#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 {} {-0.0269446814522 -0.0132381030362 0.581941585821} Mg1 1 0.0 1 12 {} {0.473055318548 0.486761896964 0.581941585821} Mg2 2 0.0 1 12 {} {0.960598561973 0.923076570093 0.816332897505} Mg3 3 0.0 1 12 {} {0.460598561973 0.423076570093 0.816332897505} Mg4 4 0.0 1 16 {} {0.44822070731 0.827544807746 0.731247581188} S1 5 0.0 1 16 {} {0.533937023196 0.153273178574 0.485555282167} S2 6 0.0 1 16 {} {0.94822070731 0.327544807746 0.731247581188} S3 7 0.0 1 16 {} {0.0339370231965 0.653273178574 0.485555282167} S4 8 0.0 1 8 {} {0.120529936652 0.247643692626 0.722723824042} O1 9 0.0 1 8 {} {0.882225663983 0.748531774337 0.473474691408} O2 10 0.0 1 8 {} {0.620529936652 0.747643692626 0.722723824042} O3 11 0.0 1 8 {} {0.382225663983 0.248531774337 0.473474691408} O4 12 0.0 1 8 {} {0.459311897326 0.882423734553 0.787904451581} O6 13 0.0 1 8 {} {0.54485331786 0.0368417188385 0.452414730223} O7 14 0.0 1 8 {} {0.959311897326 0.382423734553 0.787904451581} O9 15 0.0 1 8 {} {0.0448533178596 0.536841718838 0.452414730223} O10 16 0.0 1 8 {} {0.43091370834 0.943669146977 0.697920401821} O11 17 0.0 1 8 {} {0.499883499991 0.100272518412 0.542039323248} O12 18 0.0 1 8 {} {0.93091370834 0.443669146977 0.697920401821} O13 19 0.0 1 8 {} {-0.000116500008925 0.600272518412 0.542039323248} O14 20 0.0 1 8 {} {0.286549995418 0.735279548673 0.728913168353} O15 21 0.0 1 8 {} {0.714796861285 0.230386066551 0.488633406506} O16 22 0.0 1 8 {} {0.786549995418 0.235279548673 0.728913168353} O17 23 0.0 1 8 {} {0.214796861285 0.730386066551 0.488633406506} O18 24 0.0 1 8 {} {0.16010401012 0.0632562269397 0.636656185741} O19 25 0.0 1 8 {} {0.754805203463 0.887608665399 0.546747090193} O20 26 0.0 1 8 {} {0.66010401012 0.56325622694 0.636656185741} O21 27 0.0 1 8 {} {0.254805203463 0.387608665399 0.546747090193} O22 28 0.0 1 1 {} {0.130537187716 0.136120171467 0.660437117629} H1 29 0.0 1 1 {} {0.801197914082 0.833896503727 0.514637679239} H2 30 0.0 1 1 {} {0.630537187716 0.636120171467 0.660437117629} H3 31 0.0 1 1 {} {0.301197914082 0.333896503727 0.514637679239} H4 32 0.0 1 1 {} {0.25928510605 0.0110413344566 0.652751439931} H5 33 0.0 1 1 {} {0.66005560612 0.95394152422 0.535300083514} H6 34 0.0 1 1 {} {0.75928510605 0.511041334457 0.652751439931} H7 35 0.0 1 1 {} {0.16005560612 0.45394152422 0.535300083514} H8 36 0.0 1 8 {} {0.259625541986 0.519365887663 0.640099518617} O23 37 0.0 1 8 {} {0.679956645066 0.46741276983 0.532685526942} O24 38 0.0 1 8 {} {0.759625541986 0.0193658876631 0.640099518617} O25 39 0.0 1 8 {} {0.179956645066 0.96741276983 0.532685526942} O26 40 0.0 1 1 {} {0.16129347165 0.461884685043 0.626432059811} H9 41 0.0 1 1 {} {0.798968773221 0.519274455179 0.534502853687} H10 42 0.0 1 1 {} {0.66129347165 0.961884685043 0.626432059811} H11 43 0.0 1 1 {} {0.298968773221 0.0192744551795 0.534502853687} H12 44 0.0 1 1 {} {0.207230905007 0.611094514892 0.636781997154} H13 45 0.0 1 1 {} {0.69493908964 0.389502009971 0.508480576469} H14 46 0.0 1 1 {} {0.707230905007 0.111094514892 0.636781997154} H15 47 0.0 1 1 {} {0.19493908964 0.889502009971 0.508480576469} H16 48 0.0 1 8 {} {0.0761689043089 0.780866051376 0.61013242243} O27 49 0.0 1 8 {} {0.930884869461 0.191233793955 0.563836128324} O28 50 0.0 1 8 {} {0.576168904309 0.280866051376 0.61013242243} O29 51 