#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 {} {0.985086836355 0.975734009801 0.582118661031} Mg1 1 0.0 1 12 {} {0.485086836355 0.475734009801 0.582118661031} Mg2 2 0.0 1 12 {} {0.939123544785 0.931627540185 0.817232209929} Mg3 3 0.0 1 12 {} {0.439123544785 0.431627540185 0.817232209929} Mg4 4 0.0 1 16 {} {0.440023461379 0.836205461296 0.732371486935} S1 5 0.0 1 16 {} {0.574388359751 0.125755794906 0.492408491462} S2 6 0.0 1 16 {} {0.940023461379 0.336205461296 0.732371486935} S3 7 0.0 1 16 {} {0.0743883597513 0.625755794906 0.492408491462} S4 8 0.0 1 8 {} {0.112659636646 0.255773428865 0.727810221358} O1 9 0.0 1 8 {} {0.919606751049 0.697411868206 0.468343431958} O2 10 0.0 1 8 {} {0.612659636646 0.755773428865 0.727810221358} O3 11 0.0 1 8 {} {0.419606751049 0.197411868206 0.468343431958} O4 12 0.0 1 8 {} {0.433661528441 0.887669378163 0.789792398563} O6 13 0.0 1 8 {} {0.614421088348 -0.00518703849292 0.468770205817} O7 14 0.0 1 8 {} {0.933661528441 0.387669378163 0.789792398563} O9 15 0.0 1 8 {} {0.114421088348 0.494812961507 0.468770205817} O10 16 0.0 1 8 {} {0.43728037291 0.955953305996 0.700420891769} O11 17 0.0 1 8 {} {0.517591037886 0.0963127792642 0.549625877392} O12 18 0.0 1 8 {} {0.93728037291 0.455953305996 0.700420891769} O13 19 0.0 1 8 {} {0.017591037886 0.596312779264 0.549625877392} O14 20 0.0 1 8 {} {0.277824819007 0.746061909867 0.724722006625} O15 21 0.0 1 8 {} {0.742813243229 0.214174024613 0.494633642301} O16 22 0.0 1 8 {} {0.777824819007 0.246061909867 0.724722006625} O17 23 0.0 1 8 {} {0.242813243229 0.714174024613 0.494633642301} O18 24 0.0 1 8 {} {0.138110369846 0.0534320740299 0.645878286419} O19 25 0.0 1 8 {} {0.798873663654 0.862663564874 0.53737353697} O20 26 0.0 1 8 {} {0.638110369846 0.55343207403 0.645878286419} O21 27 0.0 1 8 {} {0.298873663654 0.362663564874 0.53737353697} O22 28 0.0 1 1 {} {0.154279389612 0.15073246457 0.643715285015} H1 29 0.0 1 1 {} {0.854133870995 0.796520816467 0.511643214402} H2 30 0.0 1 1 {} {0.654279389612 0.65073246457 0.643715285015} H3 31 0.0 1 1 {} {0.354133870995 0.296520816467 0.511643214402} H4 32 0.0 1 1 {} {0.252143254672 0.0162204603562 0.660825397448} H5 33 0.0 1 1 {} {0.721682655059 0.917302146603 0.511984229742} H6 34 0.0 1 1 {} {0.752143254672 0.516220460356 0.660825397448} H7 35 0.0 1 1 {} {0.221682655059 0.417302146603 0.511984229742} H8 36 0.0 1 8 {} {0.24196666681 0.503149731889 0.624483381301} O23 37 0.0 1 8 {} {0.699824527101 0.460288020942 0.534591357008} O24 38 0.0 1 8 {} {0.74196666681 0.00314973188911 0.624483381301} O25 39 0.0 1 8 {} {0.199824527101 0.960288020942 0.534591357008} O26 40 0.0 1 1 {} {0.148917436576 0.521916610553 