#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 {} {0.0599101766084 0.880179646783 0.25} Mg3 3 1 12 {} {0.940089823392 0.119820353217 0.75} Mg4 4 1 16 {} {0.422944487737 0.893247683856 0.123195490065} S1 5 1 16 {} {0.683807828407 0.893247683856 0.376804509935} S2 6 1 16 {} {0.577055512263 0.106752316144 0.876804509935} S3 7 1 16 {} {0.316192171593 0.106752316144 0.623195490065} S4 8 1 8 {} {0.178766415841 0.19032310632 0.136060518677} O1 9 1 8 {} {0.630910477839 0.19032310632 0.363939481323} O2 10 1 8 {} {0.821233584159 0.80967689368 0.863939481323} O3 11 1 8 {} {0.369089522161 0.80967689368 0.636060518677} O4 12 1 8 {} {0.549444244609 0.880605049131 0.167937272016} O5 13 1 8 {} {0.56995070626 0.880605049131 0.332062727984} O6 14 1 8 {} {0.450555755391 0.119394950869 0.832062727984} O7 15 1 8 {} {0.43004929374 0.119394950869 0.667937272016} O8 16 1 8 {} {0.421533365589 0.981845702129 0.0680836847768} O9 17 1 8 {} {0.596620932282 0.981845702129 0.431916315223} O10 18 1 8 {} {0.578466634411 0.0181542978708 0.931916315223} O11 19 1 8 {} {0.403379067718 0.0181542978708 0.568083684777} O12 20 1 8 {} {0.536365354136 0.52491812576 0.118092821242} O13 21 1 8 {} {0.938716520104 0.52491812576 0.381907178758} O14 22 1 8 {} {0.463634645864 0.47508187424 0.881907178758} O15 23 1 8 {} {0.061283479896 0.47508187424 0.618092821242} O16 24 1 8 {} {0.869602106736 0.442428361746 0.0464319003804} O17 25 1 8 {} {0.687969531518 0.442428361746 0.45356809962} O18 26 1 8 {} {0.130397893264 0.557571638254 0.95356809962} O19 27 1 8 {} {0.312030468482 0.557571638254 0.54643190038} O20 28 1 1 {} {-0.0318424958187 0.376325219295 0.0800606074165} H1 29 1 1 {} {0.655517276523 0.376325219295 0.419939392584} H2 30 1 1 {} {0.0318424958187 0.623674780705 0.919939392584} H3 31 1 1 {} {0.344482723477 0.623674780705 0.580060607416} H4 32 1 1 {} {0.708443431385 0.648639928276 0.0559809795249} H5 33 1 1 {} {0.642916640338 0.648639928276 0.444019020475} H6 34 1 1 {} {0.291556568615 0.351360071724 0.944019020475} H7 35 1 1 {} {0.357083359662 0.351360071724 0.555980979525} H8 36 1 8 {} {0.208415791148 0.655490200004 0.0693371376799} O21 37 1 8 {} {0.136094008848 0.655490200004 0.43066286232} O22 38 1 8 {} {0.791584208852 0.344509799996 0.93066286232} O23 39 1 8 {} {0.863905991152 0.344509799996 0.56933713768} O24 40 1 1 {} {0.277436435469 0.416764457954 0.0666922139094} H9 41 1 1 {} {0.305799106577 0.416764457954 0.433307786091} H10 42 1 1 {} {0.722563564531 0.583235542046 0.933307786091} H11 43 1 1 {} {0.694200893423 0.583235542046 0.566692213909} H12 44 1 1 {} {0.324947673087 0.603858006518 0.0909131727007} H13 45 1 1 {} {0.0711943203946 0.603858006518 0.409086827299} H14 46 1 1 {} {0.675052326913 0.396141993482 0.909086827299} H15 47 1 1 {} {0.928805679605 0.396141993482 0.590913172701} H16 48 1 8 {} {0.756004141809 0.108850005337 0.0212156329003} O25 49 1 8 {} {0.135145852854 0.108850005337 0.4787843671} O26 50 1 8 {} {0.243995858191 -0.108850005337 0.9787843671} O27 51 1 8 {} {0.864854147146 -0.108850005337 0.5212156329} O28 52 1 1 {} {0.658598719937 0.273092707085 