#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 {} {0.0599941715056 0.880011656989 0.25} Mg3 3 1 12 {} {0.940005828494 0.119988343011 0.75} Mg4 4 1 16 {} {0.422899246047 0.89338256904 0.123193394879} S1 5 1 16 {} {0.683718184913 0.89338256904 0.376806605121} S2 6 1 16 {} {0.577100753953 0.10661743096 0.876806605121} S3 7 1 16 {} {0.316281815087 0.10661743096 0.623193394879} S4 8 1 8 {} {0.178666058349 0.190036622243 0.13606981569} O1 9 1 8 {} {0.631297319408 0.190036622243 0.36393018431} O2 10 1 8 {} {0.821333941651 0.809963377757 0.86393018431} O3 11 1 8 {} {0.368702680592 0.809963377757 0.63606981569} O4 12 1 8 {} {0.54954118102 0.880641016862 0.167904617752} O5 13 1 8 {} {0.569817802118 0.880641016862 0.332095382248} O6 14 1 8 {} {0.45045881898 0.119358983138 0.832095382248} O7 15 1 8 {} {0.430182197882 0.119358983138 0.667904617752} O8 16 1 8 {} {0.421640504061 0.981705128943 0.0680074803102} O9 17 1 8 {} {0.596654366996 0.981705128943 0.43199251969} O10 18 1 8 {} {0.578359495939 0.0182948710575 0.93199251969} O11 19 1 8 {} {0.403345633004 0.0182948710575 0.56800748031} O12 20 1 8 {} {0.536562714902 0.524981021657 0.118197162074} O13 21 1 8 {} {0.938456263441 0.524981021657 0.381802837926} O14 22 1 8 {} {0.463437285098 0.475018978343 0.881802837926} O15 23 1 8 {} {0.0615437365586 0.475018978343 0.618197162074} O16 24 1 8 {} {0.869729821565 0.441552348829 0.0462945405916} O17 25 1 8 {} {0.688717829606 0.441552348829 0.453705459408} O18 26 1 8 {} {0.130270178435 0.558447651171 0.953705459408} O19 27 1 8 {} {0.311282170394 0.558447651171 0.546294540592} O20 28 1 1 {} {-0.03230407108 0.376764705958 0.0799322557908} H1 29 1 1 {} {0.655539365122 0.376764705958 0.420067744209} H2 30 1 1 {} {0.03230407108 0.623235294042 0.920067744209} H3 31 1 1 {} {0.344460634878 0.623235294042 0.579932255791} H4 32 1 1 {} {0.708666860575 0.648439853737 0.0558852481084} H5 33 1 1 {} {0.642893285688 0.648439853737 0.444114751892} H6 34 1 1 {} {0.291333139425 0.351560146263 0.944114751892} H7 35 1 1 {} {0.357106714312 0.351560146263 0.555885248108} H8 36 1 8 {} {0.207716925185 0.656143554021 0.069265848419} O21 37 1 8 {} {0.136139520794 0.656143554021 0.430734151581} O22 38 1 8 {} {0.792283074815 0.343856445979 0.930734151581} O23 39 1 8 {} {0.863860479206 0.343856445979 0.569265848419} O24 40 1 1 {} {0.276984947641 0.417248557369 0.0666443892925} H9 41 1 1 {} {0.30576649499 0.417248557369 0.433355610707} H10 42 1 1 {} {0.723015052359 0.582751442631 0.933355610707} H11 43 1 1 {} {0.69423350501 0.582751442631 0.566644389293} H12 44 1 1 {} {0.324296734679 0.604231869915 0.0908458126252} H13 45 1 1 {} {0.0714713954062 0.604231869915 0.409154187375} H14 46 1 1 {} {0.675703265321 0.395768130085 0.909154187375} H15 47 1 1 {} {0.928528604594 0.395768130085 0.590845812625} H16 48 1 8 {} {0.755915562965 0.108827469454 0.0211754351399} O25 49 1 8 {} {0.135256967581 0.108827469454 0.47882456486} O26 50 1 8 {} {0.244084437035 -0.108827469454 0.97882456486} O27 51 1 8 {} {0.864743032419 -0.108827469454 0.52117543514} O28 52 1 1 {} {0.658875800121 0.273047794555 