#MD System 2.0 @Title magnesium sulfate hexahydrate (COD #2011043)_P1 (0 0 1) surface @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 Spin double 0.0 WyckoffPosition int -1 @end @data 12 {} {-0.0154838816124 -0.010706830031 0.581123253796} Mg1 1 0.0 1 12 {} {0.484516118388 0.489293169969 0.581123253796} Mg2 2 0.0 1 12 {} {0.954230596887 0.919247171829 0.815635882981} Mg3 3 0.0 1 12 {} {0.454230596887 0.419247171829 0.815635882981} Mg4 4 0.0 1 16 {} {0.434762938252 0.820917097169 0.725955853036} S1 5 0.0 1 16 {} {0.535622555126 0.166604542607 0.483833359564} S2 6 0.0 1 16 {} {0.934762938252 0.320917097169 0.725955853036} S3 7 0.0 1 16 {} {0.0356225551256 0.666604542607 0.483833359564} S4 8 0.0 1 8 {} {0.107498944349 0.239334316182 0.71949616792} O1 9 0.0 1 8 {} {0.890914649432 0.770524246442 0.47632658126} O2 10 0.0 1 8 {} {0.607498944349 0.739334316182 0.71949616792} O3 11 0.0 1 8 {} {0.390914649432 0.270524246442 0.47632658126} O4 12 0.0 1 8 {} {0.442922730363 0.886569268494 0.780135058672} O6 13 0.0 1 8 {} {0.535777843229 0.0600463809133 0.446025991651} O7 14 0.0 1 8 {} {0.942922730363 0.386569268494 0.780135058672} O9 15 0.0 1 8 {} {0.0357778432289 0.560046380913 0.446025991651} O10 16 0.0 1 8 {} {0.419314792666 0.926588661599 0.687891118611} O11 17 0.0 1 8 {} {0.502417781139 0.102716314635 0.538434574331} O12 18 0.0 1 8 {} {0.919314792666 0.426588661599 0.687891118611} O13 19 0.0 1 8 {} {0.00241778113936 0.602716314635 0.538434574331} O14 20 0.0 1 8 {} {0.273846719603 0.726565618279 0.72650429642} O15 21 0.0 1 8 {} {0.722492203384 0.235769548855 0.488190444872} O16 22 0.0 1 8 {} {0.773846719603 0.226565618279 0.72650429642} O17 23 0.0 1 8 {} {0.222492203384 0.735769548855 0.488190444872} O18 24 0.0 1 8 {} {0.183357521645 0.0787315487222 0.629661732697} O19 25 0.0 1 8 {} {0.746255496536 0.900836256332 0.55108688384} O20 26 0.0 1 8 {} {0.683357521645 0.578731548722 0.629661732697} O21 27 0.0 1 8 {} {0.246255496536 0.400836256332 0.55108688384} O22 28 0.0 1 1 {} {0.147293114927 0.143618782725 0.656083210216} H1 29 0.0 1 1 {} {0.791200012734 0.849398986855 0.518947132965} H2 30 0.0 1 1 {} {0.647293114927 0.643618782725 0.656083210216} H3 31 0.0 1 1 {} {0.291200012734 0.349398986855 0.518947132965} H4 32 0.0 1 1 {} {0.27282341322 0.0184841533656 0.64621630482} H5 33 0.0 1 1 {} {0.652571471173 0.971246599565 0.540573028942} H6 34 0.0 1 1 {} {0.77282341322 0.518484153366 0.64621630482} H7 35 0.0 1 1 {} {0.152571471173 0.471246599565 0.540573028942} H8 36 0.0 1 8 {} {0.295676518363 0.499651792265 0.649051824988} O23 37 0.0 1 8 {} {0.672339293092 0.482585623129 0.525784018676} O24 38 0.0 1 8 {} {0.795676518363 -0.000348207735149 0.649051824988} O25 39 0.0 1 8 {} {0.172339293092 0.982585623129 0.525784018676} O26 40 0.0 1 1 {} {0.192816914867 0.451089560666 0.632934454099} H9 