#MD System 2.0 @Title magnesium sulfate hexahydrate (COD #2011043)_P1 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 WyckoffPosition int -1 @end @data 12 {} {0 0 0} Mg1 1 1 12 {} {0 0 0.5} Mg2 2 1 12 {} {0.0609895204024 0.878020949195 0.25} Mg3 3 1 12 {} {0.939010479598 0.121979050805 0.75} Mg4 4 1 16 {} {0.422954816617 0.892799008706 0.123443484655} S1 5 1 16 {} {0.684246174676 0.892799008706 0.376556515345} S2 6 1 16 {} {0.577045183383 0.107200991294 0.876556515345} S3 7 1 16 {} {0.315753825324 0.107200991294 0.623443484655} S4 8 1 8 {} {0.180990210064 0.188513185596 0.135399515999} O1 9 1 8 {} {0.63049659434 0.188513185596 0.364600484001} O2 10 1 8 {} {0.819009789936 0.811486814404 0.864600484001} O3 11 1 8 {} {0.36950340566 0.811486814404 0.635399515999} O4 12 1 8 {} {0.549109030305 0.877883347405 0.167938828891} O5 13 1 8 {} {0.57300761229 0.877883347405 0.332061171109} O6 14 1 8 {} {0.450890969695 0.122116652595 0.832061171109} O7 15 1 8 {} {0.42699238771 0.122116652595 0.667938828891} O8 16 1 8 {} {0.421507549698 0.980582753487 0.0702973375861} O9 17 1 8 {} {0.597909696816 0.980582753487 0.429702662414} O10 18 1 8 {} {0.578492450302 0.0194172465131 0.929702662414} O11 19 1 8 {} {0.402090303184 0.0194172465131 0.570297337586} O12 20 1 8 {} {0.536341943834 0.525947293091 0.117655863074} O13 21 1 8 {} {0.937710773074 0.525947293091 0.382344136926} O14 22 1 8 {} {0.463658056166 0.474052706909 0.882344136926} O15 23 1 8 {} {0.0622892269256 0.474052706909 0.617655863074} O16 24 1 8 {} {0.867414006978 0.437031729621 0.0478357203899} O17 25 1 8 {} {0.6955542634 0.437031729621 0.45216427961} O18 26 1 8 {} {0.132585993022 0.562968270379 0.95216427961} O19 27 1 8 {} {0.3044457366 0.562968270379 0.54783572039} O20 28 1 1 {} {0.966148006221 0.374390751252 0.0802346299441} H1 29 1 1 {} {0.659461242528 0.374390751252 0.419765370056} H2 30 1 1 {} {0.0338519937792 0.625609248748 0.919765370056} H3 31 1 1 {} {0.340538757472 0.625609248748 0.580234629944} H4 32 1 1 {} {0.708842994909 0.641756130634 0.0574672419011} H5 33 1 1 {} {0.649400874458 0.641756130634 0.442532758099} H6 34 1 1 {} {0.291157005091 0.358243869366 0.942532758099} H7 35 1 1 {} {0.350599125542 0.358243869366 0.557467241901} H8 36 1 8 {} {0.215629015296 0.644266514307 0.0664300157344} O21 37 1 8 {} {0.140104470397 0.644266514307 0.433569984266} O22 38 1 8 {} {0.784370984704 0.355733485693 0.933569984266} O23 39 1 8 {} {0.859895529603 0.355733485693 0.566430015734} O24 40 1 1 {} {0.280744765688 0.411091722048 0.0665379710907} H9 41 1 1 {} {0.308163512264 0.411091722048 0.433462028909} H10 42 1 1 {} {0.719255234312 0.588908277952 0.933462028909} H11 43 1 1 {} {0.691836487736 0.588908277952 0.566537971091} H12 44 1 1 {} {0.32789356029 0.598125932348 0.0885720771749} H13 45 1 1 {} {0.073980507362 0.598125932348 0.411427922825} H14 46 1 1 {} {0.67210643971 0.401874067652 0.911427922825} H15 47 1 1 {} {0.926019492638 0.401874067652 0.588572077175} H16 48 1 8 {} {0.76137399107 