#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 0 0.588269230769} Mg1 1 0.0 -1 12 {} {0.5 0.5 0.588269230769} Mg2 2 0.0 -1 12 {} {0.938743165564 0.9 0.818249999999} Mg3 3 0.0 -1 12 {} {0.438743165563 0.4 0.818249999999} Mg4 4 0.0 -1 16 {} {0.446539726861 0.820868087584 0.701584052942} S1 5 0.0 -1 16 {} {0.553460273139 0.179131912416 0.474954408597} S2 6 0.0 -1 16 {} {0.946539726861 0.320868087584 0.701584052942} S3 7 0.0 -1 16 {} {0.053460273139 0.679131912416 0.474954408597} S4 8 0.0 -1 8 {} {0.09431382659 0.218947684455 0.71307838592} O1 9 0.0 -1 8 {} {0.90568617341 0.781052315545 0.463460075619} O2 10 0.0 -1 8 {} {0.59431382659 0.718947684455 0.71307838592} O3 11 0.0 -1 8 {} {0.40568617341 0.281052315545 0.463460075619} O4 12 0.0 -1 8 {} {0.441007196034 0.923903639769 0.74274419867} O6 13 0.0 -1 8 {} {0.558992803966 0.076096360231 0.433794262869} O7 14 0.0 -1 8 {} {0.941007196034 0.423903639769 0.74274419867} O9 15 0.0 -1 8 {} {0.058992803966 0.576096360231 0.433794262869} O10 16 0.0 -1 8 {} {0.490536773775 0.886134747343 0.650795165955} O11 17 0.0 -1 8 {} {0.509463226225 0.113865252657 0.525743295583} O12 18 0.0 -1 8 {} {0.990536773775 0.386134747343 0.650795165955} O13 19 0.0 -1 8 {} {0.009463226225 0.613865252657 0.525743295583} O14 20 0.0 -1 8 {} {0.262866157057 0.752023677121 0.697036039598} O15 21 0.0 -1 8 {} {0.737133842943 0.247976322879 0.479502421941} O16 22 0.0 -1 8 {} {0.762866157057 0.252023677121 0.697036039598} O17 23 0.0 -1 8 {} {0.237133842943 0.747976322879 0.479502421941} O18 24 0.0 -1 8 {} {0.220299908401 0.0714912729592 0.630363891167} O19 25 0.0 -1 8 {} {0.779700091599 0.928508727041 0.546174570371} O20 26 0.0 -1 8 {} {0.720299908401 0.571491272959 0.630363891167} O21 27 0.0 -1 8 {} {0.279700091599 0.428508727041 0.546174570371} O22 28 0.0 -1 1 {} {0.188482863396 0.123846656072 0.661343228008} H1 29 0.0 -1 1 {} {0.811517136604 0.876153343928 0.51519523353} H2 30 0.0 -1 1 {} {0.688482863396 0.623846656072 0.661343228008} H3 31 0.0 -1 1 {} {0.311517136604 0.376153343928 0.51519523353} H4 32 0.0 -1 1 {} {0.323791297623 0.009823907123 0.638899281233} H5 33 0.0 -1 1 {} {0.676208702377 0.990176092877 0.537639180306} H6 34 0.0 -1 1 {} {0.823791297623 0.509823907123 0.638899281233} H7 35 0.0 -1 1 {} {0.176208702377 0.490176092877 0.537639180306} H8 36 0.0 -1 8 {} {0.329506627024 0.505255422667 0.652232932606} O23 37 0.0 -1 8 {} {0.670493372976 0.494744577333 0.524305528932} O24 38 0.0 -1 8 {} {0.829506627024 0.0052554226666 0.652232932606} O25 39 0.0 -1 8 {} {0.170493372976 0.994744577333 0.524305528932} O26 40 0.0 -1 1 {} {0.210273623911 0.45642487886 0.649104632772} H9 41 0.0 -1 1 {} {0.789726376089 0.54357512114 0.527433828766} H10 42 0.0 -1 1 {} {0.710273623911 0.95642487886 0.649104632772} H11 43 0.0 -1 1 {} {0.289726376089 0.0435751211398 0.527433828766} H12 44 0.0 -1 1 {} {0.303050182065 0.587772216008 0.671987234618} H13 45 0.0 -1 1 {} {0.696949817935 0.412227783992 0.50455122692} H14 