#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 {} {0.0604093942315 0.879181211537 0.25} Mg3 3 1 12 {} {0.939590605769 0.120818788463 0.75} Mg4 4 1 16 {} {0.422969993896 0.89320600632 0.123233795734} S1 5 1 16 {} {0.683823999785 0.89320600632 0.376766204266} S2 6 1 16 {} {0.577030006104 0.10679399368 0.876766204266} S3 7 1 16 {} {0.316176000215 0.10679399368 0.623233795734} S4 8 1 8 {} {0.179197815434 0.189272658246 0.136100006398} O1 9 1 8 {} {0.63152952632 0.189272658246 0.363899993602} O2 10 1 8 {} {0.820802184566 0.810727341754 0.863899993602} O3 11 1 8 {} {0.36847047368 0.810727341754 0.636100006398} O4 12 1 8 {} {0.548990293537 0.881270314362 0.167885244474} O5 13 1 8 {} {0.569739392101 0.881270314362 0.332114755526} O6 14 1 8 {} {0.451009706463 0.118729685638 0.832114755526} O7 15 1 8 {} {0.430260607899 0.118729685638 0.667885244474} O8 16 1 8 {} {0.421847630589 0.981286219141 0.0681020946286} O9 17 1 8 {} {0.596866150269 0.981286219141 0.431897905371} O10 18 1 8 {} {0.578152369411 0.0187137808586 0.931897905371} O11 19 1 8 {} {0.403133849731 0.0187137808586 0.568102094629} O12 20 1 8 {} {0.536100603138 0.525615489271 0.118157040931} O13 21 1 8 {} {0.938283907591 0.525615489271 0.381842959069} O14 22 1 8 {} {0.463899396862 0.474384510729 0.881842959069} O15 23 1 8 {} {0.0617160924087 0.474384510729 0.618157040931} O16 24 1 8 {} {0.869529033079 0.441742579839 0.0464818181828} O17 25 1 8 {} {0.688728387082 0.441742579839 0.453518181817} O18 26 1 8 {} {0.130470966921 0.558257420161 0.953518181817} O19 27 1 8 {} {0.311271612918 0.558257420161 0.546481818183} O20 28 1 1 {} {0.968040639763 0.376379831727 0.0799368988476} H1 29 1 1 {} {0.65557952851 0.376379831727 0.420063101152} H2 30 1 1 {} {0.0319593602367 0.623620168273 0.920063101152} H3 31 1 1 {} {0.34442047149 0.623620168273 0.579936898848} H4 32 1 1 {} {0.708278103235 0.648537863928 0.0558615729558} H5 33 1 1 {} {0.643184032836 0.648537863928 0.444138427044} H6 34 1 1 {} {0.291721896765 0.351462136072 0.944138427044} H7 35 1 1 {} {0.356815967164 0.351462136072 0.555861572956} H8 36 1 8 {} {0.208284881678 0.655351320734 0.069271177347} O21 37 1 8 {} {0.136363797588 0.655351320734 0.430728822653} O22 38 1 8 {} {0.791715118322 0.344648679266 0.930728822653} O23 39 1 8 {} {0.863636202412 0.344648679266 0.569271177347} O24 40 1 1 {} {0.276807296623 0.4173131318 0.0665909939076} H9 41 1 1 {} {0.305879571577 0.4173131318 0.433409006092} H10 42 1 1 {} {0.723192703377 0.5826868682 0.933409006092} H11 43 1 1 {} {0.694120428423 0.5826868682 0.566590993908} H12 44 1 1 {} {0.32461329529 0.604055816018 0.0907668325702} H13 45 1 1 {} {0.0713308886918 0.604055816018 0.40923316743} H14 46 1 1 {} {0.67538670471 0.395944183982 0.90923316743} H15 47 1 1 {} {0.928669111308 0.395944183982 0.59076683257} H16 48 1 8 {} {0.755789101225 0.109388551754 0.0210747964183} O25 49 1 8 {} {0.134822347021 0.109388551754 0.478925203582} O26 50 1 8 {} {0.244210898775 0.890611448246 0.978925203582} O27 51 1 8 {} {0.865177652979 0.890611448246 0.521074796418} O28 52 1 1 {} {0.659297629786 0.272205447033 