#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 {0.00605019802496 0.999562215092 0.522132365841} Mg1 1 0.0 1 12 {} mg+ 2.0001000000000002 {0.00437741490733 0.499055442217 0.51903231744} Mg2 2 0.0 1 12 {} mg+ 2.0001000000000002 {0.500530341079 0.999500498838 0.384252745794} Mg3 3 0.0 1 12 {} mg+ 2.0001000000000002 {0.500634053146 0.99960149266 0.655994187881} Mg4 4 0.0 1 12 {} mg+ 2.0001000000000002 {0.500331858634 0.499954846074 0.384824145685} Mg5 5 0.0 1 12 {} mg+ 2.0001000000000002 {0.501118263443 0.500351537497 0.656950993638} Mg6 6 0.0 1 12 {} mg+ 2.0001000000000002 {0.97778325405 0.250413635193 0.50616130566} Mg7 7 0.0 1 12 {} mg+ 2.0001000000000002 {0.0158076787793 0.746423328804 0.534865429492} Mg8 8 0.0 1 12 {} mg+ 2.0001000000000002 {0.479078954206 0.256491107457 0.369354312493} Mg9 9 0.0 1 12 {} mg+ 2.0001000000000002 {0.478943777826 0.25667450146 0.64134789698} Mg10 10 0.0 1 12 {} mg+ 2.0001000000000002 {0.516910179854 0.746890355341 0.398652637143} Mg11 11 0.0 1 12 {} mg+ 2.0001000000000002 {0.517071886346 0.74693031189 0.670624077433} Mg12 12 0.0 1 16 {} s4o- 1.6388 {0.843989266336 0.133234807319 0.368542204256} S1 13 0.0 1 16 {} s4o- 1.6388 {0.845022349011 0.131649342675 0.654629813501} S2 14 0.0 1 16 {} s4o- 1.6388 {0.112095024784 0.371059687226 0.36166010557} S3 15 0.0 1 16 {} s4o- 1.6388 {0.114529754954 0.369478029974 0.648069927436} S4 16 0.0 1 16 {} s4o- 1.6388 {0.161079003311 0.863461818141 0.386884532373} S5 17 0.0 1 16 {} s4o- 1.6388 {0.162127750576 0.863170960747 0.67304601643} S6 18 0.0 1 16 {} s4o- 1.6388 {0.891984960856 0.627381419888 0.391796337871} S7 19 0.0 1 16 {} s4o- 1.6388 {0.895290294525 0.625605145927 0.678655400635} S8 20 0.0 1 16 {} s4o- 1.6388 {0.328924744935 0.135747702684 0.507365583671} S9 21 0.0 1 16 {} s4o- 1.6388 {0.625732303557 0.376629517926 0.507473188417} S10 22 0.0 1 16 {} s4o- 1.6388 {0.674122329244 0.866057549772 0.530150382974} S11 23 0.0 1 16 {} s4o- 1.6388 {0.377108275452 0.625763880571 0.53562488229} S12 24 0.0 1 8 {} o1S- -0.90969999999999995 {0.223991445396 0.142986420953 0.559689642982} O2 25 0.0 1 8 {} o1S- -0.90969999999999995 {0.73030470539 0.367298195395 0.559292797661} O4 26 0.0 1 8 {} o1S- -0.90969999999999995 {0.777561702866 0.858739554071 0.477400303723} O5 27 0.0 1 8 {} o1S- -0.90969999999999995 {0.270198380641 0.633124365201 0.483961188913} O7 28 0.0 1 8 {} o1S- -0.90969999999999995 {0.743968545909 0.142231370024 0.421875931476} O9 29 0.0 1 8 {} o1S- -0.90969999999999995 {0.732479603161 0.14109751551 0.703972151525} O10 30 0.0 1 8 {} o1S- -0.90969999999999995 {0.211213399546 0.365336976469 0.416066318135} O11 31 0.0 1 8 {} o1S- -0.90969999999999995 {0.226021503643 0.362831424049 0.698566882239} O12 32 0.0 1 8 {} o1S- -0.90969999999999995 {0.266910009349 0.856768152883 0.334580700242} O13 33 0.0 1 8 {} o1S- -0.90969999999999995 {0.25985549837 0.857624325646 0.61821141404} O14 34 0.0 1 8 {} o1S- -0.90969999999999995 {0.776621921196 0.634712910972 0.342792005065} O15 35 0.0 1 8 {} o1S- -0.90969999999999995 {0.793041932501 0.633233126653 0.625584332067} O16 36 0.0 1 8 {} o1S- -0.90969999999999995 {0.979283027758 0.187401134714 0.362849680916} O17 37 0.0 1 8 {} o1S- -0.90969999999999995 {0.980827809511 0.185927631458 0.652379927569} O18 38 0.0 1 8 {} o1S- -0.90969999999999995 {0.986127960302 0.313832380874 0.355223370593} O19 39 0.0 1 8 {} o1S- -0.90969999999999995 {0.985028026361 0.313026587493 0.645273614559} O20 40 0.0 1 8 {} o1S- -0.90969999999999995 {0.0247520799406 0.809356582909 0.388576494118} O21 41 0.0 1 8 {} o1S- -0.90969999999999995 {0.0282523217282 0.808306200289 0.677064000704} O22 42 0.0 1 8 {} o1S- -0.90969999999999995 {0.0186417467276 0.684682604717 0.395411383605} O23 43 0.0 1 8 {} o1S- -0.90969999999999995 {0.0180013241182 0.683470395309 0.687177295129} O24 44 0.0 1 8 {} o1S- -0.90969999999999995 {0.462286316732 0.19070331283 0.503836894623} O25 45 0.0 1 8 {} o1S- -0.90969999999999995 {0.489718476608 0.322686698922 0.503140366661} O26 46 0.0 1 8 {} o1S- -0.90969999999999995 {0.537615229534 0.812238949077 0.532927216856} O27 47 0.0 1 8 {} o1S- -0.90969999999999995 {0.506685102514 0.681954027989 0.540237221643} O29 48 0.0 1 8 {} o1S- -0.90969999999999995 {0.910402861517 0.0748505913076 0.376061999284} O30 49 0.0 1 8 {} o1S- -0.90969999999999995 {0.909795639863 0.0735138503204 0.666086068058} O31 50 0.0 1 8 {} o1S- -0.90969999999999995 {0.0333606565468 0.426649693557 0.367874776114} O32 51 0.0 1 8 {} o1S- -0.90969999999999995 {0.0410295394611 0.425821074973 0.658168482898} O33 52 0.0 1 8 {} o1S- -0.90969999999999995 {0.0963827939165 0.92236247109 0.380739652606} O34 53 0.0 1 8 {} o1S- -0.90969999999999995 {0.0938637107246 0.921496338639 0.669651833573} O35 54 0.0 1 8 {} o1S- -0.90969999999999995 {0.968726911603 0.572413893906 0.378755485269} O36 55 0.0 1 8 {} o1S- -0.90969999999999995 {0.978115289096 0.571637918921 0.668553084613} O37 56 0.0 1 8 {} o1S- -0.90969999999999995 {0.397536565099 0.0780063416982 0.514897410196} O38 57 0.0 1 8 {} o1S- -0.90969999999999995 {0.560990378156 0.435116485904 0.516457134283} O39 58 0.0 1 8 {} o1S- -0.90969999999999995 {0.610019891993 0.92497068652 0.524018895937} O40 59 0.0 1 8 {} o1S- -0.90969999999999995 {0.450659055706 0.569413253138 0.52614098238} O41 60 0.0 1 8 {} o1S- -0.90969999999999995 {0.742437192652 0.128494977368 0.313308929009} O42 61 0.0 1 8 {} o1S- -0.90969999999999995 {0.757138722055 0.126092342746 0.596185610815} O43 62 0.0 1 8 {} o1S- -0.90969999999999995 {0.217598866919 0.378416426351 0.307413151956} O44 63 0.0 1 8 {} o1S- -0.90969999999999995 {0.205982706034 0.376213263126 0.590391842809} O45 64 0.0 1 8 {} o1S- -0.90969999999999995 {0.256095893133 0.86534631595 0.443538555496} O46 65 0.0 1 8 {} o1S- -0.90969999999999995 {0.266401995103 0.865241489754 0.727350229112} O47 66 0.0 1 8 {} o1S- -0.90969999999999995 {0.803990170189 0.617747158923 0.450110988255} O48 67 0.0 1 8 {} o1S- -0.90969999999999995 {0.792093901 0.614092068609 0.733364408193} O49 68 0.0 1 8 {} o1S- -0.90969999999999995 {0.231952574652 0.131280377196 0.451060927911} O50 69 0.0 1 8 {} o1S- -0.90969999999999995 {0.722018679455 0.381422279947 0.451022541943} O52 70 0.0 1 8 {} o1S- -0.90969999999999995 {0.771235220608 0.868286481134 0.586250608134} O55 71 0.0 1 8 {} o1S- -0.90969999999999995 {0.280770844579 0.618553587706 0.592117741253} O57 72 0.0 1 8 {} o* -0.85599999999999998 {0.0382066022829 0.0585628570208 0.577966068195} O59 73 0.0 1 8 {} o* -0.85599999999999998 {0.917218955952 0.450722371235 0.574084005652} O61 74 0.0 1 8 {} o* -0.85599999999999998 {0.974279910865 0.941014412413 0.467698410144} O62 75 0.0 1 8 {} o* -0.85599999999999998 {0.0932700486374 0.548206730519 0.463573418223} O64 76 0.0 1 8 {} o* -0.85599999999999998 {0.540588649415 0.0593896982601 0.436176673983} O66 77 0.0 1 8 {} o* -0.85599999999999998 {0.525860919865 0.0591443783972 0.71255835239} O67 78 0.0 1 8 {} o* -0.85599999999999998 {0.404305207068 0.44757085538 0.438829641233} O68 79 0.0 1 8 {} o* -0.85599999999999998 {0.415274469873 0.448127777752 0.714554295528} O69 80 0.0 1 8 {} o* -0.85599999999999998 {0.472630713144 0.939421898026 0.327705978402} O70 81 0.0 1 8 {} o* -0.85599999999999998 {0.462059078311 0.939425691266 0.602875483404} O71 82 0.0 1 8 {} o* -0.85599999999999998 {0.584780287069 