#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 {} {0.0607124098739 0.878575190252 0.25} Mg3 3 1 12 {} {0.939287590126 0.121424809748 0.75} Mg4 4 1 16 {} {0.422888053558 0.893048141003 0.12341718121} S1 5 1 16 {} {0.68406380544 0.893048141003 0.37658281879} S2 6 1 16 {} {0.577111946442 0.106951848997 0.87658281879} S3 7 1 16 {} {0.31593619456 0.106951848997 0.62341718121} S4 8 1 8 {} {0.18061416993 0.188904639617 0.135355384548} O1 9 1 8 {} {0.630481180453 0.188904639617 0.364644615452} O2 10 1 8 {} {0.81938583007 0.811095360383 0.864644615452} O3 11 1 8 {} {0.369518819547 0.811095360383 0.635355384548} O4 12 1 8 {} {0.548778981936 0.878726039956 0.167958966208} O5 13 1 8 {} {0.572494978108 0.878726039956 0.332041033792} O6 14 1 8 {} {0.451221018064 0.121273960044 0.832041033792} O7 15 1 8 {} {0.427505021892 0.121273960044 0.667958966208} O8 16 1 8 {} {0.421947520671 0.980559731139 0.0701612140387} O9 17 1 8 {} {0.597492738191 0.980559731139 0.429838785961} O10 18 1 8 {} {0.578052479329 0.0194402688615 0.929838785961} O11 19 1 8 {} {0.402507261809 0.0194402688615 0.570161214039} O12 20 1 8 {} {0.536355791057 0.526045696599 0.117733179738} O13 21 1 8 {} {0.937598512344 0.526045696599 0.382266820262} O14 22 1 8 {} {0.463644208943 0.473954303401 0.882266820262} O15 23 1 8 {} {0.0624014876559 0.473954303401 0.617733179738} O16 24 1 8 {} {0.867492739342 0.437197627121 0.0476716464533} O17 25 1 8 {} {0.695309643537 0.437197627121 0.452328353547} O18 26 1 8 {} {0.132507260658 0.562802372879 0.952328353547} O19 27 1 8 {} {0.304690356463 0.562802372879 0.547671646453} O20 28 1 1 {} {0.965985866221 0.374918427253 0.0801511427565} H1 29 1 1 {} {0.659095706526 0.374918427253 0.419848857243} H2 30 1 1 {} {0.0340141337788 0.625081572747 0.919848857243} H3 31 1 1 {} {0.340904293474 0.625081572747 0.580151142757} H4 32 1 1 {} {0.708588496111 0.642141955888 0.0572465111385} H5 33 1 1 {} {0.649269548001 0.642141955888 0.442753488861} H6 34 1 1 {} {0.291411503889 0.357858044112 0.942753488861} H7 35 1 1 {} {0.350730451999 0.357858044112 0.557246511139} H8 36 1 8 {} {0.214672243972 0.645654647916 0.0666314480071} O21 37 1 8 {} {0.139673108112 0.645654647916 0.433368551993} O22 38 1 8 {} {0.785327756028 0.354345352084 0.933368551993} O23 39 1 8 {} {0.860326891888 0.354345352084 0.566631448007} O24 40 1 1 {} {0.279972593956 0.412107202074 0.0664800930035} H9 41 1 1 {} {0.30792020397 0.412107202074 0.433519906996} H10 42 1 1 {} {0.720027406044 0.587892797926 0.933519906996} H11 43 1 1 {} {0.69207979603 0.587892797926 0.566480093004} H12 44 1 1 {} {0.327120059392 0.599225731753 0.0888333344525} H13 45 1 1 {} {0.0736542188552 0.599225731753 0.411166665547} H14 46 1 1 {} {0.672879940608 0.400774268247 0.911166665547} H15 47 1 1 {} {0.926345781145 0.400774268247 0.588833334453} H16 48 1 8 {} {0.760904906656 0.0999864824907 0.0200898508915} O25 49 1 8 {} {0.139108600854 0.0999864824907 0.479910149109} O26 50 1 8 {} {0.239095093344 0.900013517509 0.979910149109} O27 51 1 8 {} {0.860891399146 0.900013517509 0.520089850891} O28 52 1 1 {} {0.667522848615 0.25850284179 