41 0.0 1 1 {} {0.794386296032 0.529598474944 0.529201267454} H10 42 0.0 1 1 {} {0.692816914867 0.951089560666 0.632934454099} H11 43 0.0 1 1 {} {0.294386296032 0.0295984749443 0.529201267454} H12 44 0.0 1 1 {} {0.248099066388 0.591182939037 0.654015154069} H13 45 0.0 1 1 {} {0.691138154477 0.401200483076 0.503805031009} H14 46 0.0 1 1 {} {0.748099066388 0.0911829390369 0.654015154069} H15 47 0.0 1 1 {} {0.191138154477 0.901200483076 0.503805031009} H16 48 0.0 1 8 {} {0.0763089323749 0.790923769382 0.607746679446} O27 49 0.0 1 8 {} {0.918631008135 0.194928442335 0.567075208494} O28 50 0.0 1 8 {} {0.576308932375 0.290923769382 0.607746679446} O29 51 0.0 1 8 {} {0.418631008135 0.694928442335 0.567075208494} O30 52 0.0 1 1 {} {0.209413793308 0.784946420482 0.598742505409} H17 53 0.0 1 1 {} {0.841602529709 0.206125909997 0.532889720699} H18 54 0.0 1 1 {} {0.709413793308 0.284946420482 0.598742505409} H19 55 0.0 1 1 {} {0.341602529709 0.706125909997 0.532889720699} H20 56 0.0 1 1 {} {0.0254906383133 0.719458404772 0.58307145176} H21 57 0.0 1 1 {} {0.0323883738828 0.247275205247 0.561062007443} H22 58 0.0 1 1 {} {0.525490638313 0.219458404772 0.58307145176} H23 59 0.0 1 1 {} {0.532388373883 0.747275205247 0.561062007443} H24 60 0.0 1 8 {} {0.158735390157 0.0609961081389 0.791897466655} O31 61 0.0 1 8 {} {0.177163954871 0.801110822634 0.843127367715} O32 62 0.0 1 8 {} {0.658735390157 0.560996108139 0.791897466655} O33 63 0.0 1 8 {} {0.677163954871 0.301110822634 0.843127367715} O34 64 0.0 1 1 {} {0.132101741175 0.119744472064 0.760697251286} H25 65 0.0 1 1 {} {0.163279649696 0.70414989732 0.834780516477} H26 66 0.0 1 1 {} {0.632101741175 0.619744472064 0.760697251286} H27 67 0.0 1 1 {} {0.663279649696 0.20414989732 0.834780516477} H28 68 0.0 1 1 {} {0.272400733119 0.00768923117138 0.783139894503} H29 69 0.0 1 1 {} {0.288180979402 0.827242648787 0.821861136116} H30 70 0.0 1 1 {} {0.772400733119 0.507689231171 0.783139894503} H31 71 0.0 1 1 {} {0.788180979402 0.327242648787 0.821861136116} H32 72 0.0 1 8 {} {0.231822810015 0.545035441459 0.799155105074} O35 73 0.0 1 8 {} {0.272703857555 0.275135684465 0.849248524246} O36 74 0.0 1 8 {} {0.731822810015 0.045035441459 0.799155105074} O37 75 0.0 1 8 {} {0.772703857555 0.775135684465 0.849248524246} O38 76 0.0 1 1 {} {0.121505042382 0.487187236928 0.790058368934} H33 77 0.0 1 1 {} {0.15711455151 0.303811927677 0.865088561489} H34 78 0.0 1 1 {} {0.621505042382 -0.0128127630724 0.790058368934} H35 79 0.0 1 1 {} {0.65711455151 0.803811927677 0.865088561489} H36 80 0.0 1 1 {} {0.253671494477 0.605179571717 0.768177310947} H37 81 0.0 1 1 {} {0.236264228508 0.194550036431 0.828105691814} H38 82 0.0 1 1 {} {0.753671494477 0.105179571717 0.768177310947} H39 83 0.0 1 1 {} {0.736264228508 0.694550036431 0.828105691814} H40 84 0.0 1 8 {} {0.473196235228 