#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 {} {0.0618545472897 0.876290905421 0.25} Mg3 3 1 12 {} {0.93814545271 0.123709094579 0.75} Mg4 4 1 16 {} {0.42437097122 0.89298607937 0.123032335954} S1 5 1 16 {} {0.68264294941 0.89298607937 0.376967664046} S2 6 1 16 {} {0.57562902878 0.10701392063 0.876967664046} S3 7 1 16 {} {0.31735705059 0.10701392063 0.623032335954} S4 8 1 8 {} {0.179082449322 0.188847612319 0.135471850052} O1 9 1 8 {} {0.632069938358 0.188847612319 0.364528149948} O2 10 1 8 {} {0.820917550678 0.811152387681 0.864528149948} O3 11 1 8 {} {0.367930061642 0.811152387681 0.635471850052} O4 12 1 8 {} {0.551177003327 0.881984686245 0.167868847031} O5 13 1 8 {} {0.566838310429 0.881984686245 0.332131152969} O6 14 1 8 {} {0.448822996673 0.118015313755 0.832131152969} O7 15 1 8 {} {0.433161689571 0.118015313755 0.667868847031} O8 16 1 8 {} {0.424006491594 0.981063151148 0.0677343031307} O9 17 1 8 {} {0.594930357258 0.981063151148 0.432265696869} O10 18 1 8 {} {0.575993508406 0.0189368488519 0.932265696869} O11 19 1 8 {} {0.405069642742 0.0189368488518 0.567734303131} O12 20 1 8 {} {0.536336012182 0.526236231283 0.118142697024} O13 21 1 8 {} {0.937427746535 0.526236231283 0.381857302976} O14 22 1 8 {} {0.463663987818 0.473763768717 0.881857302976} O15 23 1 8 {} {0.062572253465 0.473763768717 0.618142697024} O16 24 1 8 {} {0.86989337524 0.44126284372 0.045366772845} O17 25 1 8 {} {0.68884378104 0.44126284372 0.454633227155} O18 26 1 8 {} {0.13010662476 0.55873715628 0.954633227155} O19 27 1 8 {} {0.31115621896 0.55873715628 0.545366772845} O20 28 1 1 {} {0.967570431746 0.377929188157 0.0791212154181} H1 29 1 1 {} {0.654500390097 0.377929188157 0.420878784582} H2 30 1 1 {} {0.0324295682544 0.622070811843 0.920878784582} H3 31 1 1 {} {0.345499609903 0.622070811843 0.579121215418} H4 32 1 1 {} {0.708033156577 0.648627650046 0.0546759472928} H5 33 1 1 {} {0.643339193377 0.648627650046 0.445324052707} H6 34 1 1 {} {0.291966843423 0.351372349954 0.945324052707} H7 35 1 1 {} {0.356660806623 0.351372349954 0.554675947293} H8 36 1 8 {} {0.200269371412 0.662718052028 0.0701684609229} O21 37 1 8 {} {0.13701257656 0.662718052028 0.429831539077} O22 38 1 8 {} {0.799730628588 0.337281947972 0.929831539077} O23 39 1 8 {} {0.86298742344 0.337281947972 0.570168460923} O24 40 1 1 {} {0.269712125838 0.423758693867 0.0662315405893} H9 41 1 1 {} {0.306529180295 0.423758693867 0.433768459411} H10 42 1 1 {} {0.730287874162 0.576241306133 0.933768459411} H11 43 1 1 {} {0.693470819705 0.576241306133 0.566231540589} H12 44 1 1 {} {0.318757139205 0.60835770172 0.0917916655484} H13 45 1 1 {} {0.0728851590747 0.60835770172 0.408208334452} H14 46 1 1 {} {0.681242860795 0.39164229828 0.908208334452} H15 47 1 1 {} {0.927114840925 0.39164229828 0.591791665548} H16 48 1 8 {} {0.74956419121 0.116706465783 0.0203047208415} O25 49 1 8 {} {0.133729343007 0.116706465783 0.479695279159} O26 50 1 8 {} {0.25043580879 0.883293534217 0.979695279159} O27 51 1 8 {} {0.866270656993 0.883293534217 0.520304720841} O28 52 1 1 {} {0.654499856428 0.27716959791 