0.550597261025 0.326307291323} O72 83 0.0 1 8 {} o* -0.85599999999999998 {0.599237802294 0.550770154659 0.603761742327} O73 84 0.0 1 1 {} hw 0.42799999999999999 {0.120865541836 0.0889926158842 0.569048209439} H2 85 0.0 1 1 {} hw 0.42799999999999999 {0.828123418731 0.423455408174 0.564890175718} H4 86 0.0 1 1 {} hw 0.42799999999999999 {0.889226364683 0.91105855396 0.474994577231} H5 87 0.0 1 1 {} hw 0.42799999999999999 {0.17997691159 0.576395517389 0.473457686647} H7 88 0.0 1 1 {} hw 0.42799999999999999 {0.621576707209 0.0912993097619 0.429862639074} H9 89 0.0 1 1 {} hw 0.42799999999999999 {0.609394676575 0.0890374122181 0.702999734925} H10 90 0.0 1 1 {} hw 0.42799999999999999 {0.320190488416 0.417357969796 0.431088291437} H11 91 0.0 1 1 {} hw 0.42799999999999999 {0.329338256915 0.419379000684 0.70490040728} H12 92 0.0 1 1 {} hw 0.42799999999999999 {0.389779116516 0.908798863251 0.336103170334} H13 93 0.0 1 1 {} hw 0.42799999999999999 {0.380434069285 0.907693014483 0.608830906262} H14 94 0.0 1 1 {} hw 0.42799999999999999 {0.672319101828 0.577996376989 0.337112408743} H15 95 0.0 1 1 {} hw 0.42799999999999999 {0.684314269234 0.580478946597 0.61174589511} H16 96 0.0 1 1 {} hw 0.42799999999999999 {0.981031745327 0.0710469662091 0.607911425427} H18 97 0.0 1 1 {} hw 0.42799999999999999 {0.967007840836 0.436044105805 0.604883049304} H20 98 0.0 1 1 {} hw 0.42799999999999999 {0.0341688058031 0.928444746079 0.438666077744} H21 99 0.0 1 1 {} hw 0.42799999999999999 {0.042895941644 0.562520959317 0.432716280945} H23 100 0.0 1 1 {} hw 0.42799999999999999 {0.474362911827 0.0701588901991 0.463912754319} H25 101 0.0 1 1 {} hw 0.42799999999999999 {0.47070029399 0.0723218018429 0.742804851854} H26 102 0.0 1 1 {} hw 0.42799999999999999 {0.456012569867 0.437328853382 0.471253620004} H27 103 0.0 1 1 {} hw 0.42799999999999999 {0.462770400011 0.435605983613 0.747141584264} H28 104 0.0 1 1 {} hw 0.42799999999999999 {0.529976954198 0.927557367217 0.297418459797} H29 105 0.0 1 1 {} hw 0.42799999999999999 {0.527413217888 0.928900888209 0.574696357079} H30 106 0.0 1 1 {} hw 0.42799999999999999 {0.540368261597 0.564866584575 0.293863745401} H31 107 0.0 1 1 {} hw 0.42799999999999999 {0.548435618597 0.561591484594 0.571372849626} H32 108 0.0 1 8 {} o* -0.85599999999999998 {0.518833644789 0.0541589827916 0.32078192766} O74 109 0.0 1 8 {} o* -0.85599999999999998 {0.526941102422 0.0535735267604 0.595069390821} O75 110 0.0 1 8 {} o* -0.85599999999999998 {0.450610293846 0.445107632257 0.324918070328} O76 111 0.0 1 8 {} o* -0.85599999999999998 {0.436841195421 0.446233002905 0.603052810767} O77 112 0.0 1 8 {} o* -0.85599999999999998 {0.471475508003 0.9445681348 0.444280050442} O78 113 0.0 1 8 {} o* -0.85599999999999998 {0.481177010803 0.944090666113 0.719231292684} O79 114 0.0 1 8 {} o* -0.85599999999999998 {0.56307403248 0.553545241908 0.438805923432} O80 115 0.0 1 8 {} o* -0.85599999999999998 {0.549373861186 0.554978134665 0.717055286505} O81 116 0.0 1 8 {} o* -0.85599999999999998 {0.0285778002386 0.0515231324642 0.462406649076} O82 117 0.0 1 8 {} o* -0.85599999999999998 {0.954180022707 0.445302973501 0.462893216759} O84 118 0.0 1 8 {} o* -0.85599999999999998 {0.982303885215 0.945518736546 0.582151011452} O87 119 0.0 1 8 {} o* -0.85599999999999998 {0.0556657903988 0.5524914383 0.574139550873} O89 120 0.0 1 1 {} hw 0.42799999999999999 {0.464763333165 0.0688840336327 0.291089452353} H33 121 0.0 1 1 {} hw 0.42799999999999999 {0.463841984332 0.0673308383548 0.56791202687} H34 122 0.0 1 1 {} hw 0.42799999999999999 {0.499724010538 0.436605305209 0.291075802496} H35 123 0.0 1 1 {} hw 0.42799999999999999 {0.504212551254 