0.050560218318} H17 53 1 1 {} {0.0739743095951 0.25850284179 0.449439781682} H18 54 1 1 {} {0.332477151385 0.74149715821 0.949439781682} H19 55 1 1 {} {0.926025690405 0.74149715821 0.550560218318} H20 56 1 1 {} {0.691835083985 0.0668075349533 0.994978610384} H21 57 1 1 {} {0.241357381061 0.0668075349533 0.505021389616} H22 58 1 1 {} {0.308164916015 0.933192465047 0.00502138961572} H23 59 1 1 {} {0.758642618939 0.933192465047 0.494978610384} H24 60 1 8 {} {0.73720664217 0.289670097352 0.282166550637} O29 61 1 8 {} {0.973123260478 0.289670097352 0.217833449363} O30 62 1 8 {} {0.26279335783 0.710329902648 0.717833449363} O31 63 1 8 {} {0.0268767395223 0.710329902648 0.782166550637} O32 64 1 1 {} {0.741501010767 0.187744519766 0.31055457265} H25 65 1 1 {} {0.070754469467 0.187744519766 0.18944542735} H26 66 1 1 {} {0.258498989233 0.812255480234 0.68944542735} H27 67 1 1 {} {0.929245530533 0.812255480234 0.81055457265} H28 68 1 1 {} {0.676057259163 0.510572193869 0.299903097282} H29 69 1 1 {} {0.813370546968 0.510572193869 0.200096902718} H30 70 1 1 {} {0.323942740837 0.489427806131 0.700096902718} H31 71 1 1 {} {0.186629453032 0.489427806131 0.799903097282} H32 72 1 8 {} {0.13931009304 0.483766896696 0.279079528341} O33 73 1 8 {} {0.376923000265 0.483766896696 0.220920471659} O34 74 1 8 {} {0.86068990696 0.516233103304 0.720920471659} O35 75 1 8 {} {0.623076999735 0.516233103304 0.779079528341} O36 76 1 1 {} {0.289922219928 0.263536327676 0.299259731239} H33 77 1 1 {} {0.446541442395 0.263536327676 0.200740268761} H34 78 1 1 {} {0.710077780072 0.736463672324 0.700740268761} H35 79 1 1 {} {0.553458557605 0.736463672324 0.799259731239} H36 80 1 1 {} {0.0784765571863 0.420544516736 0.261853608888} H37 81 1 1 {} {0.500978936078 0.420544516736 0.238146391112} H38 82 1 1 {} {0.921523442814 0.579455483264 0.738146391112} H39 83 1 1 {} {0.499021063922 0.579455483264 0.761853608888} H40 84 1 8 {} {0.915326086006 0.886864052378 0.178817442474} O37 85 1 8 {} {0.197809861616 0.886864052378 0.321182557526} O38 86 1 8 {} {0.0846739139936 0.113135947622 0.821182557526} O39 87 1 8 {} {0.802190138384 0.113135947622 0.678817442474} O40 88 1 1 {} {0.00491644349769 0.65990165944 0.157265589074} H41 89 1 1 {} {0.335181907062 0.65990165944 0.342734410926} H42 90 1 1 {} {0.995083556502 0.34009834056 0.842734410926} H43 91 1 1 {} {0.664818092938 0.34009834056 0.657265589074} H44 92 1 1 {} {0.787590390403 0.105760725512 0.154800454165} H45 93 1 1 {} {0.106648884085 0.105760725512 0.345199545835} H46 94 1 1 {} {0.212409609597 0.894239274488 0.845199545835} H47 95 1 1 {} {0.893351115915 0.894239274488 0.654800454165} 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} {10.1339955942 6.21976928811 24.9307588016 98.3964524867 100.325645385 35.4462338489} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10.13292977 -2.32798e-11 -0.1469727186} {5.066464892 3.607085146 -0.07348635931} {-4.112469938 9.6999e-12 24.5892319}} {{0.0989281231285 0 0.000591304976966} {-0.138616079314 0.277232158244 0} {0.0165454103668 0 0.0407671019582}} @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