#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 {} {0.0613261267254 0.877347746549 0.25} Mg3 3 1 12 {} {0.938673873275 0.122652253451 0.75} Mg4 4 1 16 {} {0.422955694094 0.893140320442 0.123248532818} S1 5 1 16 {} {0.683903985464 0.893140320442 0.376751467182} S2 6 1 16 {} {0.577044305906 0.106859679558 0.876751467182} S3 7 1 16 {} {0.316096014536 0.106859679558 0.623248532818} S4 8 1 8 {} {0.178634242896 0.188680570482 0.135893914677} O1 9 1 8 {} {0.632685186621 0.188680570482 0.364106085323} O2 10 1 8 {} {0.821365757104 0.811319429518 0.864106085323} O3 11 1 8 {} {0.367314813379 0.811319429518 0.635893914677} O4 12 1 8 {} {0.548798325358 0.882248463544 0.16794296312} O5 13 1 8 {} {0.568953211098 0.882248463544 0.33205703688} O6 14 1 8 {} {0.451201674642 0.117751536456 0.83205703688} O7 15 1 8 {} {0.431046788902 0.117751536456 0.66794296312} O8 16 1 8 {} {0.422074050494 0.980860537308 0.0680441243872} O9 17 1 8 {} {0.597065412198 0.980860537308 0.431955875613} O10 18 1 8 {} {0.577925949506 0.0191394626916 0.931955875613} O11 19 1 8 {} {0.402934587802 0.0191394626916 0.568044124387} O12 20 1 8 {} {0.537026398356 0.524711581125 0.118231248065} O13 21 1 8 {} {0.938262020519 0.524711581125 0.381768751935} O14 22 1 8 {} {0.462973601644 0.475288418875 0.881768751935} O15 23 1 8 {} {0.061737979481 0.475288418875 0.618231248065} O16 24 1 8 {} {0.868792083092 0.441132632956 0.0462279255596} O17 25 1 8 {} {0.690075283952 0.441132632956 0.45377207444} O18 26 1 8 {} {0.131207916908 0.558867367044 0.95377207444} O19 27 1 8 {} {0.309924716048 0.558867367044 0.54622792556} O20 28 1 1 {} {-0.0337758817335 0.378775709768 0.0797103233938} H1 29 1 1 {} {0.655000171965 0.378775709768 0.420289676606} H2 30 1 1 {} {0.0337758817335 0.621224290232 0.920289676606} H3 31 1 1 {} {0.344999828035 0.621224290232 0.579710323394} H4 32 1 1 {} {0.7077282776 0.648500082794 0.0557158737153} H5 33 1 1 {} {0.643771639606 0.648500082794 0.444284126285} H6 34 1 1 {} {0.2922717224 0.351499917206 0.944284126285} H7 35 1 1 {} {0.356228360394 0.351499917206 0.555715873715} H8 36 1 8 {} {0.206969122398 0.655878968352 0.069159461912} O21 37 1 8 {} {0.137151909249 0.655878968352 0.430840538088} O22 38 1 8 {} {0.793030877602 0.344121031648 0.930840538088} O23 39 1 8 {} {0.862848090751 0.344121031648 0.569159461912} O24 40 1 1 {} {0.274966826007 0.418510895464 0.0664288059088} H9 41 1 1 {} {0.306522278529 0.418510895464 0.433571194091} H10 42 1 1 {} {0.725033173993 0.581489104536 0.933571194091} H11 43 1 1 {} {0.693477721471 0.581489104536 0.566428805909} H12 44 1 1 {} {0.32466450064 0.601926072335 0.0905863409558} H13 45 1 1 {} {0.0734094270246 0.601926072335 0.409413659044} H14 46 1 1 {} {0.67533549936 0.398073927665 0.909413659044} H15 47 1 1 {} {0.926590572975 0.398073927665 0.590586340956} H16 48 1 8 {} {0.753898661092 0.111762915342 0.020688225079} O25 49 1 8 {} {0.134338423566 0.111762915342 0.479311774921} O26 50 1 8 {} {0.246101338908 -0.111762915342 0.979311774921} O27 51 1 8 {} {0.865661576434 -0.111762915342 0.520688225079} O28 52 1 1 {} {0.659640313589 0.27129264357 