0.0997243242001 0.0199993990144} O25 49 1 8 {} {0.13890168473 0.0997243242001 0.480000600986} O26 50 1 8 {} {0.23862600893 0.9002756758 0.980000600986} O27 51 1 8 {} {0.86109831527 0.9002756758 0.519999399014} O28 52 1 1 {} {0.668202532575 0.257510564186 0.0504390780212} H17 53 1 1 {} {0.0742869032394 0.257510564186 0.449560921979} H18 54 1 1 {} {0.331797467425 0.742489435814 0.949560921979} H19 55 1 1 {} {0.925713096761 0.742489435814 0.550439078021} H20 56 1 1 {} {0.692584965109 0.0661728457096 0.994938162008} H21 57 1 1 {} {0.241242189181 0.0661728457096 0.505061837992} H22 58 1 1 {} {0.307415034891 0.93382715429 0.00506183799231} H23 59 1 1 {} {0.758757810819 0.93382715429 0.494938162008} H24 60 1 8 {} {0.737539168597 0.289449984569 0.282190194221} O29 61 1 8 {} {0.973010856834 0.289449984569 0.217809805779} O30 62 1 8 {} {0.262460831403 0.710550015431 0.717809805779} O31 63 1 8 {} {0.0269891431656 0.710550015431 0.782190194221} O32 64 1 1 {} {0.741708783873 0.187684609846 0.310430917151} H25 65 1 1 {} {0.0706066062804 0.187684609846 0.189569082849} H26 66 1 1 {} {0.258291216127 0.812315390154 0.689569082849} H27 67 1 1 {} {0.92939339372 0.812315390154 0.810430917151} H28 68 1 1 {} {0.676268136534 0.510353827294 0.299974989679} H29 69 1 1 {} {0.813378036172 0.510353827294 0.200025010321} H30 70 1 1 {} {0.323731863466 0.489646172706 0.700025010321} H31 71 1 1 {} {0.186621963828 0.489646172706 0.799974989679} H32 72 1 8 {} {0.14022131933 0.482941150081 0.278973345059} O33 73 1 8 {} {0.376837530589 0.482941150081 0.221026654941} O34 74 1 8 {} {0.85977868067 0.517058849919 0.721026654941} O35 75 1 8 {} {0.623162469411 0.517058849919 0.778973345059} O36 76 1 1 {} {0.290624157122 0.263147432634 0.299249125528} H33 77 1 1 {} {0.446228410244 0.263147432634 0.200750874472} H34 78 1 1 {} {0.709375842878 0.736852567366 0.700750874472} H35 79 1 1 {} {0.553771589756 0.736852567366 0.799249125528} H36 80 1 1 {} {0.07901228437 0.420281823281 0.262052893432} H37 81 1 1 {} {0.500705892349 0.420281823281 0.237947106568} H38 82 1 1 {} {0.92098771563 0.579718176719 0.737947106568} H39 83 1 1 {} {0.499294107651 0.579718176719 0.762052893432} H40 84 1 8 {} {0.915699025196 0.886388936105 0.178983277275} O37 85 1 8 {} {0.197912038698 0.886388936105 0.321016722725} O38 86 1 8 {} {0.0843009748038 0.113611063895 0.821016722725} O39 87 1 8 {} {0.802087961302 0.113611063895 0.678983277275} O40 88 1 1 {} {0.00510596819111 0.65928901508 0.157516856271} H41 89 1 1 {} {0.335605016729 0.65928901508 0.342483143729} H42 90 1 1 {} {0.994894031809 0.34071098492 0.842483143729} H43 91 1 1 {} {0.664394983271 0.34071098492 0.657516856271} H44 92 1 1 {} {0.787914160712 0.104989850568 0.154967318817} H45 93 1 1 {} {0.10709598872 0.104989850568 0.345032681183} H46 94 1 1 {} {0.212085839288 0.895010149432 0.845032681183} H47 95 1 1 {} {0.89290401128 0.895010149432 0.654967318817} H48 96 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} {10.157476593 6.22928424334 24.9815664588 