46 0.0 -1 1 {} {0.803050182065 0.0877722160078 0.671987234618} H15 47 0.0 -1 1 {} {0.196949817935 0.912227783992 0.50455122692} H16 48 0.0 -1 8 {} {0.0555744194155 0.800672041313 0.607377900896} O27 49 0.0 -1 8 {} {0.944425580584 0.199327958687 0.569160560642} O28 50 0.0 -1 8 {} {0.555574419416 0.300672041313 0.607377900896} O29 51 0.0 -1 8 {} {0.444425580584 0.699327958687 0.569160560642} O30 52 0.0 -1 1 {} {0.137203801797 0.773959459304 0.635887770116} H17 53 0.0 -1 1 {} {0.862796198203 0.226040540696 0.540650691423} H18 54 0.0 -1 1 {} {0.637203801797 0.273959459304 0.635887770116} H19 55 0.0 -1 1 {} {0.362796198203 0.726040540696 0.540650691423} H20 56 0.0 -1 1 {} {0.036888009234 0.724094141763 0.584022812909} H21 57 0.0 -1 1 {} {0.963111990766 0.275905858237 0.592515648629} H22 58 0.0 -1 1 {} {0.536888009234 0.224094141763 0.584022812909} H23 59 0.0 -1 1 {} {0.463111990766 0.775905858237 0.592515648629} H24 60 0.0 -1 8 {} {0.146806262201 0.031636183105 0.789826704265} O31 61 0.0 -1 8 {} {0.146806262201 0.768363816895 0.846673295738} O32 62 0.0 -1 8 {} {0.646806262201 0.531636183105 0.789826704265} O33 63 0.0 -1 8 {} {0.646806262201 0.268363816895 0.846673295738} O34 64 0.0 -1 1 {} {0.097959988477 0.0930778339672 0.762796977151} H25 65 0.0 -1 1 {} {0.097959988477 0.706922166033 0.873703022847} H26 66 0.0 -1 1 {} {0.597959988477 0.593077833967 0.762796977151} H27 67 0.0 -1 1 {} {0.597959988477 0.206922166033 0.873703022847} H28 68 0.0 -1 1 {} {0.257895190327 0.989081055989 0.77368591758} H29 69 0.0 -1 1 {} {0.257895190327 0.810918944011 0.862814082418} H30 70 0.0 -1 1 {} {0.757895190327 0.489081055989 0.77368591758} H31 71 0.0 -1 1 {} {0.757895190327 0.310918944011 0.862814082418} H32 72 0.0 -1 8 {} {0.245917773335 0.533750770227 0.789385766227} O35 73 0.0 -1 8 {} {0.245917773335 0.266249229773 0.847114233776} O36 74 0.0 -1 8 {} {0.745917773335 0.0337507702272 0.789385766227} O37 75 0.0 -1 8 {} {0.745917773335 0.766249229773 0.847114233776} O38 76 0.0 -1 1 {} {0.134830178945 0.500408105351 0.771118138377} H33 77 0.0 -1 1 {} {0.134830178945 0.299591894649 0.865381861621} H34 78 0.0 -1 1 {} {0.634830178945 0.000408105351 0.771118138377} H35 79 0.0 -1 1 {} {0.634830178945 0.799591894649 0.865381861621} H36 80 0.0 -1 1 {} {0.213522043948 0.62000335123 0.805992563866} H37 81 0.0 -1 1 {} {0.213522043948 0.17999664877 0.830507436137} H38 82 0.0 -1 1 {} {0.713522043948 0.12000335123 0.805992563866} H39 83 0.0 -1 1 {} {0.713522043948 0.67999664877 0.830507436137} H40 84 0.0 -1 8 {} {0.441372551231 0.515944260227 0.883811479277} O39 85 0.0 -1 8 {} {0.441372551231 0.284055739773 0.752688520726} O40 86 0.0 -1 8 {} {0.941372551231 0.0159442602272 0.883811479277} O42 87 0.0 -1 8 {} {0.941372551231 0.784055739773 0.752688520726} O43 88 0.0 -1 1 {} {0.328290866342 0.528126513092 0.904463034479} H41 89 0.0 -1 1 {} {0.328290866342 0.271873486908 0.732036965524} H42 90 0.0 -1 1 {} {0.828290866342 0.0281265130924 