0.516611856127 0.88954690309} O39 85 0.0 1 8 {} {0.444315584168 0.324674100043 0.748084323001} O40 86 0.0 1 8 {} {0.973196235228 0.0166118561266 0.88954690309} O42 87 0.0 1 8 {} {0.944315584168 0.824674100043 0.748084323001} O43 88 0.0 1 1 {} {0.36488973469 0.55126787353 0.907623311206} H41 89 0.0 1 1 {} {0.334660135982 0.317389094101 0.725665144624} H42 90 0.0 1 1 {} {0.86488973469 0.05126787353 0.907623311206} H44 91 0.0 1 1 {} {0.834660135982 0.817389094101 0.725665144624} H45 92 0.0 1 1 {} {0.0418267609997 -0.0397547011124 0.913703698868} H47 93 0.0 1 1 {} {0.054980004069 0.792519008649 0.729096913814} H48 94 0.0 1 1 {} {0.541826761 0.460245298888 0.913703698868} H50 95 0.0 1 1 {} {0.554980004069 0.292519008649 0.729096913814} H51 96 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} {7.21047 9.90059 26 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.21047 0 0} {0 9.90059 0} {0 0 26}} {{0.138687214564 0 0} {0 0.101004081575 0} {0 0 0.0384615384615}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 24 0 0 0 25 0 0 0 38 0 0 0 39 0 0 0 48 0 0 0 49 0 0 0 26 1 0 0 27 1 0 0 36 1 0 0 37 1 0 0 50 1 0 0 51 1 0 0 60 2 0 0 61 2 0 0 74 2 0 0 75 2 0 0 86 2 0 0 87 2 0 0 62 3 0 0 63 3 0 0 72 3 0 0 73 3 0 0 84 3 0 0 85 3 0 0 10 4 0 0 12 4 0 0 16 4 0 0 20 4 0 0 11 5 0 0 13 5 0 0 17 5 0 0 21 5 0 0 8 6 0 0 14 6 0 0 18 6 0 0 22 6 0 0 9 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 94 84 0 0 89 85 0 0 95 85 0 0 90 86 0 0 92 86 0 0 91 87 0 0 93 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 0 24 {1 1 0} 0 1 25 0 {0 0 0} 0 2 38 0 {0 0 0} 0 3 0 39 {1 0 0} 0 4 0 48 {1 0 0} 0 5 0 49 {0 1 0} 0 6 26 1 {0 0 0} 0 7 27 1 {0 0 0} 0 8 36 1 {0 0 0} 0 9 37 1 {0 0 0} 0 10 50 1 {0 0 0} 0 11 51 1 {0 0 0} 0 12 2 60 {1 1 0} 0 13 2 61 {1 0 0} 0 14 2 74 {0 1 0} 0 15 75 2 {0 0 0} 0 16 2 86 {0 1 0} 0 17 87 2 {0 0 0} 0 18 62 3 {0 0 0} 0 19 63 3 {0 0 0} 0 20 72 3 {0 0 0} 0 21 73 3 {0 0 0} 0 22 84 3 {0 0 0} 0 23 85 3 {0 0 0} 0 24 10 4 {0 0 0} 0 25 12 4 {0 0 0} 0 26 16 4 {0 0 0} 0 27 20 4 {0 0 0} 0 28 11 5 {0 0 0} 0 29 13 5 {0 0 0} 0 30 17 5 {0 0 0} 0 31 21 5 {0 0 0} 0 32 6 8 {1 0 0} 0 33 14 6 {0 0 0} 0 34 18 6 {0 0 0} 0 35 22 6 {0 0 0} 0 36 9 7 {1 0 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 38 46 {0 1 0} 0 54 39 43 {0 1 0} 0 55 47 39 {0 0 0} 0 56 52 48 {0 0 0} 0 57 56 48 {0 0 0} 0 58 53 49 {0 0 0} 0 59 49 57 {1 0 0} 0 60 54 50 {0 0 0} 0 61 58 50 {0 0 0} 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 65 61 {0 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 {0 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 1 0} 0 77 82 74 {0 0 0} 0 78 79 75 {0 0 0} 0 79 83 75 {0 0 0} 0 80 88 84 {0 0 0} 0 81 94 84 {0 0 0} 0 82 89 85 {0 0 0} 0 83 95 85 {0 0 0} 0 84 90 86 {0 0 0} 0 85 86 92 {1 -1 0} 0 86 91 87 {0 0 0} 0 87 87 93 {1 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