#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 {} {0.0621881845022 0.875623630996 0.25} Mg3 3 1 12 {} {0.937811815498 0.124376369004 0.75} Mg4 4 1 16 {} {0.424783047315 0.893416355341 0.123019786645} S1 5 1 16 {} {0.681800597344 0.893416355341 0.376980213355} S2 6 1 16 {} {0.575216952685 0.106583644659 0.876980213355} S3 7 1 16 {} {0.318199402656 0.106583644659 0.623019786645} S4 8 1 8 {} {0.179421006156 0.189194329676 0.135447365751} O1 9 1 8 {} {0.631384674167 0.189194329677 0.364552634249} O2 10 1 8 {} {0.820578993844 0.810805670324 0.864552634249} O3 11 1 8 {} {0.368615325833 0.810805670323 0.635447365751} O4 12 1 8 {} {0.551912158603 0.881944115101 0.167832076464} O5 13 1 8 {} {0.566143726296 0.881944115101 0.332167923536} O6 14 1 8 {} {0.448087841397 0.118055884899 0.832167923536} O7 15 1 8 {} {0.433856273704 0.118055884899 0.667832076464} O8 16 1 8 {} {0.424922787037 0.981098812353 0.0676814496327} O9 17 1 8 {} {0.593978400611 0.981098812353 0.432318550367} O10 18 1 8 {} {0.575077212963 0.0189011876474 0.932318550367} O11 19 1 8 {} {0.406021599389 0.0189011876474 0.567681449633} O12 20 1 8 {} {0.535927327456 0.527711777147 0.118121340948} O13 21 1 8 {} {0.936360895396 0.527711777147 0.381878659052} O14 22 1 8 {} {0.464072672544 0.472288222853 0.881878659052} O15 23 1 8 {} {0.0636391046037 0.472288222853 0.618121340948} O16 24 1 8 {} {0.870886563058 0.440817104186 0.0451088151693} O17 25 1 8 {} {0.688296332756 0.440817104186 0.454891184831} O18 26 1 8 {} {0.129113436942 0.559182895814 0.954891184831} O19 27 1 8 {} {0.311703667244 0.559182895814 0.545108815169} O20 28 1 1 {} {0.968756574995 0.377542068415 0.0787927429371} H1 29 1 1 {} {0.65370135659 0.377542068415 0.421207257063} H2 30 1 1 {} {0.0312434250048 0.622457931585 0.921207257063} H3 31 1 1 {} {0.34629864341 0.622457931585 0.578792742937} H4 32 1 1 {} {0.709179679365 0.648542347203 0.0544958623544} H5 33 1 1 {} {0.642277973433 0.648542347203 0.445504137646} H6 34 1 1 {} {0.290820320635 0.351457652797 0.945504137646} H7 35 1 1 {} {0.357722026567 0.351457652797 0.554495862354} H8 36 1 8 {} {0.197708056339 0.665602235325 0.0705839916088} O21 37 1 8 {} {0.136689718336 0.665602235325 0.429416008391} O22 38 1 8 {} {0.802291943661 0.334397764675 0.929416008391} O23 39 1 8 {} {0.863310281664 0.334397764675 0.570583991609} O24 40 1 1 {} {0.268813354572 0.425426344619 0.0663879562138} H9 41 1 1 {} {0.305760310809 0.425426344619 0.433612043786} H10 42 1 1 {} {0.731186645428 0.574573655381 0.933612043786} H11 43 1 1 {} {0.694239689191 0.574573655381 0.566387956214} H12 44 1 1 {} {0.315987681719 0.61255901679 0.0919141401821} H13 45 1 1 {} {0.071453311491 0.61255901679 0.408085859818} H14 46 1 1 {} {0.684012318281 0.38744098321 0.908085859818} H15 47 1 1 {} {0.928546688509 0.38744098321 0.591914140182} H16 48 1 8 {} {0.748203109104 0.119118336779 0.0200033348164} O25 49 1 8 {} {0.132678544117 0.119118336779 0.479996665184} O26 50 1 8 {} {0.251796890896 0.880881663221 0.979996665184} O27 51 1 8 {} {0.867321455883 0.880881663221 0.520003334816} O28 52 1 1 {} {0.652984238227 0.279923080259 