0.439385833956 0.573866492701} H36 124 0.0 1 1 {} hw 0.42799999999999999 {0.540794400215 0.935125759696 0.471555131382} H37 125 0.0 1 1 {} hw 0.42799999999999999 {0.540702544452 0.93292143171 0.749208937982} H38 126 0.0 1 1 {} hw 0.42799999999999999 {0.498068633542 0.56243997199 0.467962602692} H39 127 0.0 1 1 {} hw 0.42799999999999999 {0.504327315951 0.565253956881 0.751146321817} H40 128 0.0 1 1 {} hw 0.42799999999999999 {0.95845166068 0.0619303542568 0.435863502011} H41 129 0.0 1 1 {} hw 0.42799999999999999 {0.00923083322623 0.434664018472 0.431420099255} H43 130 0.0 1 1 {} hw 0.42799999999999999 {0.0456814534271 0.933465376112 0.610309303399} H46 131 0.0 1 1 {} hw 0.42799999999999999 {0.997417975159 0.562887110648 0.60482210498} H48 132 0.0 1 1 {} hw 0.42799999999999999 {0.610131993184 0.0811239477467 0.328051447458} H49 133 0.0 1 1 {} hw 0.42799999999999999 {0.616491254769 0.0820673113473 0.600048225504} H50 134 0.0 1 1 {} hw 0.42799999999999999 {0.360488832361 0.416836118598 0.330041964201} H51 135 0.0 1 1 {} hw 0.42799999999999999 {0.35106616128 0.41539843063 0.603270748013} H52 136 0.0 1 1 {} hw 0.42799999999999999 {0.387993168229 0.912999015738 0.441278239608} H53 137 0.0 1 1 {} hw 0.42799999999999999 {0.395197487958 0.91404439373 0.713256986736} H54 138 0.0 1 1 {} hw 0.42799999999999999 {0.652530272096 0.582674076101 0.438098886351} H55 139 0.0 1 1 {} hw 0.42799999999999999 {0.642118454313 0.581454415433 0.710790823143} H56 140 0.0 1 1 {} hw 0.42799999999999999 {0.110834119497 0.083395084579 0.466824993109} H57 141 0.0 1 1 {} hw 0.42799999999999999 {0.863314665993 0.417374333189 0.467316519973} H59 142 0.0 1 1 {} hw 0.42799999999999999 {0.896920849769 0.915280461914 0.576245356642} H62 143 0.0 1 1 {} hw 0.42799999999999999 {0.14559412149 0.581070159511 0.570347750555} H64 144 0.0 1 8 {} o* -0.85599999999999998 {0.80169811441 0.00923382275414 0.52753616703} O90 145 0.0 1 8 {} o* -0.85599999999999998 {0.189936933205 0.467977980773 0.535173069253} O91 146 0.0 1 8 {} o* -0.85599999999999998 {0.212918523957 0.99184653684 0.517885363111} O92 147 0.0 1 8 {} o* -0.85599999999999998 {0.817546203353 0.527768254945 0.50507879225} O93 148 0.0 1 8 {} o* -0.85599999999999998 {0.293424226306 0.00755324994255 0.38817288183} O94 149 0.0 1 8 {} o* -0.85599999999999998 {0.292693436297 0.00707132120516 0.659669677372} O95 150 0.0 1 8 {} o* -0.85599999999999998 {0.685663120991 0.469368805104 0.398718239592} O96 151 0.0 1 8 {} o* -0.85599999999999998 {0.685662908665 0.466973917767 0.671986545592} O97 152 0.0 1 8 {} o* -0.85599999999999998 {0.707819306361 0.990888983322 0.38137728373} O98 153 0.0 1 8 {} o* -0.85599999999999998 {0.707860053494 0.990894728058 0.652894054802} O99 154 0.0 1 8 {} o* -0.85599999999999998 {0.316384026609 0.533487627502 0.369407532203} O100 155 0.0 1 8 {} o* -0.85599999999999998 {0.316412614927 0.530753985361 0.642943085926} O101 156 0.0 1 1 {} hw 0.42799999999999999 {0.73120481347 0.0337835386563 0.537047776644} H65 157 0.0 1 1 {} hw 0.42799999999999999 {0.183953499426 0.434500010302 0.558882628824} H67 158 0.0 1 1 {} hw 0.42799999999999999 {0.288794608145 0.96847869305 0.51278195711} H68 159 0.0 1 1 {} hw 0.42799999999999999 {0.827398096931 0.561216211475 0.481158678692} H69 160 0.0 1 1 {} hw 0.42799999999999999 {0.221175630913 0.032311140488 0.394265072771} H71 161 0.0 1 1 {} hw 0.42799999999999999 {0.22126614833 0.0321799187353 0.665730750465} H72 162 0.0 1 1 {} hw 0.42799999999999999 {0.676048688599 0.436844862983 0.423808934613} H73 163 0.0 1 1 {} hw 0.42799999999999999 {0.682179163588 0.433950023283 0.696172987484} H74 164 0.0 1 1 {} hw 0.42799999999999999 {0.777432659863 