#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 {} {0.0612568294364 0.877486331127 0.25} Mg3 3 1 12 {} {0.938743170564 0.122513668873 0.75} Mg4 4 1 16 {} {0.423599794397 0.893079453723 0.123178584184} S1 5 1 16 {} {0.68332075188 0.893079453723 0.376821415816} S2 6 1 16 {} {0.576400205603 0.106920546277 0.876821415816} S3 7 1 16 {} {0.31667924812 0.106920546277 0.623178584184} S4 8 1 8 {} {0.178903250505 0.18862765318 0.1356734691} O1 9 1 8 {} {0.632469106314 0.18862765318 0.3643265309} O2 10 1 8 {} {0.821096749495 0.81137234682 0.8643265309} O3 11 1 8 {} {0.367530893686 0.81137234682 0.6356734691} O4 12 1 8 {} {0.550065084365 0.882014392067 0.167921614075} O5 13 1 8 {} {0.567920513567 0.882014392067 0.332078385925} O6 14 1 8 {} {0.449934915635 0.117985607933 0.832078385925} O7 15 1 8 {} {0.432079486433 0.117985607933 0.667921614075} O8 16 1 8 {} {0.42278543598 0.98107354755 0.0679686560293} O9 17 1 8 {} {0.59614101647 0.98107354755 0.432031343971} O10 18 1 8 {} {0.57721456402 0.01892645245 0.932031343971} O11 19 1 8 {} {0.40385898353 0.01892645245 0.567968656029} O12 20 1 8 {} {0.536451391284 0.525732314114 0.118234678049} O13 21 1 8 {} {0.937816294603 0.525732314114 0.381765321951} O14 22 1 8 {} {0.463548608716 0.474267685886 0.881765321951} O15 23 1 8 {} {0.0621837053975 0.474267685886 0.618234678049} O16 24 1 8 {} {0.869494921217 0.440599816803 0.0457588916467} O17 25 1 8 {} {0.68990526198 0.440599816803 0.454241108353} O18 26 1 8 {} {0.130505078783 0.559400183197 0.954241108353} O19 27 1 8 {} {0.31009473802 0.559400183197 0.545758891647} O20 28 1 1 {} {0.967137752508 0.376965726791 0.0794348995806} H1 29 1 1 {} {0.655896520701 0.376965726791 0.420565100419} H2 30 1 1 {} {0.0328622474919 0.623034273209 0.920565100419} H3 31 1 1 {} {0.344103479299 0.623034273209 0.579434899581} H4 32 1 1 {} {0.70804751063 0.647582595246 0.055037265325} H5 33 1 1 {} {0.644369884124 0.647582595246 0.444962734675} H6 34 1 1 {} {0.29195248937 0.352417404754 0.944962734675} H7 35 1 1 {} {0.355630115876 0.352417404754 0.555037265325} H8 36 1 8 {} {0.203561421261 0.659013254049 0.0695315765464} O21 37 1 8 {} {0.13742531469 0.659013254049 0.430468423454} O22 38 1 8 {} {0.796438578739 0.340986745951 0.930468423454} O23 39 1 8 {} {0.86257468531 0.340986745951 0.569531576546} O24 40 1 1 {} {0.272603641472 0.420547247822 0.0661309663069} H9 41 1 1 {} {0.306849110706 0.420547247822 0.433869033693} H10 42 1 1 {} {0.727396358528 0.579452752178 0.933869033693} H11 43 1 1 {} {0.693150889294 0.579452752178 0.566130966307} H12 44 1 1 {} {0.321124214712 0.606100364131 0.0910054394233} H13 45 1 1 {} {0.0727754311572 0.606100364131 0.408994560577} H14 46 1 1 {} {0.678875785288 0.393899635869 0.908994560577} H15 47 1 1 {} {0.927224568843 0.393899635869 0.591005439423} H16 48 1 8 {} {0.75340643406 0.111148838831 0.0207720304058} O25 49 1 8 {} {0.135444727109 0.111148838831 0.479227969594} O26 50 1 8 {} {0.24659356594 0.888851161169 0.979227969594} O27 51 1 8 {} {0.864555272891 0.888851161169 0.520772030406} O28 52 1 1 {} {0.65746110649 0.274407603595 0.0517636099581} H17 