0.596525718438} H9 41 0.0 1 1 {} {0.818148706067 0.510801724641 0.538650145354} H10 42 0.0 1 1 {} {0.648917436576 0.0219166105528 0.596525718438} H11 43 0.0 1 1 {} {0.318148706067 0.0108017246415 0.538650145354} H12 44 0.0 1 1 {} {0.235542703254 0.582647947164 0.646475644984} H13 45 0.0 1 1 {} {0.720427416294 0.379954361209 0.512416030219} H14 46 0.0 1 1 {} {0.735542703254 0.0826479471644 0.646475644984} H15 47 0.0 1 1 {} {0.220427416294 0.879954361209 0.512416030219} H16 48 0.0 1 8 {} {0.0801546510604 0.787723848856 0.615220342893} O27 49 0.0 1 8 {} {0.976666097153 0.190532139586 0.567784897825} O28 50 0.0 1 8 {} {0.58015465106 0.287723848856 0.615220342893} O29 51 0.0 1 8 {} {0.476666097153 0.690532139586 0.567784897825} O30 52 0.0 1 1 {} {0.212948393934 0.79455266767 0.607389169588} H17 53 0.0 1 1 {} {0.888744960942 0.200568864382 0.537181312499} H18 54 0.0 1 1 {} {0.712948393934 0.29455266767 0.607389169588} H19 55 0.0 1 1 {} {0.388744960942 0.700568864382 0.537181312499} H20 56 0.0 1 1 {} {0.0396699896091 0.71665699032 0.588903742582} H21 57 0.0 1 1 {} {0.0903520363978 0.2393153678 0.557278773382} H22 58 0.0 1 1 {} {0.539669989609 0.21665699032 0.588903742582} H23 59 0.0 1 1 {} {0.590352036398 0.7393153678 0.557278773382} H24 60 0.0 1 8 {} {0.153832108655 0.0660901255267 0.7978794861} O31 61 0.0 1 8 {} {0.146206013206 0.798143438443 0.846369066635} O32 62 0.0 1 8 {} {0.653832108655 0.566090125527 0.7978794861} O33 63 0.0 1 8 {} {0.646206013206 0.298143438443 0.846369066635} O34 64 0.0 1 1 {} {0.134406808354 0.126617548678 0.767024393542} H25 65 0.0 1 1 {} {0.13792717669 0.707070233742 0.830430115312} H26 66 0.0 1 1 {} {0.634406808354 0.626617548678 0.767024393542} H27 67 0.0 1 1 {} {0.63792717669 0.207070233742 0.830430115312} H28 68 0.0 1 1 {} {0.266522438277 0.0108543607517 0.790359751652} H29 69 0.0 1 1 {} {0.262731180696 0.831434043711 0.829756539381} H30 70 0.0 1 1 {} {0.766522438277 0.510854360752 0.790359751652} H31 71 0.0 1 1 {} {0.762731180696 0.331434043711 0.829756539381} H32 72 0.0 1 8 {} {0.221288901102 0.564219143664 0.794858052539} O35 73 0.0 1 8 {} {0.228505275294 0.306095551774 0.846450921081} O36 74 0.0 1 8 {} {0.721288901102 0.0642191436641 0.794858052539} O37 75 0.0 1 8 {} {0.728505275294 0.806095551774 0.846450921081} O38 76 0.0 1 1 {} {0.107561455772 0.51052067725 0.787549824828} H33 77 0.0 1 1 {} {0.111223602822 0.33534706297 0.829360394237} H34 78 0.0 1 1 {} {0.607561455772 0.0105206772503 0.787549824828} H35 79 0.0 1 1 {} {0.611223602822 0.83534706297 0.829360394237} H36 80 0.0 1 1 {} {0.245415909502 0.623310792889 0.763648409035} H37 81 0.0 1 1 {} {0.230820666011 0.209232644161 0.836818746008} H38 