0.0520949395606} H17 53 1 1 {} {0.0680764053247 0.273047794555 0.447905060439} H18 54 1 1 {} {0.341124199879 0.726952205445 0.947905060439} H19 55 1 1 {} {0.931923594675 0.726952205445 0.552094939561} H20 56 1 1 {} {0.690893697986 0.0660984167278 -0.0037986174869} H21 57 1 1 {} {0.243007885286 0.0660984167278 0.503798617487} H22 58 1 1 {} {0.309106302014 0.933901583272 0.0037986174869} H23 59 1 1 {} {0.756992114714 0.933901583272 0.496201382513} H24 60 1 8 {} {0.732175056419 0.297508787542 0.280424764241} O29 61 1 8 {} {0.970316156039 0.297508787542 0.219575235759} O30 62 1 8 {} {0.267824943581 0.702491212458 0.719575235759} O31 63 1 8 {} {0.0296838439607 0.702491212458 0.780424764241} O32 64 1 1 {} {0.729211424812 0.200824845155 0.309276605456} H25 65 1 1 {} {0.0699637300329 0.200824845155 0.190723394544} H26 66 1 1 {} {0.270788575188 0.799175154845 0.690723394544} H27 67 1 1 {} {0.930036269967 0.799175154845 0.809276605456} H28 68 1 1 {} {0.67113127411 0.518711071937 0.298521597628} H29 69 1 1 {} {0.810157653953 0.518711071937 0.201478402372} H30 70 1 1 {} {0.32886872589 0.481288928063 0.701478402372} H31 71 1 1 {} {0.189842346047 0.481288928063 0.798521597628} H32 72 1 8 {} {0.136206164456 0.490583235589 0.282281934274} O33 73 1 8 {} {0.373210599955 0.490583235589 0.217718065726} O34 74 1 8 {} {0.863793835544 0.509416764411 0.717718065726} O35 75 1 8 {} {0.626789400045 0.509416764411 0.782281934274} O36 76 1 1 {} {0.290386730781 0.265868829146 0.301570286426} H33 77 1 1 {} {0.443744440073 0.265868829146 0.198429713574} H34 78 1 1 {} {0.709613269219 0.734131170854 0.698429713574} H35 79 1 1 {} {0.556255559927 0.734131170854 0.801570286426} H36 80 1 1 {} {0.0736378914495 0.428025983904 0.265379637616} H37 81 1 1 {} {0.498336124647 0.428025983904 0.234620362384} H38 82 1 1 {} {-0.0736378914495 0.571974016096 0.734620362384} H39 83 1 1 {} {0.501663875353 0.571974016096 0.765379637616} H40 84 1 8 {} {0.912650421647 0.883204336932 0.179317132687} O37 85 1 8 {} {0.204145241422 0.883204336932 0.320682867313} O38 86 1 8 {} {0.0873495783532 0.116795663068 0.820682867313} O39 87 1 8 {} {0.795854758578 0.116795663068 0.679317132687} O40 88 1 1 {} {0.00646285730056 0.654070355975 0.157252310306} H41 89 1 1 {} {0.339466786725 0.654070355975 0.342747689694} H42 90 1 1 {} {-0.00646285730056 0.345929644025 0.842747689694} H43 91 1 1 {} {0.660533213275 0.345929644025 0.657252310306} H44 92 1 1 {} {0.787577428783 0.10202413885 0.15446586293} H45 93 1 1 {} {0.110398432367 0.10202413885 0.34553413707} H46 94 1 1 {} {0.212422571217 0.89797586115 0.84553413707} H47 95 1 1 {} {0.889601567633 0.89797586115 0.65446586293} 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} {9.9559702191 6.13726190782 24.2051824969 97.4449756755 99.192343741 35.7956263686} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.955906734 0 -0.03555429049} {4.977953367 3.589658476 -0.01777714525} {-3.781405474 0 23.90798679}} {{0.100499651186 0 0.000149456071889} {-0.139289016864 0.278578033728 0} {0.0158955220474 0 0.0418506653361}} @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