0.9650426938 0.375334090763} H75 165 0.0 1 1 {} hw 0.42799999999999999 {0.777395231094 0.965026725393 0.646813752105} H76 166 0.0 1 1 {} hw 0.42799999999999999 {0.320429265426 0.566475828285 0.345135329543} H77 167 0.0 1 1 {} hw 0.42799999999999999 {0.32755263266 0.563053315776 0.617542112117} H78 168 0.0 1 1 {} hw 0.42799999999999999 {0.749572775037 0.969847173607 0.523985236127} H79 169 0.0 1 1 {} hw 0.42799999999999999 {0.293577014718 0.484506452469 0.528512828946} H80 170 0.0 1 1 {} hw 0.42799999999999999 {0.25894886476 0.0321771925776 0.517544380757} H81 171 0.0 1 1 {} hw 0.42799999999999999 {0.712992406455 0.513374471299 0.512293375301} H82 172 0.0 1 1 {} hw 0.42799999999999999 {0.243118387564 0.967710612695 0.388094628202} H83 173 0.0 1 1 {} hw 0.42799999999999999 {0.240946251463 0.96744059157 0.658339966154} H84 174 0.0 1 1 {} hw 0.42799999999999999 {0.790008796814 0.482907400267 0.390413035895} H85 175 0.0 1 1 {} hw 0.42799999999999999 {0.788277420136 0.482281388381 0.662326297812} H86 176 0.0 1 1 {} hw 0.42799999999999999 {0.762293628817 0.0299179918317 0.385315839395} H87 177 0.0 1 1 {} hw 0.42799999999999999 {0.762066807461 0.0301111876675 0.655175752922} H88 178 0.0 1 1 {} hw 0.42799999999999999 {0.213996220149 0.519304353811 0.380167080401} H89 179 0.0 1 1 {} hw 0.42799999999999999 {0.212056706381 0.518694031684 0.652114596563} H90 180 0.0 1 8 {} o* -0.85599999999999998 {0.868422760064 0.290134333281 0.554011868153} O103 181 0.0 1 8 {} o* -0.85599999999999998 {0.0745563266951 0.216315094855 0.560370482622} O105 182 0.0 1 8 {} o* -0.85599999999999998 {0.121559215238 0.705970838206 0.488965418538} O106 183 0.0 1 8 {} o* -0.85599999999999998 {0.916148771913 0.780813475966 0.47928947903} O108 184 0.0 1 8 {} o* -0.85599999999999998 {0.370164173145 0.292249587695 0.41719721997} O110 185 0.0 1 8 {} o* -0.85599999999999998 {0.389604429936 0.294188034923 0.699044962018} O111 186 0.0 1 8 {} o* -0.85599999999999998 {0.589954547202 0.218018079725 0.418375458142} O112 187 0.0 1 8 {} o* -0.85599999999999998 {0.576096226688 0.215520497 0.698272164926} O113 188 0.0 1 8 {} o* -0.85599999999999998 {0.612583697042 0.704058132425 0.346484211564} O114 189 0.0 1 8 {} o* -0.85599999999999998 {0.630566311597 0.705532156231 0.627538185913} O115 190 0.0 1 8 {} o* -0.85599999999999998 {0.426920478624 0.783852434186 0.3370837801} O116 191 0.0 1 8 {} o* -0.85599999999999998 {0.412618611521 0.781351541049 0.617318772494} O117 192 0.0 1 1 {} hw 0.42799999999999999 {0.801759055531 0.317283527076 0.5496487468} H92 193 0.0 1 1 {} hw 0.42799999999999999 {0.152641584366 0.193740466146 0.557853651194} H94 194 0.0 1 1 {} hw 0.42799999999999999 {0.197100314054 0.682339618387 0.49241842448} H95 195 0.0 1 1 {} hw 0.42799999999999999 {0.845895657487 0.806808230479 0.481670715424} H97 196 0.0 1 1 {} hw 0.42799999999999999 {0.29799657647 0.317554103255 0.417688255973} H99 197 0.0 1 1 {} hw 0.42799999999999999 {0.310153161812 0.315155029447 0.691414976434} H100 198 0.0 1 1 {} hw 0.42799999999999999 {0.653109579073 0.189335009922 0.416651871983} H101 199 0.0 1 1 {} hw 0.42799999999999999 {0.645618230175 0.190020638481 0.690769845821} H102 200 0.0 1 1 {} hw 0.42799999999999999 {0.689095075502 0.6814514031 0.353363290475} H103 201 0.0 1 1 {} hw 0.42799999999999999 {0.701099282067 0.679562755865 0.627781381791} H104 202 0.0 1 1 {} hw 0.42799999999999999 {0.352607120521 0.807469099564 0.344012744503} H105 203 0.0 1 1 {} hw 0.42799999999999999 {0.344622175148 0.808328502862 0.617161077428} H106 204 0.0 1 1 {} hw 0.42799999999999999 {0.929243388197 0.300055402424 0.586697816304} H108 205 0.0 1 1 {} hw 0.42799999999999999 {0.0174344752053 0.205968325607 0.593851808759} H110 206 0.0 1 1 {} hw 0.42799999999999999 {0.0644818424246 0.695437033398 0.455506104368} H111 207 0.0 1 1 {} hw 0.42799999999999999 {0.976085073752 0.789416492394 0.446194915707} H113 208 0.0 1 1 {} hw 0.42799999999999999 {0.430658959088 0.298488868316 0.450336292501} H115 209 0.0 1 1 {} hw 0.42799999999999999 {0.436622622502 0.307276976632 0.733955324105} H116 210 0.0 1 1 {} hw 0.42799999999999999 {0.527994039531 0.211537420109 0.451120016975} H117 211 0.0 1 1 {} hw 0.42799999999999999 {0.523166320827 0.20386944943 0.732458597687} H118 212 0.0 1 1 {} hw 0.42799999999999999 {0.564367056286 0.692558008365 0.311388182638} H119 213 0.0 1 1 {} hw 0.42799999999999999 {0.570012110235 0.698944275121 0.594445637767} H120 214 0.0 1 1 {} hw 0.42799999999999999 {0.478551620883 0.795958197801 0.302749720333} H121 215 0.0 1 1 {} hw 0.42799999999999999 {0.473590596483 0.786888908523 0.584272059064} H122 216 0.0 1 8 {} o* -0.85599999999999998 {0.386623969538 0.299925077297 0.311699309775} O118 217 0.0 1 8 {} o* -0.85599999999999998 {0.373894870584 0.298552911965 0.591008338507} O119 218 0.0 1 8 {} o* -0.85599999999999998 {0.574855212024 0.22362629683 0.305322179885} O120 219 0.0 1 8 {} o* -0.85599999999999998 {0.591257079269 0.228071631547 0.584358546554} O121 220 0.0 1 8 {} o* -0.85599999999999998 {0.623070326517 0.718496043886 0.457569538389} O122 221 0.0 1 8 {} o* -0.85599999999999998 {0.608060113625 0.714825726205 0.736732331431} O123 222 0.0 1 8 {} o* -0.85599999999999998 {0.412804312231 0.789433798859 0.445413685202} O124 223 0.0 1 8 {} o* -0.85599999999999998 {0.425330037509 0.790902190638 0.724956932162} O125 224 0.0 1 8 {} o* -0.85599999999999998 {0.876928171842 0.278157660683 0.44359733267} O126 225 0.0 1 8 {} o* -0.85599999999999998 {0.0754733495724 0.206122064212 0.458350072775} O128 226 0.0 1 8 {} o* -0.85599999999999998 {0.115534965892 0.71650838001 0.596396767443} O131 227 0.0 1 8 {} o* -0.85599999999999998 {0.915224758247 0.789591538829 0.583735606698} O133 228 0.0 1 1 {} hw 0.42799999999999999 {0.438313578496 0.307631833952 0.276608034819} H123 229 0.0 1 1 {} hw 0.42799999999999999 {0.435340769581 0.301658740404 0.558051983064} H124 230 0.0 1 1 {} hw 0.42799999999999999 {0.511770606233 0.2068460691 0.274993650621} H125 231 0.0 1 1 {} hw 0.42799999999999999 {0.51097262822 0.210669476824 0.560144517659} H126 232 0.0 1 1 {} hw 0.42799999999999999 {0.544843124401 0.704968306043 0.484072211619} H127 233 0.0 1 1 {} hw 0.42799999999999999 {0.547352923009 0.700449730312 0.768494922778} H128 234 0.0 1 1 {} hw 0.42799999999999999 {0.466490491758 0.794621351353 0.480159436553} H129 235 0.0 1 1 {} hw 0.42799999999999999 {0.472934493313 0.801209598353 0.760408471014} H130 236 0.0 1 1 {} hw 0.42799999999999999 {0.950771396895 0.293967534692 0.416194420194} H131 237 0.0 1 1 {} hw 0.42799999999999999 {0.0230540674022 0.198480444749 0.423463795825} H133 238 0.0 1 1 {} hw 0.42799999999999999 {0.0443291162432 0.702611015479 0.625319200687} H136 239 0.0 1 1 {} hw 0.42799999999999999 {0.969250747543 0.796975846659 0.618311723943} H138 240 0.0 1 1 {} hw 0.42799999999999999 {0.307963987026 0.32236853335 0.314016241644} H139 241 0.0 1 1 {} hw 0.42799999999999999 {0.300830149899 0.323318065915 0.587240745966} H140 242 0.0 1 1 {} hw 0.42799999999999999 {0.678295029618 0.224678479385 0.295587434536} H141 243 0.0 1 1 {} hw 0.42799999999999999 {0.685809913061 0.22521159439 0.567371124764} H142 244 0.0 1 1 {} hw 0.42799999999999999 {0.717137546762 0.711331049069 0.471912623587} H143 245 0.0 1 1 {} hw 0.42799999999999999 {0.710483655526 0.711220616661 