98.4998632665 100.444995567 35.3829186192} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10.15625302 -3.4567e-11 -0.1576557357} {5.078126513 3.606993134 -0.07882787287} {-4.147082757 9.61591e-11 24.634942}} {{0.0987194798224 0 0.000631773040886} {-0.138619615185 0.277239230252 0} {0.0166185839839 0 0.0406991019132}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 24 0 0 0 26 0 0 0 36 0 0 0 38 0 0 0 48 0 0 0 50 0 0 0 25 1 0 0 27 1 0 0 37 1 0 0 39 1 0 0 49 1 0 0 51 1 0 0 60 2 0 0 61 2 0 0 72 2 0 0 73 2 0 0 84 2 0 0 85 2 0 0 62 3 0 0 63 3 0 0 74 3 0 0 75 3 0 0 86 3 0 0 87 3 0 0 8 4 0 0 12 4 0 0 16 4 0 0 20 4 0 0 9 5 0 0 13 5 0 0 17 5 0 0 21 5 0 0 10 6 0 0 14 6 0 0 18 6 0 0 22 6 0 0 11 7 0 0 15 7 0 0 19 7 0 0 23 7 0 0 28 24 0 0 32 24 0 0 29 25 0 0 33 25 0 0 30 26 0 0 34 26 0 0 31 27 0 0 35 27 0 0 40 36 0 0 44 36 0 0 41 37 0 0 45 37 0 0 42 38 0 0 46 38 0 0 43 39 0 0 47 39 0 0 52 48 0 0 56 48 0 0 53 49 0 0 57 49 0 0 54 50 0 0 58 50 0 0 55 51 0 0 59 51 0 0 64 60 0 0 68 60 0 0 65 61 0 0 69 61 0 0 66 62 0 0 70 62 0 0 67 63 0 0 71 63 0 0 76 72 0 0 80 72 0 0 77 73 0 0 81 73 0 0 78 74 0 0 82 74 0 0 79 75 0 0 83 75 0 0 88 84 0 0 92 84 0 0 89 85 0 0 93 85 0 0 90 86 0 0 94 86 0 0 91 87 0 0 95 87 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 24 0 {1 0 0} 0 1 26 0 {0 1 1} 0 2 36 0 {0 1 0} 0 3 38 0 {1 0 1} 0 4 48 0 {1 0 0} 0 5 50 0 {0 1 1} 0 6 25 1 {1 0 0} 0 7 27 1 {0 1 0} 0 8 37 1 {0 1 0} 0 9 39 1 {1 0 0} 0 10 49 1 {0 0 0} 0 11 51 1 {1 1 0} 0 12 60 2 {1 -1 0} 0 13 61 2 {1 -1 0} 0 14 72 2 {0 0 0} 0 15 73 2 {0 0 0} 0 16 84 2 {1 0 0} 0 17 85 2 {0 0 0} 0 18 3 62 {1 -1 0} 0 19 3 63 {1 -1 0} 0 20 74 3 {0 0 0} 0 21 75 3 {0 0 0} 0 22 3 86 {1 0 0} 0 23 87 3 {0 0 0} 0 24 4 8 {0 1 0} 0 25 12 4 {0 0 0} 0 26 16 4 {0 0 0} 0 27 20 4 {0 0 0} 0 28 5 9 {0 1 0} 0 29 13 5 {0 0 0} 0 30 17 5 {0 0 0} 0 31 21 5 {0 0 0} 0 32 10 6 {0 1 0} 0 33 14 6 {0 0 0} 0 34 18 6 {0 0 0} 0 35 22 6 {0 0 0} 0 36 11 7 {0 1 0} 0 37 15 7 {0 0 0} 0 38 19 7 {0 0 0} 0 39 23 7 {0 0 0} 0 40 28 24 {0 0 0} 0 41 32 24 {0 0 0} 0 42 29 25 {0 0 0} 0 43 33 25 {0 0 0} 0 44 30 26 {0 0 0} 0 45 34 26 {0 0 0} 0 46 31 27 {0 0 0} 0 47 35 27 {0 0 0} 0 48 40 36 {0 0 0} 0 49 44 36 {0 0 0} 0 50 41 37 {0 0 0} 0 51 45 37 {0 0 0} 0 52 42 38 {0 0 0} 0 53 46 38 {0 0 0} 0 54 43 39 {0 0 0} 0 55 47 39 {0 0 0} 0 56 52 48 {0 0 0} 0 57 56 48 {0 0 1} 0 58 53 49 {0 0 0} 0 59 57 49 {0 0 0} 0 60 54 50 {0 0 0} 0 61 50 58 {0 0 1} 0 62 55 51 {0 0 0} 0 63 59 51 {0 0 0} 0 64 64 60 {0 0 0} 0 65 68 60 {0 0 0} 0 66 61 65 {1 0 0} 0 67 69 61 {0 0 0} 0 68 66 62 {0 0 0} 0 69 70 62 {0 0 0} 0 70 67 63 {1 0 0} 0 71 71 63 {0 0 0} 0 72 76 72 {0 0 0} 0 73 80 72 {0 0 0} 0 74 77 73 {0 0 0} 0 75 81 73 {0 0 0} 0 76 78 74 {0 0 0} 0 77 82 74 {0 0 0} 0 78 79 75 {0 0 0} 0 79 83 75 {0 0 0} 0 80 84 88 {1 0 0} 0 81 84 92 {0 1 0} 0 82 89 85 {0 0 0} 0 83 85 93 {0 1 0} 0 84 90 86 {1 0 0} 0 85 94 86 {0 1 0} 0 86 91 87 {0 0 0} 0 87 95 87 {0 1 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 Dynamic 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