#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 {} {0.0617344080881 0.876531173824 0.25} Mg3 3 1 12 {} {0.938265591912 0.123468826176 0.75} Mg4 4 1 16 {} {0.423575517274 0.893107848581 0.123184801222} S1 5 1 16 {} {0.683316634146 0.893107848581 0.376815198778} S2 6 1 16 {} {0.576424482726 0.106892151419 0.876815198778} S3 7 1 16 {} {0.316683365854 0.106892151419 0.623184801222} S4 8 1 8 {} {0.179061638788 0.188505122537 0.135760353197} O1 9 1 8 {} {0.632433248675 0.188505122537 0.364239646803} O2 10 1 8 {} {0.820938361212 0.811494877463 0.864239646803} O3 11 1 8 {} {0.367566751325 0.811494877463 0.635760353197} O4 12 1 8 {} {0.549711939454 0.88235741602 0.167962933022} O5 13 1 8 {} {0.567930634526 0.88235741602 0.332037066978} O6 14 1 8 {} {0.450288060546 0.11764258398 0.832037066978} O7 15 1 8 {} {0.432069365474 0.11764258398 0.667962933022} O8 16 1 8 {} {0.42279732053 0.980686678605 0.067938474896} O9 17 1 8 {} {0.596516000865 0.980686678605 0.432061525104} O10 18 1 8 {} {0.57720267947 0.019313321395 0.932061525104} O11 19 1 8 {} {0.403483999135 0.019313321395 0.567938474896} O12 20 1 8 {} {0.536506480848 0.525799131762 0.118201700693} O13 21 1 8 {} {0.93769438739 0.525799131762 0.381798299307} O14 22 1 8 {} {0.463493519152 0.474200868238 0.881798299307} O15 23 1 8 {} {0.0623056126101 0.474200868238 0.618201700693} O16 24 1 8 {} {0.86945195057 0.440530929488 0.0457497156497} O17 25 1 8 {} {0.690017119942 0.440530929488 0.45425028435} O18 26 1 8 {} {0.13054804943 0.559469070512 0.95425028435} O19 27 1 8 {} {0.309982880058 0.559469070512 0.54574971565} O20 28 1 1 {} {0.967083298067 0.376823400909 0.079435438085} H1 29 1 1 {} {0.656093301025 0.376823400909 0.420564561915} H2 30 1 1 {} {0.0329167019335 0.623176599091 0.920564561915} H3 31 1 1 {} {0.343906698975 0.623176599091 0.579435438085} H4 32 1 1 {} {0.707968890844 0.647565190615 0.0550017495538} H5 33 1 1 {} {0.644465908541 0.647565190615 0.444998250446} H6 34 1 1 {} {0.292031109156 0.352434809385 0.944998250446} H7 35 1 1 {} {0.355534091459 0.352434809385 0.555001749554} H8 36 1 8 {} {0.203499374324 0.659029613379 0.0694847752096} O21 37 1 8 {} {0.137471012298 0.659029613379 0.43051522479} O22 38 1 8 {} {0.796500625676 0.340970386621 0.93051522479} O23 39 1 8 {} {0.862528987702 0.340970386621 0.56948477521} O24 40 1 1 {} {0.272796845866 0.420342862072 0.0661086560457} H9 41 1 1 {} {0.306860292061 0.420342862072 0.433891343954} H10 42 1 1 {} {0.727203154134 0.579657137928 0.933891343954} H11 43 1 1 {} {0.693139707939 0.579657137928 0.566108656046} H12 44 1 1 {} {0.321139161704 0.605959067524 0.09092209862} H13 45 1 1 {} {0.0729017807718 0.605959067524 0.40907790138} H14 46 1 1 {} {0.678860838296 0.394040932476 0.90907790138} H15 47 1 1 {} {0.927098219228 0.394040932476 0.59092209862} H16 48 1 8 {} {0.7540279113 0.110166719755 0.0208536217434} O25 49 1 8 {} {0.135805368945 0.110166719755 0.479146378257} O26 50 1 8 {} {0.2459720887 0.889833280245 0.979146378257} O27 51 1 8 {} {0.864194631055 0.889833280245 0.520853621743} O28 52 1 1 {} {0.657593485137 0.274168137448 0.0517358955327} H17 