0.0520805466372} H17 53 1 1 {} {0.0690670428411 0.27129264357 0.447919453363} H18 54 1 1 {} {0.340359686411 0.72870735643 0.947919453363} H19 55 1 1 {} {0.930932957159 0.72870735643 0.552080546637} H20 56 1 1 {} {0.68787744117 0.070022146585 -0.00412139583107} H21 57 1 1 {} {0.242100412245 0.070022146585 0.504121395831} H22 58 1 1 {} {0.31212255883 0.929977853415 0.00412139583107} H23 59 1 1 {} {0.757899587755 0.929977853415 0.495878604169} H24 60 1 8 {} {0.732731008647 0.295476569047 0.280729758997} O29 61 1 8 {} {0.971792422306 0.295476569047 0.219270241003} O30 62 1 8 {} {0.267268991353 0.704523430953 0.719270241003} O31 63 1 8 {} {0.028207577694 0.704523430953 0.780729758997} O32 64 1 1 {} {0.731158824042 0.198816212685 0.310018606741} H25 65 1 1 {} {0.0700249632733 0.198816212685 0.189981393259} H26 66 1 1 {} {0.268841175958 0.801183787315 0.689981393259} H27 67 1 1 {} {0.929975036727 0.801183787315 0.810018606741} H28 68 1 1 {} {0.670961728712 0.51737446804 0.298415632905} H29 69 1 1 {} {0.811663803248 0.51737446804 0.201584367095} H30 70 1 1 {} {0.329038271288 0.48262553196 0.701584367095} H31 71 1 1 {} {0.188336196752 0.48262553196 0.798415632905} H32 72 1 8 {} {0.134701429354 0.490825769295 0.281830606227} O33 73 1 8 {} {0.37447280135 0.490825769295 0.218169393773} O34 74 1 8 {} {0.865298570646 0.509174230705 0.718169393773} O35 75 1 8 {} {0.62552719865 0.509174230705 0.781830606227} O36 76 1 1 {} {0.287588781138 0.269054531971 0.301625948704} H33 77 1 1 {} {0.443356686891 0.269054531971 0.198374051296} H34 78 1 1 {} {0.712411218862 0.730945468029 0.698374051296} H35 79 1 1 {} {0.556643313109 0.730945468029 0.801625948704} H36 80 1 1 {} {0.0738700918381 0.42576832576 0.264232073599} H37 81 1 1 {} {0.500361582402 0.42576832576 0.235767926401} H38 82 1 1 {} {-0.0738700918381 0.57423167424 0.735767926401} H39 83 1 1 {} {0.499638417598 0.57423167424 0.764232073599} H40 84 1 8 {} {0.912657620458 0.883618541511 0.178981100794} O37 85 1 8 {} {0.203723838031 0.883618541511 0.321018899206} O38 86 1 8 {} {0.0873423795417 0.116381458489 0.821018899206} O39 87 1 8 {} {0.796276161969 0.116381458489 0.678981100794} O40 88 1 1 {} {0.00567578897552 0.656067234708 0.156749572965} H41 89 1 1 {} {0.338256976317 0.656067234708 0.343250427035} H42 90 1 1 {} {-0.00567578897552 0.343932765292 0.843250427035} H43 91 1 1 {} {0.661743023683 0.343932765292 0.656749572965} H44 92 1 1 {} {0.78782972899 0.102687012067 0.154275505562} H45 93 1 1 {} {0.109483258944 0.102687012067 0.345724494438} H46 94 1 1 {} {0.21217027101 0.897312987933 0.845724494438} H47 95 1 1 {} {0.890516741056 0.897312987933 0.654275505562} 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} {9.94050024932 6.13774260514 24.2357832167 97.4255443026 99.1833973665 35.9250975298} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.940431347 0 -0.03701138177} {4.970215673 3.601180083 -0.01850569089} {-3.778806071 0 23.93937787}} {{0.100658415365 0 0.000155622550414} {-0.138843375901 0.277686751829 0} {0.0158888269004 0 0.0417967447973}} @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