#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 {} {0.98743952832 0.979824350866 0.58337812018} Mg1 1 0.0 1 12 {} {0.48743952832 0.479824350866 0.58337812018} Mg2 2 0.0 1 12 {} {0.946395077514 0.925095735384 0.816358276126} Mg3 3 0.0 1 12 {} {0.446395077514 0.425095735384 0.816358276126} Mg4 4 0.0 1 16 {} {0.441649930117 0.828200154846 0.731009755911} S1 5 0.0 1 16 {} {0.558943317763 0.145564667369 0.491466352601} S2 6 0.0 1 16 {} {0.941649930117 0.328200154846 0.731009755911} S3 7 0.0 1 16 {} {0.058943317763 0.645564667369 0.491466352601} S4 8 0.0 1 8 {} {0.112877185905 0.246724027778 0.723847928375} O1 9 0.0 1 8 {} {0.909350204596 0.732969617976 0.472102850249} O2 10 0.0 1 8 {} {0.612877185905 0.746724027778 0.723847928375} O3 11 0.0 1 8 {} {0.409350204596 0.232969617976 0.472102850249} O4 12 0.0 1 8 {} {0.44461958907 0.87823891266 0.788285224967} O6 13 0.0 1 8 {} {0.583838294184 0.0201105070731 0.463554415381} O7 14 0.0 1 8 {} {0.94461958907 0.37823891266 0.788285224967} O9 15 0.0 1 8 {} {0.083838294184 0.520110507073 0.463554415381} O10 16 0.0 1 8 {} {0.435111143887 0.948107927711 0.699328022554} O11 17 0.0 1 8 {} {0.509889206221 0.10653117743 0.547821013466} O12 18 0.0 1 8 {} {0.935111143887 0.448107927711 0.699328022554} O13 19 0.0 1 8 {} {0.00988920622141 0.60653117743 0.547821013466} O14 20 0.0 1 8 {} {0.278747363044 0.738686848245 0.724976944375} O15 21 0.0 1 8 {} {0.735768053949 0.226668742864 0.494130382194} O16 22 0.0 1 8 {} {0.778747363044 0.238686848245 0.724976944375} O17 23 0.0 1 8 {} {0.235768053949 0.726668742864 0.494130382194} O18 24 0.0 1 8 {} {0.168305844182 0.0621353312082 0.638573484734} O19 25 0.0 1 8 {} {0.776041280077 0.875307260938 0.54433262406} O20 26 0.0 1 8 {} {0.668305844182 0.562135331208 0.638573484734} O21 27 0.0 1 8 {} {0.276041280077 0.375307260938 0.54433262406} O22 28 0.0 1 1 {} {0.138615974767 0.140975563268 0.659341464423} H1 29 0.0 1 1 {} {0.829965686447 0.816530540728 0.514676344238} H2 30 0.0 1 1 {} {0.638615974767 0.640975563268 0.659341464423} H3 31 0.0 1 1 {} {0.329965686447 0.316530540728 0.514676344238} H4 32 0.0 1 1 {} {0.267816876855 0.0140215559939 0.656357501356} H5 33 0.0 1 1 {} {0.689538671796 0.934127504098 0.52516213253} H6 34 0.0 1 1 {} {0.767816876855 0.514021555994 0.656357501356} H7 35 0.0 1 1 {} {0.189538671796 0.434127504098 0.52516213253} H8 36 0.0 1 8 {} {0.264498257443 0.502580046672 0.638636274984} O23 37 0.0 1 8 {} {0.687105063252 0.474746398107 0.530794545935} O24 38 0.0 1 8 {} {0.764498257443 0.00258004667212 0.638636274984} O25 39 0.0 1 8 {} {0.187105063252 0.974746398107 0.530794545935} O26 40 0.0 1 1 {} {0.165483541878 0.460545180213 0.618501861686} H9 41 0.0 1 1 {} {0.80606563059 0.52385251292 0.535824717932} H10 42 0.0 1 1 {} {0.665483541878 0.960545180213 0.618501861686} H11 43 0.0 1 1 {} {0.30606563059 0.02385251292 0.535824717932} H12 44 0.0 1 1 {} {0.225763581891 0.597492727003 0.640272312591} H13 45 0.0 1 1 {} {0.71028848401 0.393666602694 0.508937536715} H14 46 0.0 1 1 {} {0.725763581891 0.0974927270028 0.640272312591} H15 47 0.0 1 1 {} {0.21028848401 0.893666602694 0.508937536715} H16 48 0.0 1 8 {} {0.0924601110444 0.787467129619 0.612419605734} O27 49 0.0 