0.743705426258} H144 246 0.0 1 1 {} hw 0.42799999999999999 {0.343430338738 0.815837635322 0.443753926006} H145 247 0.0 1 1 {} hw 0.42799999999999999 {0.35200740693 0.814953759222 0.71800003568} H146 248 0.0 1 1 {} hw 0.42799999999999999 {0.778532270384 0.28047419776 0.429781686249} H147 249 0.0 1 1 {} hw 0.42799999999999999 {0.148220855433 0.181206632213 0.461752608007} H149 250 0.0 1 1 {} hw 0.42799999999999999 {0.213129795912 0.709774651659 0.607210597597} H152 251 0.0 1 1 {} hw 0.42799999999999999 {0.844889606001 0.815502587157 0.580483531785} H154 252 0.0 1 8 {} o* -0.85599999999999998 {0.325610194595 0.186292384117 0.36767154506} O134 253 0.0 1 8 {} o* -0.85599999999999998 {0.327082697493 0.187323258696 0.64699967569} O135 254 0.0 1 8 {} o* -0.85599999999999998 {0.645413046427 0.322445780432 0.37019370838} O136 255 0.0 1 8 {} o* -0.85599999999999998 {0.646215078485 0.3244069183 0.649109675157} O137 256 0.0 1 8 {} o* -0.85599999999999998 {0.674699391375 0.815316693771 0.390256494786} O138 257 0.0 1 8 {} o* -0.85599999999999998 {0.675737472139 0.815648564773 0.67018899493} O139 258 0.0 1 8 {} o* -0.85599999999999998 {0.3556610209 0.67762121778 0.394840130628} O140 259 0.0 1 8 {} o* -0.85599999999999998 {0.355441580662 0.678442987035 0.673019185507} O141 260 0.0 1 8 {} o* -0.85599999999999998 {0.811863585245 0.185416149508 0.512417258387} O142 261 0.0 1 8 {} o* -0.85599999999999998 {0.128735564331 0.319545006614 0.505890762392} O143 262 0.0 1 8 {} o* -0.85599999999999998 {0.171028051128 0.813249614099 0.52925005892} O144 263 0.0 1 8 {} o* -0.85599999999999998 {0.856318738061 0.678346654949 0.533569963004} O145 264 0.0 1 1 {} hw 0.42799999999999999 {0.288675761101 0.165368162512 0.334431600284} H155 265 0.0 1 1 {} hw 0.42799999999999999 {0.301794919507 0.168748561102 0.611587940314} H156 266 0.0 1 1 {} hw 0.42799999999999999 {0.679051381928 0.346279692918 0.338301935616} H157 267 0.0 1 1 {} hw 0.42799999999999999 {0.674163406661 0.345013226764 0.614896915151} H158 268 0.0 1 1 {} hw 0.42799999999999999 {0.704857798156 0.834485879448 0.425001441401} H159 269 0.0 1 1 {} hw 0.42799999999999999 {0.716103902098 0.837283797978 0.702611979577} H160 270 0.0 1 1 {} hw 0.42799999999999999 {0.332443634032 0.6585820117 0.430153835385} H161 271 0.0 1 1 {} hw 0.42799999999999999 {0.32602709052 0.656636106662 0.706521110062} H162 272 0.0 1 1 {} hw 0.42799999999999999 {0.774433874606 0.162233862085 0.480620462599} H163 273 0.0 1 1 {} hw 0.42799999999999999 {0.154976240254 0.338055867896 0.470544068393} H165 274 0.0 1 1 {} hw 0.42799999999999999 {0.20506122505 0.833568208329 0.563031881821} H168 275 0.0 1 1 {} hw 0.42799999999999999 {0.831024322035 0.658481998131 0.568338489972} H170 276 0.0 1 1 {} hw 0.42799999999999999 {0.791161687463 0.162621522796 0.545787929691} H172 277 0.0 1 1 {} hw 0.42799999999999999 {0.16080357897 0.346619895078 0.535516513862} H173 278 0.0 1 1 {} hw 0.42799999999999999 {0.208289731624 0.836748533691 0.497640223097} H174 279 0.0 1 1 {} hw 0.42799999999999999 {0.833625324843 0.65132875801 0.503249978082} H175 280 0.0 1 1 {} hw 0.42799999999999999 {0.287924158194 0.16398458496 0.399985809085} H176 281 0.0 1 1 {} hw 0.42799999999999999 {0.283609120654 0.161937421409 0.676599763614} H177 282 0.0 1 1 {} hw 0.42799999999999999 {0.661713024558 0.345543814329 0.403538287673} H178 283 0.0 1 1 {} hw 0.42799999999999999 {0.671146610393 0.35035391728 0.68022820834} H179 284 0.0 1 1 {} hw 0.42799999999999999 {0.715197061948 0.83995833728 0.35970961495} H180 285 0.0 1 1 {} hw 0.42799999999999999 {0.70846080641 0.837567468222 0.637115869616} H181 286 0.0 1 1 {} hw 0.42799999999999999 {0.330525055094 