42799999999999999 {0.296153 0.788098 0.460692} H151 247 0.0 1 1 {} hw 0.42799999999999999 {0.321995 0.817879 0.68829} H152 248 0.0 1 1 {} hw 0.42799999999999999 {0.829869 0.31739 0.44586} H153 249 0.0 1 1 {} hw 0.42799999999999999 {0.169858 0.182722 0.445773} H155 250 0.0 1 1 {} hw 0.42799999999999999 {0.170222 0.682633 0.554217} H158 251 0.0 1 1 {} hw 0.42799999999999999 {0.830186 0.81729 0.554281} H160 252 0.0 1 8 {} o* -0.85599999999999998 {0.307731 0.186899 0.358134} O145 253 0.0 1 8 {} o* -0.85599999999999998 {0.381776 0.167506 0.614723} O146 254 0.0 1 8 {} o* -0.85599999999999998 {0.691895 0.313121 0.358211} O147 255 0.0 1 8 {} o* -0.85599999999999998 {0.618122 0.332435 0.614822} O148 256 0.0 1 8 {} o* -0.85599999999999998 {0.618253 0.832473 0.385328} O149 257 0.0 1 8 {} o* -0.85599999999999998 {0.692298 0.813083 0.641908} O150 258 0.0 1 8 {} o* -0.85599999999999998 {0.381935 0.66754 0.385255} O151 259 0.0 1 8 {} o* -0.85599999999999998 {0.308146 0.686865 0.641883} O152 260 0.0 1 8 {} o* -0.85599999999999998 {0.82845 0.182567 0.503357} O153 261 0.0 1 8 {} o* -0.85599999999999998 {0.171392 0.317491 0.503426} O155 262 0.0 1 8 {} o* -0.85599999999999998 {0.171588 0.817465 0.496691} O158 263 0.0 1 8 {} o* -0.85599999999999998 {0.828671 0.682536 0.496654} O160 264 0.0 1 1 {} hw 0.42799999999999999 {0.205649 0.185545 0.351737} H161 265 0.0 1 1 {} hw 0.42799999999999999 {0.332361 0.153714 0.581409} H162 266 0.0 1 1 {} hw 0.42799999999999999 {0.793946 0.31447 0.351793} H163 267 0.0 1 1 {} hw 0.42799999999999999 {0.667612 0.346266 0.581537} H164 268 0.0 1 1 {} hw 0.42799999999999999 {0.667678 0.846268 0.41864} H165 269 0.0 1 1 {} hw 0.42799999999999999 {0.794364 0.81443 0.648321} H166 270 0.0 1 1 {} hw 0.42799999999999999 {0.332471 0.653714 0.418547} H167 271 0.0 1 1 {} hw 0.42799999999999999 {0.206092 0.685525 0.648287} H168 272 0.0 1 1 {} hw 0.42799999999999999 {0.8085 0.167337 0.466903} H169 273 0.0 1 1 {} hw 0.42799999999999999 {0.19142 0.332754 0.466985} H171 274 0.0 1 1 {} hw 0.42799999999999999 {0.191564 0.832697 0.533142} H174 275 0.0 1 1 {} hw 0.42799999999999999 {0.808657 0.667272 0.533095} H176 276 0.0 1 1 {} hw 0.42799999999999999 {0.791673 0.146169 0.522076} H178 277 0.0 1 1 {} hw 0.42799999999999999 {0.208212 0.353861 0.522187} H180 278 0.0 1 1 {} hw 0.42799999999999999 {0.208383 0.853854 0.477961} H181 279 0.0 1 1 {} hw 0.42799999999999999 {0.791877 0.646159 0.477901} H183 280 0.0 1 1 {} hw 0.42799999999999999 {0.292441 0.164089 0.390627} H185 281 0.0 1 1 {} hw 0.42799999999999999 {0.378255 0.130671 0.630184} H186 282 0.0 1 1 {} hw 0.42799999999999999 {0.707207 0.335938 0.390689} H187 283 0.0 1 1 {} hw 0.42799999999999999 {0.62136 0.36925 0.630283} H188 284 0.0 1 1 {} hw 0.42799999999999999 {0.621749 0.869303 0.369863} H189 285 0.0 1 1 {} hw 0.42799999999999999 {0.707616 0.835894 0.609416} H190 286 0.0 1 1 {} hw 0.42799999999999999 {0.378712 0.630722 0.369801} H191 287 0.0 1 1 {} hw 0.42799999999999999 {0.292841 0.664046 0.609405} 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 {-1 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 {1 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 {1 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 {-1 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