0.0520892477747} H17 53 1 1 {} {0.0683085729777 0.273092707085 0.447910752225} H18 54 1 1 {} {0.341401280063 0.726907292915 0.947910752225} H19 55 1 1 {} {0.931691427022 0.726907292915 0.552089247775} H20 56 1 1 {} {0.690971642777 0.0660291770937 -0.00369458109634} H21 57 1 1 {} {0.242999180129 0.0660291770937 0.503694581096} H22 58 1 1 {} {0.309028357223 0.933970822906 0.00369458109634} H23 59 1 1 {} {0.757000819871 0.933970822906 0.496305418904} H24 60 1 8 {} {0.73201422608 0.298089422891 0.280522820005} O29 61 1 8 {} {0.969896351029 0.298089422891 0.219477179995} O30 62 1 8 {} {0.26798577392 0.701910577109 0.719477179995} O31 63 1 8 {} {0.030103648971 0.701910577109 0.780522820005} O32 64 1 1 {} {0.728513142691 0.201519114419 0.30917502978} H25 65 1 1 {} {0.0699677428902 0.201519114419 0.19082497022} H26 66 1 1 {} {0.271486857309 0.798480885581 0.69082497022} H27 67 1 1 {} {0.93003225711 0.798480885581 0.80917502978} H28 68 1 1 {} {0.67075784464 0.519733979083 0.298592358889} H29 69 1 1 {} {0.809508176277 0.519733979083 0.201407641111} H30 70 1 1 {} {0.32924215536 0.480266020917 0.701407641111} H31 71 1 1 {} {0.190491823723 0.480266020917 0.798592358889} H32 72 1 8 {} {0.136608286751 0.490450769684 0.282451049429} O33 73 1 8 {} {0.372940943564 0.490450769684 0.217548950571} O34 74 1 8 {} {0.863391713249 0.509549230316 0.717548950571} O35 75 1 8 {} {0.627059056436 0.509549230316 0.782451049429} O36 76 1 1 {} {0.29109205338 0.265040889415 0.301572511122} H33 77 1 1 {} {0.443867057206 0.265040889415 0.198427488878} H34 78 1 1 {} {0.70890794662 0.734959110585 0.698427488878} H35 79 1 1 {} {0.556132942794 0.734959110585 0.801572511122} H36 80 1 1 {} {0.0740539145819 0.427897947063 0.265586112373} H37 81 1 1 {} {0.498048138355 0.427897947063 0.234413887627} H38 82 1 1 {} {-0.0740539145819 0.572102052937 0.734413887627} H39 83 1 1 {} {0.501951861645 0.572102052937 0.765586112373} H40 84 1 8 {} {0.912390635301 0.883402538882 0.179351711044} O37 85 1 8 {} {0.204206825817 0.883402538882 0.320648288956} O38 86 1 8 {} {0.0876093646987 0.116597461118 0.820648288956} O39 87 1 8 {} {0.795793174183 0.116597461118 0.679351711044} O40 88 1 1 {} {0.00641676418247 0.654013334947 0.157284432087} H41 89 1 1 {} {0.33956990087 0.654013334947 0.342715567913} H42 90 1 1 {} {-0.00641676418247 0.345986665053 0.842715567913} H43 91 1 1 {} {0.66043009913 0.345986665053 0.657284432087} H44 92 1 1 {} {0.787565494221 0.10167014694 0.154381295411} H45 93 1 1 {} {0.110764358839 0.10167014694 0.345618704589} H46 94 1 1 {} {0.212434505779 0.89832985306 0.845618704589} H47 95 1 1 {} {0.889235641161 0.89832985306 0.654381295411} 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} {9.96246670291 6.13905059967 24.2090168101 97.4772048698 99.2288964042 35.766935534} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.962392811 0 -0.03837037817} {4.981196406 3.588210774 -0.01918518908} {-3.790555602 0 23.91041997}} {{0.100438818241 0 0.000161179746893} {-0.139345214521 0.278690429014 0} {0.0159227201204 0 0.0418483222816}} @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