0.904463034479} H44 91 0.0 -1 1 {} {0.828290866342 0.771873486908 0.732036965524} H45 92 0.0 -1 1 {} {0.0514952178785 0.0218389247376 0.906215731854} H47 93 0.0 -1 1 {} {0.0514952178785 0.778161075262 0.730284268144} H48 94 0.0 -1 1 {} {0.551495217878 0.521838924738 0.906215731854} H50 95 0.0 -1 1 {} {0.551495217878 0.278161075262 0.730284268144} 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 88 84 0 0 82 74 0 0 67 63 0 0 42 38 0 0 87 2 0 0 70 62 0 0 34 26 0 0 55 51 0 0 74 2 0 0 58 50 0 0 39 0 0 0 14 6 0 2 81 73 0 0 45 37 0 0 11 5 0 2 66 62 0 0 18 6 0 2 69 61 0 0 33 25 0 0 54 50 0 0 47 39 0 0 25 0 0 0 77 73 0 0 22 6 0 2 61 2 0 0 80 72 0 0 44 36 0 0 48 0 0 0 10 4 0 2 65 61 0 0 79 75 0 0 32 24 0 0 73 3 0 0 17 5 0 2 8 6 0 2 94 84 0 0 53 49 0 0 46 38 0 0 31 27 0 0 95 85 0 0 76 72 0 0 19 7 0 2 13 5 0 2 83 75 0 0 38 0 0 0 93 87 0 0 64 60 0 0 57 49 0 0 86 2 0 0 78 74 0 0 71 63 0 0 35 27 0 0 49 0 0 0 16 4 0 2 52 48 0 0 63 3 0 0 23 7 0 2 59 51 0 0 43 39 0 0 30 26 0 0 24 0 0 0 56 48 0 0 21 5 0 2 41 37 0 0 26 1 0 0 27 1 0 0 62 3 0 0 29 25 0 0 37 1 0 0 72 3 0 0 91 87 0 0 68 60 0 0 12 4 0 2 40 36 0 0 9 7 0 2 92 86 0 0 28 24 0 0 36 1 0 0 60 2 0 0 90 86 0 0 20 4 0 2 75 2 0 0 51 1 0 0 85 3 0 0 50 1 0 0 84 3 0 0 89 85 0 0 15 7 0 2 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 84 88 {0 0 0} 0 1 82 74 {0 0 0} 0 2 63 67 {0 0 0} 0 3 38 42 {0 -1 0} 0 4 87 2 {0 0 0} 0 5 70 62 {0 0 0} 0 6 34 26 {0 0 0} 0 7 51 55 {0 0 0} 0 8 74 2 {0 -1 0} 0 9 58 50 {0 0 0} 0 10 0 39 {0 -1 0} 0 11 6 14 {0 0 0} 0 12 81 73 {0 0 0} 0 13 45 37 {0 0 0} 0 14 5 11 {0 0 0} 0 15 62 66 {0 0 0} 0 16 18 6 {0 0 0} 0 17 69 61 {0 0 0} 0 18 33 25 {0 0 0} 0 19 50 54 {0 0 0} 0 20 47 39 {0 0 0} 0 21 25 0 {1 1 0} 0 22 73 77 {0 0 0} 0 23 22 6 {0 0 0} 0 24 2 61 {1 0 0} 0 25 80 72 {0 0 0} 0 26 44 36 {0 0 0} 0 27 0 48 {0 -1 0} 0 28 4 10 {0 0 0} 0 29 61 65 {0 0 0} 0 30 75 79 {0 0 0} 0 31 32 24 {0 0 0} 0 32 3 73 {0 0 0} 0 33 5 17 {0 0 0} 0 34 6 8 {1 0 0} 0 35 84 94 {0 0 0} 0 36 49 53 {0 0 0} 0 37 46 38 {0 0 0} 0 38 27 31 {0 0 0} 0 39 85 95 {0 0 0} 0 40 72 76 {0 0 0} 0 41 7 19 {0 0 0} 0 42 13 5 {0 0 0} 0 43 75 83 {0 0 0} 0 44 38 0 {1 0 0} 0 45 87 93 {1 0 0} 0 46 60 64 {0 0 0} 0 47 57 49 {0 0 0} 0 48 2 86 {0 1 0} 0 49 74 78 {0 0 0} 0 50 63 71 {0 0 0} 0 51 27 35 {0 0 0} 0 52 0 49 {-1 0 0} 0 53 4 16 {0 0 0} 0 54 48 52 {0 0 0} 0 55 3 63 {0 0 0} 0 56 7 23 {0 0 0} 0 57 51 59 {0 0 0} 0 58 39 43 {0 1 0} 0 59 26 30 {0 0 0} 0 60 0 24 {0 0 0} 0 61 56 48 {0 0 0} 0 62 21 5 {0 0 0} 0 63 37 41 {0 0 0} 0 64 26 1 {0 0 0} 0 65 27 1 {0 0 0} 0 66 62 3 {0 0 0} 0 67 25 29 {0 0 0} 0 68 1 37 {0 0 0} 0 69 3 72 {0 0 0} 0 70 87 91 {0 0 0} 0 71 68 60 {0 1 0} 0 72 4 12 {0 0 0} 0 73 36 40 {0 0 0} 0 74 9 7 {1 0 0} 0 75 86 92 {1 0 0} 0 76 24 28 {0 0 0} 0 77 36 1 {0 0 0} 0 78 60 2 {-1 -1 0} 0 79 90 86 {0 0 0} 0 80 20 4 {0 0 0} 0 81 2 75 {0 0 0} 0 82 1 51 {0 0 0} 0 83 3 85 {0 0 0} 0 84 50 1 {0 0 0} 0 85 84 3 {0 0 0} 0 86 89 85 {0 0 0} 0 87 15 7 {0 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