0.649919302538 0.365118808521} H182 287 0.0 1 1 {} hw 0.42799999999999999 {0.33712704552 0.653122618655 0.641231471957} H183 288 0.0 1 @end @Columns Cell Constraints string {a b c A B G} Origin int {{0 0 0}} Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}} PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} SpaceGroup string P1 SpaceGroupNumber int 1 ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}} ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}} @end @data {a b c A B G} {0 0 0} {9.89371 25.5783 26.1 90 90 100.511} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.89371 0 0} {-4.66610330703 25.1490936381 0} {0 0 26.1}} {{0.101074318936 0 0} {0.0187530898978 0.0397628643954 0} {0 0 0.0383141762452}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 198 186 0 0 28 12 0 0 270 258 0 0 211 187 0 0 56 20 0 0 62 14 0 0 236 224 0 0 200 188 0 0 229 217 0 0 105 81 0 0 237 225 0 0 202 190 0 0 175 151 0 0 156 144 0 0 46 22 0 0 231 219 0 0 29 13 0 0 168 144 0 0 158 146 0 0 233 221 0 0 60 12 0 0 278 262 0 0 54 18 0 0 179 155 0 0 286 258 0 0 166 154 0 0 161 149 0 0 272 260 0 0 128 116 0 0 39 15 0 0 163 151 0 0 121 109 0 0 45 21 0 0 51 15 0 0 281 253 0 0 274 262 0 0 123 111 0 0 283 255 0 0 159 147 0 0 101 77 0 0 89 77 0 0 172 148 0 0 41 17 0 0 285 257 0 0 33 17 0 0 68 20 0 0 246 222 0 0 241 217 0 0 71 23 0 0 120 108 0 0 50 14 0 0 243 219 0 0 195 183 0 0 96 72 0 0 24 20 0 0 34 18 0 0 275 263 0 0 196 184 0 0 125 113 0 0 192 180 0 0 127 115 0 0 95 83 0 0 193 181 0 0 251 227 0 0 247 223 0 0 248 224 0 0 203 191 0 0 37 13 0 0 90 78 0 0 57 21 0 0 249 225 0 0 63 15 0 0 85 73 0 0 169 145 0 0 92 80 0 0 65 17 0 0 106 82 0 0 250 226 0 0 177 153 0 0 84 72 0 0 30 14 0 0 133 109 0 0 230 218 0 0 61 13 0 0 135 111 0 0 232 220 0 0 137 113 0 0 178 154 0 0 130 118 0 0 204 180 0 0 40 16 0 0 234 222 0 0 171 147 0 0 170 146 0 0 139 115 0 0 94 82 0 0 52 16 0 0 132 108 0 0 25 21 0 0 265 253 0 0 207 183 0 0 102 78 0 0 55 19 0 0 267 255 0 0 208 184 0 0 42 18 0 0 238 226 0 0 97 73 0 0 269 257 0 0 210 186 0 0 239 227 0 0 205 181 0 0 212 188 0 0 87 75 0 0 206 182 0 0 141 117 0 0 35 19 0 0 215 191 0 0 36 12 0 0 48 12 0 0 104 80 0 0 277 261 0 0 126 114 0 0 279 263 0 0 38 14 0 0 70 22 0 0 213 189 0 0 287 259 0 0 228 216 0 0 58 22 0 0 273 261 0 0 194 182 0 0 214 190 0 0 64 16 0 0 174 150 0 0 129 117 0 0 66 18 0 0 107 83 0 0 197 185 0 0 31 15 0 0 98 74 0 0 131 119 0 0 235 223 0 0 199 187 0 0 201 189 0 0 157 145 0 0 47 23 0 0 53 17 0 0 26 22 0 0 165 153 0 0 160 148 0 0 271 259 0 0 103 79 0 0 91 79 0 0 167 155 0 0 162 150 0 0 43 19 0 0 280 252 0 0 164 152 0 0 122 110 0 0 282 254 0 0 276 260 0 0 124 112 0 0 284 256 0 0 245 221 0 0 240 216 0 0 49 13 0 0 173 149 0 0 242 218 0 0 69 21 0 0 99 75 0 0 244 220 0 0 59 23 0 0 176 152 0 0 67 19 0 0 32 16 0 0 93 81 0 0 86 74 0 0 134 110 0 0 88 76 0 0 27 23 0 0 136 112 0 0 138 114 0 0 140 116 0 0 264 252 0 0 100 76 0 0 266 254 0 0 142 118 0 0 268 256 0 0 209 185 0 0 44 20 0 0 143 119 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 198 186 {0 0 0} 0 1 28 12 {0 0 0} 0 2 258 270 {0 0 0} 0 3 211 187 {0 0 0} 0 4 56 20 {0 0 0} 0 5 62 14 {0 0 0} 0 6 224 236 {0 0 0} 0 7 200 188 {0 0 0} 0 8 217 229 {0 0 0} 0 9 105 81 {0 0 0} 0 10 225 237 {0 0 0} 0 11 202 190 {0 0 0} 0 12 151 175 {0 0 0} 0 13 156 144 {0 0 0} 0 14 46 22 {0 0 0} 0 15 219 231 {0 0 0} 0 16 13 29 {0 0 0} 0 17 168 144 {0 1 0} 0 18 158 146 {0 0 0} 0 19 221 233 {0 0 0} 0 20 12 60 {0 0 0} 0 21 262 278 {0 0 0} 0 22 18 54 {0 0 0} 0 23 155 179 {0 0 0} 0 24 286 258 {0 0 0} 0 25 166 154 {0 0 0} 0 26 149 161 {0 0 0} 0 27 260 272 {0 0 0} 0 28 128 116 {1 0 0} 0 29 15 39 {-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