53 1 1 {} {0.0682383774147 0.274168137448 0.448264104467} H18 54 1 1 {} {0.342406514863 0.725831862552 0.948264104467} H19 55 1 1 {} {0.931761622585 0.725831862552 0.551735895533} H20 56 1 1 {} {0.685481095349 0.0737814031964 0.995458417725} H21 57 1 1 {} {0.240737501455 0.0737814031964 0.504541582275} H22 58 1 1 {} {0.314518904651 0.926218596804 0.00454158227538} H23 59 1 1 {} {0.759262498545 0.926218596804 0.495458417725} H24 60 1 8 {} {0.734170937954 0.293266268034 0.280868696659} O29 61 1 8 {} {0.972562794012 0.293266268034 0.219131303341} O30 62 1 8 {} {0.265829062046 0.706733731966 0.719131303341} O31 63 1 8 {} {0.0274372059877 0.706733731966 0.780868696659} O32 64 1 1 {} {0.732941267432 0.196204780257 0.310250375635} H25 65 1 1 {} {0.0708539523108 0.196204780257 0.189749624365} H26 66 1 1 {} {0.267058732568 0.803795219743 0.689749624365} H27 67 1 1 {} {0.929146047689 0.803795219743 0.810250375635} H28 68 1 1 {} {0.672189369819 0.51586595374 0.298388527493} H29 69 1 1 {} {0.811944676441 0.51586595374 0.201611472507} H30 70 1 1 {} {0.327810630181 0.48413404626 0.701611472507} H31 71 1 1 {} {0.188055323559 0.48413404626 0.798388527493} H32 72 1 8 {} {0.132873176864 0.492093335278 0.281387399699} O33 73 1 8 {} {0.375033487858 0.492093335278 0.218612600301} O34 74 1 8 {} {0.867126823136 0.507906664722 0.718612600301} O35 75 1 8 {} {0.624966512142 0.507906664722 0.781387399699} O36 76 1 1 {} {0.285261063776 0.269994436147 0.301270934535} H33 77 1 1 {} {0.444744500077 0.269994436147 0.198729065465} H34 78 1 1 {} {0.714738936224 0.730005563853 0.698729065465} H35 79 1 1 {} {0.555255499923 0.730005563853 0.801270934535} H36 80 1 1 {} {0.0717778173969 0.427358752572 0.263360850673} H37 81 1 1 {} {0.500863430031 0.427358752572 0.236639149327} H38 82 1 1 {} {0.928222182603 0.572641247428 0.736639149327} H39 83 1 1 {} {0.499136569969 0.572641247428 0.763360850673} H40 84 1 8 {} {0.91438550066 0.88260909579 0.178800034074} O37 85 1 8 {} {0.20300540355 0.88260909579 0.321199965926} O38 86 1 8 {} {0.0856144993397 0.11739090421 0.821199965926} O39 87 1 8 {} {0.79699459645 0.11739090421 0.678800034074} O40 88 1 1 {} {0.00580505665568 0.656922259049 0.156294506876} H41 89 1 1 {} {0.337272674295 0.656922259049 0.343705493124} H42 90 1 1 {} {0.994194943344 0.343077740951 0.843705493124} H43 91 1 1 {} {0.662727325705 0.343077740951 0.656294506876} H44 92 1 1 {} {0.788510513639 0.102647636501 0.154424424489} H45 93 1 1 {} {0.108841849861 0.102647636501 0.345575575511} H46 94 1 1 {} {0.211489486361 0.897352363499 0.845575575511} H47 95 1 1 {} {0.891158150139 0.897352363499 0.654424424489} 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} {9.90354781578 6.12502432151 24.2323243483 97.4385537652 99.2148589627 36.0552644495} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.903456814 -3.26236e-11 -0.04245553776} {4.951728402 3.604976859 -0.02122776387} {-3.777919547 9.0863e-11 23.93601611}} {{0.101043211723 0 0.000179221298607} {-0.138697145399 0.277394291034 0} {0.0159480643277 0 0.0418063339801}} @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