0.0512584572828} H17 53 1 1 {} {0.0670926815141 0.279923080259 0.448741542717} H18 54 1 1 {} {0.347015761773 0.720076919741 0.948741542717} H19 55 1 1 {} {0.932907318486 0.720076919741 0.551258457283} H20 56 1 1 {} {0.680543080033 0.0795886874697 0.99482165591} H21 57 1 1 {} {0.239868232497 0.0795886874697 0.50517834409} H22 58 1 1 {} {0.319456919967 0.92041131253 0.00517834408996} H23 59 1 1 {} {0.760131767503 0.92041131253 0.49482165591} H24 60 1 8 {} {0.735397551506 0.291355270902 0.281410650606} O29 61 1 8 {} {0.973247177592 0.291355270902 0.218589349394} O30 62 1 8 {} {0.264602448494 0.708644729098 0.718589349394} O31 63 1 8 {} {0.0267528224076 0.708644729098 0.781410650606} O32 64 1 1 {} {0.733650170459 0.194645745132 0.310965125867} H25 65 1 1 {} {0.0717040744091 0.194645745132 0.189034874133} H26 66 1 1 {} {0.266349829541 0.805354254868 0.689034874133} H27 67 1 1 {} {0.928295925591 0.805354254868 0.810965125867} H28 68 1 1 {} {0.673710777349 0.513840533247 0.298839238722} H29 69 1 1 {} {0.812448689404 0.513840533247 0.201160761278} H30 70 1 1 {} {0.326289222651 0.486159466753 0.701160761278} H31 71 1 1 {} {0.187551310596 0.486159466753 0.798839238722} H32 72 1 8 {} {0.131020991602 0.491159197551 0.280739037606} O33 73 1 8 {} {0.377819810847 0.491159197551 0.219260962394} O34 74 1 8 {} {0.868979008398 0.508840802449 0.719260962394} O35 75 1 8 {} {0.622180189153 0.508840802449 0.780739037606} O36 76 1 1 {} {0.282647836613 0.269086549259 0.300712165711} H33 77 1 1 {} {0.448265614128 0.269086549259 0.199287834289} H34 78 1 1 {} {0.717352163387 0.730913450741 0.699287834289} H35 79 1 1 {} {0.551734385872 0.730913450741 0.800712165711} H36 80 1 1 {} {0.0692530754596 0.426999862378 0.262267160653} H37 81 1 1 {} {0.503747062162 0.426999862378 0.237732839347} H38 82 1 1 {} {0.93074692454 0.573000137622 0.737732839347} H39 83 1 1 {} {0.496252937838 0.573000137622 0.762267160653} H40 84 1 8 {} {0.914130591618 0.883417048431 0.178328377053} O37 85 1 8 {} {0.202452359951 0.883417048431 0.321671622947} O38 86 1 8 {} {0.0858694083815 0.116582951569 0.821671622947} O39 87 1 8 {} {0.797547640049 0.116582951569 0.678328377053} O40 88 1 1 {} {0.00684219811331 0.658131056564 0.155654759639} H41 89 1 1 {} {0.335026735322 0.658131056564 0.344345240361} H42 90 1 1 {} {0.993157801887 0.341868943436 0.844345240361} H43 91 1 1 {} {0.664973264678 0.341868943436 0.655654759639} H44 92 1 1 {} {0.789791632754 0.102872268867 0.153842835721} H45 93 1 1 {} {0.107336108379 0.102872268867 0.346157164279} H46 94 1 1 {} {0.210208367246 0.897127731133 0.846157164279} H47 95 1 1 {} {0.892663891621 0.897127731133 0.653842835721} 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} {9.83203037174 6.10084159419 24.1706729366 97.2667997366 99.0313923336 36.3130948785} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.831984301 4.14476e-11 -0.03009876634} {4.915992155 3.612902269 -0.01504938819} {-3.721111726 -1.164365e-10 23.88251992}} {{0.101757404904 0 0.000128243265946} {-0.138392893899 0.276785787589 0} {0.015854720266 0 0.0418916098834}} @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