53 1 1 {} {0.0681312999151 0.274407603595 0.448236390042} H18 54 1 1 {} {0.34253889351 0.725592396405 0.948236390042} H19 55 1 1 {} {0.931868700085 0.725592396405 0.551763609958} H20 56 1 1 {} {0.685359709511 0.0737760184681 0.995383942454} H21 57 1 1 {} {0.240864272021 0.0737760184681 0.504616057546} H22 58 1 1 {} {0.314640290489 0.926223981532 0.00461605754569} H23 59 1 1 {} {0.759135727979 0.926223981532 0.495383942454} H24 60 1 8 {} {0.733916542722 0.293612524402 0.28089747007} O29 61 1 8 {} {0.972470932875 0.293612524402 0.21910252993} O30 62 1 8 {} {0.266083457278 0.706387475598 0.71910252993} O31 63 1 8 {} {0.0275290671247 0.706387475598 0.78089747007} O32 64 1 1 {} {0.733074203545 0.195919976954 0.310280064973} H25 65 1 1 {} {0.071005819501 0.195919976954 0.189719935027} H26 66 1 1 {} {0.266925796455 0.804080023046 0.689719935027} H27 67 1 1 {} {0.928994180499 0.804080023046 0.810280064973} H28 68 1 1 {} {0.67240106187 0.515790380653 0.298443270463} H29 69 1 1 {} {0.811808557477 0.515790380653 0.201556729537} H30 70 1 1 {} {0.32759893813 0.484209619347 0.701556729537} H31 71 1 1 {} {0.188191442523 0.484209619347 0.798443270463} H32 72 1 8 {} {0.132882177687 0.49183554667 0.281376790623} O33 73 1 8 {} {0.375282285643 0.49183554667 0.218623209377} O34 74 1 8 {} {0.867117822313 0.50816445333 0.718623209377} O35 75 1 8 {} {0.624717714357 0.50816445333 0.781376790623} O36 76 1 1 {} {0.285255542983 0.26966035789 0.3012345682} H33 77 1 1 {} {0.445084099126 0.26966035789 0.1987654318} H34 78 1 1 {} {0.714744457017 0.73033964211 0.6987654318} H35 79 1 1 {} {0.554915900874 0.73033964211 0.8012345682} H36 80 1 1 {} {0.0718043705141 0.427044087895 0.263324414229} H37 81 1 1 {} {0.501151541591 0.427044087895 0.236675585771} H38 82 1 1 {} {0.928195629486 0.572955912105 0.736675585771} H39 83 1 1 {} {0.498848458409 0.572955912105 0.763324414229} H40 84 1 8 {} {0.914175813994 0.882745102461 0.178731563628} O37 85 1 8 {} {0.203079083546 0.882745102461 0.321268436372} O38 86 1 8 {} {0.0858241860065 0.117254897539 0.821268436372} O39 87 1 8 {} {0.796920916454 0.117254897539 0.678731563628} O40 88 1 1 {} {0.00609555316175 0.656581732684 0.156282343991} H41 89 1 1 {} {0.337322704154 0.656581732684 0.343717656009} H42 90 1 1 {} {0.993904446838 0.343418267316 0.843717656009} H43 91 1 1 {} {0.662677295846 0.343418267316 0.656282343991} H44 92 1 1 {} {0.788416688922 0.102990435757 0.154377078844} H45 93 1 1 {} {0.108592875321 0.102990435757 0.345622921156} H46 94 1 1 {} {0.211583311078 0.897009564243 0.845622921156} H47 95 1 1 {} {0.891407124679 0.897009564243 0.654377078844} 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} {9.90058750811 6.12398016943 24.2295633024 97.4265356885 99.2011182003 36.0653733782} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.900500932 -9.95e-13 -0.04140412101} {4.950250461 3.605235764 -0.0207020505} {-3.774260334 5.1449e-12 23.93379821}} {{0.101071645735 0 0.000174848246567} {-0.138687185079 0.277374370349 0} {0.0159385777403 0 0.0418094910813}} @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