82 0.0 1 1 {} {0.745415909502 0.123310792889 0.763648409035} H39 83 0.0 1 1 {} {0.730820666011 0.709232644161 0.836818746008} H40 84 0.0 1 8 {} {0.421534393774 0.532239556103 0.890232965403} O39 85 0.0 1 8 {} {0.445108960924 0.348036969858 0.747241015852} O40 86 0.0 1 8 {} {0.921534393774 0.0322395561035 0.890232965403} O42 87 0.0 1 8 {} {0.945108960924 0.848036969858 0.747241015852} O43 88 0.0 1 1 {} {0.35005690442 0.61599045229 0.890183226361} H41 89 0.0 1 1 {} {0.329330133926 0.320966199946 0.729600297334} H42 90 0.0 1 1 {} {0.85005690442 0.11599045229 0.890183226361} H44 91 0.0 1 1 {} {0.829330133926 0.820966199946 0.729600297334} H45 92 0.0 1 1 {} {0.861563798667 0.972960434552 0.915073258829} H47 93 0.0 1 1 {} {0.0538201330861 0.818398509109 0.727151244666} H48 94 0.0 1 1 {} {0.361563798667 0.472960434552 0.915073258829} H50 95 0.0 1 1 {} {0.553820133086 0.318398509109 0.727151244666} 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 24 0 0 0 25 0 0 0 38 0 0 0 39 0 0 0 48 0 0 0 49 0 0 0 26 1 0 0 27 1 0 0 36 1 0 0 37 1 0 0 50 1 0 0 51 1 0 0 60 2 0 0 61 2 0 0 74 2 0 0 75 2 0 0 86 2 0 0 87 2 0 0 62 3 0 0 63 3 0 0 72 3 0 0 73 3 0 0 84 3 0 0 85 3 0 0 10 4 0 0 12 4 0 0 16 4 0 0 20 4 0 0 11 5 0 0 13 5 0 0 17 5 0 0 21 5 0 0 8 6 0 0 14 6 0 0 18 6 0 0 22 6 0 0 9 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 94 84 0 0 89 85 0 0 95 85 0 0 90 86 0 0 92 86 0 0 91 87 0 0 93 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 0 24 {1 1 0} 0 1 25 0 {0 0 0} 0 2 0 38 {0 1 0} 0 3 0 39 {1 0 0} 0 4 0 48 {1 0 0} 0 5 0 49 {0 1 0} 0 6 26 1 {0 0 0} 0 7 27 1 {0 0 0} 0 8 36 1 {0 0 0} 0 9 37 1 {0 0 0} 0 10 50 1 {0 0 0} 0 11 51 1 {0 0 0} 0 12 2 60 {1 1 0} 0 13 2 61 {1 0 0} 0 14 2 74 {0 1 0} 0 15 75 2 {0 0 0} 0 16 2 86 {0 1 0} 0 17 87 2 {0 0 0} 0 18 62 3 {0 0 0} 0 19 63 3 {0 0 0} 0 20 72 3 {0 0 0} 0 21 73 3 {0 0 0} 0 22 84 3 {0 0 0} 0 23 85 3 {0 0 0} 0 24 10 4 {0 0 0} 0 25 12 4 {0 0 0} 0 26 16 4 {0 0 0} 0 27 20 4 {0 0 0} 0 28 11 5 {0 0 0} 0 29 13 5 {0 1 0} 0 30 17 5 {0 0 0} 0 31 21 5 {0 0 0} 0 32 6 8 {1 0 0} 0 33 14 6 {0 0 0} 0 34 18 6 {0 0 0} 0 35 22 6 {0 0 0} 0 36 9 7 {1 0 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 39 43 {0 1 0} 0 55 47 39 {0 0 0} 0 56 52 48 {0 0 0} 0 57 56 48 {0 0 0} 0 58 53 49 {0 0 0} 0 59 49 57 {1 0 0} 0 60 54 50 {0 0 0} 0 61 58 50 {0 0 0} 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 65 61 {0 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 {0 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 88 84 {0 0 0} 0 81 94 84 {0 0 0} 0 82 89 85 {0 0 0} 0 83 95 85 {0 0 0} 0 84 90 86 {0 0 0} 0 85 92 86 {0 1 0} 0 86 91 87 {0 0 0} 0 87 87 93 {1 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