0.0519800013207} H17 53 1 1 {} {0.0684969231805 0.272205447033 0.448019998679} H18 54 1 1 {} {0.340702370214 0.727794552967 0.948019998679} H19 55 1 1 {} {0.93150307682 0.727794552967 0.551980001321} H20 56 1 1 {} {0.690653899779 0.0667349078647 0.996284490941} H21 57 1 1 {} {0.242611192356 0.0667349078647 0.503715509059} H22 58 1 1 {} {0.309346100221 0.933265092135 0.00371550905918} H23 59 1 1 {} {0.757388807644 0.933265092135 0.496284490941} H24 60 1 8 {} {0.732679010845 0.297159425541 0.280607989022} O29 61 1 8 {} {0.970161563613 0.297159425541 0.219392010978} O30 62 1 8 {} {0.267320989155 0.702840574459 0.719392010978} O31 63 1 8 {} {0.0298384363865 0.702840574459 0.780607989022} O32 64 1 1 {} {0.729355133814 0.200335670937 0.309208468101} H25 65 1 1 {} {0.0703091952485 0.200335670937 0.190791531899} H26 66 1 1 {} {0.270644866186 0.799664329063 0.690791531899} H27 67 1 1 {} {0.929690804751 0.799664329063 0.809208468101} H28 68 1 1 {} {0.670820669227 0.519024122485 0.298406549197} H29 69 1 1 {} {0.810155208288 0.519024122485 0.201593450803} H30 70 1 1 {} {0.329179330773 0.480975877515 0.701593450803} H31 71 1 1 {} {0.189844791712 0.480975877515 0.798406549197} H32 72 1 8 {} {0.136082160356 0.490841968918 0.282270283534} O33 73 1 8 {} {0.373075870726 0.490841968918 0.217729716466} O34 74 1 8 {} {0.863917839644 0.509158031082 0.717729716466} O35 75 1 8 {} {0.626924129274 0.509158031082 0.782270283534} O36 76 1 1 {} {0.290244656774 0.266306964503 0.301463980935} H33 77 1 1 {} {0.443448378724 0.266306964503 0.198536019065} H34 78 1 1 {} {0.709755343226 0.733693035497 0.698536019065} H35 79 1 1 {} {0.556551621276 0.733693035497 0.801463980935} H36 80 1 1 {} {0.0740215047756 0.427778450071 0.26529015589} H37 81 1 1 {} {0.498200045154 0.427778450071 0.23470984411} H38 82 1 1 {} {0.925978495224 0.572221549929 0.73470984411} H39 83 1 1 {} {0.501799954846 0.572221549929 0.76529015589} H40 84 1 8 {} {0.912538091163 0.883727839047 0.179319514579} O37 85 1 8 {} {0.20373406979 0.883727839047 0.320680485421} O38 86 1 8 {} {0.0874619088372 0.116272160953 0.820680485421} O39 87 1 8 {} {0.79626593021 0.116272160953 0.679319514579} O40 88 1 1 {} {0.00596506365175 0.655283694014 0.157320058494} H41 89 1 1 {} {0.338751242334 0.655283694014 0.342679941506} H42 90 1 1 {} {0.994034936348 0.344716305986 0.842679941506} H43 91 1 1 {} {0.661248757666 0.344716305986 0.657320058494} H44 92 1 1 {} {0.787803853163 0.101416971051 0.154406958675} H45 93 1 1 {} {0.110779175786 0.101416971051 0.345593041325} H46 94 1 1 {} {0.212196146837 0.898583028949 0.845593041325} H47 95 1 1 {} {0.889220824214 0.898583028949 0.654406958675} 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} {9.96633999849 6.14545779653 24.2410167706 97.4139697617 99.1566573684 35.8189379396} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.966285909 0 -0.03283512782} {4.983142955 3.596479985 -0.01641756391} {-3.778711965 0 23.94469106}} {{0.10039047682 0 0.000137664509015} {-0.139024824866 0.278049649705 0} {0.015842622274 0 0.0417846357683}} @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