1 8 {} {0.945503798982 0.188865540349 0.569794753985} O28 50 0.0 1 8 {} {0.592460111044 0.287467129619 0.612419605734} O29 51 0.0 1 8 {} {0.445503798982 0.688865540349 0.569794753985} O30 52 0.0 1 1 {} {0.223394413975 0.791560872766 0.601212422399} H17 53 0.0 1 1 {} {0.86354073153 0.200487998187 0.536659296707} H18 54 0.0 1 1 {} {0.723394413975 0.291560872766 0.601212422399} H19 55 0.0 1 1 {} {0.36354073153 0.700487998187 0.536659296707} H20 56 0.0 1 1 {} {0.0434920729982 0.714261418153 0.586198954601} H21 57 0.0 1 1 {} {0.0634588182103 0.234260135224 0.561241663612} H22 58 0.0 1 1 {} {0.543492072998 0.214261418153 0.586198954601} H23 59 0.0 1 1 {} {0.56345881821 0.734260135224 0.561241663612} H24 60 0.0 1 8 {} {0.162630253277 0.0597217944044 0.795415441909} O31 61 0.0 1 8 {} {0.155235256717 0.792589551759 0.84450564865} O32 62 0.0 1 8 {} {0.662630253277 0.559721794404 0.795415441909} O33 63 0.0 1 8 {} {0.655235256717 0.292589551759 0.84450564865} O34 64 0.0 1 1 {} {0.141580635669 0.11983725166 0.764652992487} H25 65 0.0 1 1 {} {0.146065533906 0.70050968368 0.829562302341} H26 66 0.0 1 1 {} {0.641580635669 0.61983725166 0.764652992487} H27 67 0.0 1 1 {} {0.646065533906 0.20050968368 0.829562302341} H28 68 0.0 1 1 {} {0.274761791255 0.00522334048246 0.787453713986} H29 69 0.0 1 1 {} {0.271381272479 0.825184924787 0.827455345305} H30 70 0.0 1 1 {} {0.774761791255 0.505223340482 0.787453713986} H31 71 0.0 1 1 {} {0.771381272479 0.325184924787 0.827455345305} H32 72 0.0 1 8 {} {0.227132657469 0.556158635274 0.79453636481} O35 73 0.0 1 8 {} {0.239603713234 0.297874252878 0.845327806609} O36 74 0.0 1 8 {} {0.727132657469 0.0561586352735 0.79453636481} O37 75 0.0 1 8 {} {0.739603713234 0.797874252878 0.845327806609} O38 76 0.0 1 1 {} {0.114805218571 0.500719396954 0.787250450217} H33 77 0.0 1 1 {} {0.122053053376 0.326933524622 0.828586876421} H34 78 0.0 1 1 {} {0.614805218571 0.000719396954021 0.787250450217} H35 79 0.0 1 1 {} {0.622053053376 0.826933524622 0.828586876421} H36 80 0.0 1 1 {} {0.249947378924 0.614481685078 0.762937261097} H37 81 0.0 1 1 {} {0.243325570298 0.20141585872 0.834782622662} H38 82 0.0 1 1 {} {0.749947378924 0.114481685078 0.762937261097} H39 83 0.0 1 1 {} {0.743325570298 0.70141585872 0.834782622662} H40 84 0.0 1 8 {} {0.433929906829 0.530536218141 0.888475550035} O39 85 0.0 1 8 {} {0.448333639556 0.344427735465 0.745440820551} O40 86 0.0 1 8 {} {0.933929906829 0.0305362181406 0.888475550035} O42 87 0.0 1 8 {} {0.948333639556 0.844427735465 0.745440820551} O43 88 0.0 1 1 {} {0.370235669141 0.616887056996 0.887143461397} H41 89 0.0 1 1 {} {0.334476409562 0.324424439735 0.725838363113} H42 90 0.0 1 1 {} {0.870235669141 0.116887056996 0.887143461397} H44 91 0.0 1 1 {} {0.834476409562 0.824424439735 0.725838363113} H45 92 0.0 1 1 {} {0.876572589274 0.980176163992 0.916428756374} H47 93 0.0 1 1 {} {0.0568849859656 0.81329148703 0.725567087436} H48 94 0.0 1 1 {} {0.376572589274 0.480176163992 0.916428756374} H50 95 0.0 1 1 {} {0.556884985966 0.31329148703 0.725567087436} 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 {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 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