0.0 1 8 {} {0.430884869461 0.691233793955 0.563836128324} O30 52 0.0 1 1 {} {0.202030781127 0.794335909892 0.596160725841} H17 53 0.0 1 1 {} {0.848098897991 0.201884072163 0.531117618296} H18 54 0.0 1 1 {} {0.702030781127 0.294335909892 0.596160725841} H19 55 0.0 1 1 {} {0.348098897991 0.701884072163 0.531117618296} H20 56 0.0 1 1 {} {0.0267644430127 0.711120961836 0.583408762834} H21 57 0.0 1 1 {} {0.0463281244298 0.239865713782 0.555895395531} H22 58 0.0 1 1 {} {0.526764443013 0.211120961836 0.583408762834} H23 59 0.0 1 1 {} {0.54632812443 0.739865713782 0.555895395531} H24 60 0.0 1 8 {} {0.173784008259 0.0588692470868 0.794488238421} O31 61 0.0 1 8 {} {0.170757213523 0.796700809566 0.846164073149} O32 62 0.0 1 8 {} {0.673784008259 0.558869247087 0.794488238421} O33 63 0.0 1 8 {} {0.670757213523 0.296700809566 0.846164073149} O34 64 0.0 1 1 {} {0.152145391258 0.118947203706 0.76383679169} H25 65 0.0 1 1 {} {0.165588954793 0.701964742199 0.833541507056} H26 66 0.0 1 1 {} {0.652145391258 0.618947203706 0.76383679169} H27 67 0.0 1 1 {} {0.665588954793 0.201964742199 0.833541507056} H28 68 0.0 1 1 {} {0.287604236505 0.00548775065904 0.78684145499} H29 69 0.0 1 1 {} {0.287734429376 0.828026042707 0.82940442503} H30 70 0.0 1 1 {} {0.787604236505 0.505487750659 0.78684145499} H31 71 0.0 1 1 {} {0.787734429376 0.328026042707 0.82940442503} H32 72 0.0 1 8 {} {0.242041354177 0.555976547803 0.799023867446} O35 73 0.0 1 8 {} {0.253474105681 0.294190191021 0.845514751769} O36 74 0.0 1 8 {} {0.742041354177 0.055976547803 0.799023867446} O37 75 0.0 1 8 {} {0.753474105681 0.794190191021 0.845514751769} O38 76 0.0 1 1 {} {0.129928537047 0.500877582917 0.790491256387} H33 77 0.0 1 1 {} {0.135610193678 0.32428039006 0.829321344418} H34 78 0.0 1 1 {} {0.629928537047 0.000877582917051 0.790491256387} H35 79 0.0 1 1 {} {0.635610193678 0.82428039006 0.829321344418} H36 80 0.0 1 1 {} {0.265118294812 0.616344836263 0.76783730305} H37 81 0.0 1 1 {} {0.254183321774 0.198127720045 0.834751020804} H38 82 0.0 1 1 {} {0.765118294812 0.116344836263 0.76783730305} H39 83 0.0 1 1 {} {0.754183321774 0.698127720045 0.834751020804} H40 84 0.0 1 8 {} {0.474763599014 0.516552179337 0.890797109318} O39 85 0.0 1 8 {} {0.456150878822 0.341377671102 0.746031120919} O40 86 0.0 1 8 {} {0.974763599014 0.0165521793365 0.890797109318} O42 87 0.0 1 8 {} {0.956150878822 0.841377671102 0.746031120919} O43 88 0.0 1 1 {} {0.37437634363 0.575740869001 0.901572821334} H41 89 0.0 1 1 {} {0.342237696956 0.320473272863 0.7265953257} H42 90 0.0 1 1 {} {0.87437634363 0.0757408690007 0.901572821334} H44 91 0.0 1 1 {} {0.842237696956 0.820473272863 0.7265953257} H45 92 0.0 1 1 {} {-0.00927185476864 -0.0502693368159 0.917867196699} H47 93 0.0 1 1 {} {0.065544639131 0.806922374346 0.727313555772} H48 94 0.0 1 1 {} {0.490728145231 0.449730663184 0.917867196699} H50 95 0.0 1 1 {} {0.565544639131 0.306922374346 0.727313555772} 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 0 38 {0 1 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 {1 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 1 0} 0 53 46 38 {0 0 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 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 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 92 86 {0 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