0.0516083267686} H17 53 1 1 {} {0.0683305456624 0.27716959791 0.448391673231} H18 54 1 1 {} {0.345500143572 0.72283040209 0.948391673231} H19 55 1 1 {} {0.931669454338 0.72283040209 0.551608326769} H20 56 1 1 {} {0.681761733893 0.0777499897888 0.995032135296} H21 57 1 1 {} {0.240488286319 0.0777499897888 0.504967864704} H22 58 1 1 {} {0.318238266107 0.922250010211 0.00496786470373} H23 59 1 1 {} {0.759511713681 0.922250010211 0.495032135296} H24 60 1 8 {} {0.734575993465 0.29271720621 0.28125766973} O29 61 1 8 {} {0.972706810325 0.29271720621 0.21874233027} O30 62 1 8 {} {0.265424006535 0.70728279379 0.71874233027} O31 63 1 8 {} {0.0272931896749 0.70728279379 0.78125766973} O32 64 1 1 {} {0.733471153979 0.195350739863 0.310827271081} H25 65 1 1 {} {0.0711781061581 0.195350739863 0.189172728919} H26 66 1 1 {} {0.266528846021 0.804649260137 0.689172728919} H27 67 1 1 {} {0.928821893842 0.804649260137 0.810827271081} H28 68 1 1 {} {0.6731572599 0.515093002922 0.298796118763} H29 69 1 1 {} {0.811749727178 0.515093002922 0.201203881237} H30 70 1 1 {} {0.3268427401 0.484906997078 0.701203881237} H31 71 1 1 {} {0.188250272822 0.484906997078 0.798796118763} H32 72 1 8 {} {0.131331259674 0.491391702123 0.28101419767} O33 73 1 8 {} {0.377277038203 0.491391702123 0.21898580233} O34 74 1 8 {} {0.868668740326 0.508608297877 0.71898580233} O35 75 1 8 {} {0.622722961797 0.508608297877 0.78101419767} O36 76 1 1 {} {0.283136578755 0.26921614915 0.301077846897} H33 77 1 1 {} {0.447647272095 0.26921614915 0.198922153103} H34 78 1 1 {} {0.716863421245 0.73078385085 0.698922153103} H35 79 1 1 {} {0.552352727905 0.73078385085 0.801077846897} H36 80 1 1 {} {0.0700502872865 0.426596641819 0.26247380142} H37 81 1 1 {} {0.503353060895 0.426596641819 0.23752619858} H38 82 1 1 {} {0.929949712714 0.573403358181 0.73752619858} H39 83 1 1 {} {0.496646939105 0.573403358181 0.76247380142} H40 84 1 8 {} {0.913931740144 0.883048953293 0.178301183962} O37 85 1 8 {} {0.203019306563 0.883048953293 0.321698816038} O38 86 1 8 {} {0.0860682598561 0.116951046707 0.821698816038} O39 87 1 8 {} {0.796980693437 0.116951046707 0.678301183962} O40 88 1 1 {} {0.00669051915714 0.657393129483 0.155610800679} H41 89 1 1 {} {0.33591636136 0.657393129483 0.344389199321} H42 90 1 1 {} {0.993309480843 0.342606870517 0.844389199321} H43 91 1 1 {} {0.66408363864 0.342606870517 0.655610800679} H44 92 1 1 {} {0.789026136674 0.103144660665 0.153852325268} H45 93 1 1 {} {0.107829202661 0.103144660665 0.346147674732} H46 94 1 1 {} {0.210973863326 0.896855339335 0.846147674732} H47 95 1 1 {} {0.892170797339 0.896855339335 0.653852325268} 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} {9.84252016883 6.10099459296 24.1814569431 97.3335719846 99.1050609109 36.2317964887} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.842454564 6.31638e-11 -0.03593646372} {4.921227287 3.60601361 -0.01796823688} {-3.739398501 -1.755135e-10 23.89057887}} {{0.101658768972 0 0.000152916205288} {-0.138657269359 0.27731453848 0} {0.0159118224113 0 0.0418814387074}} @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