#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 {} {0.0599743373983 0.880051325203 0.25} Mg3 3 1 12 {} {0.940025662602 0.119948674797 0.75} Mg4 4 1 16 {} {0.422511038998 0.894815885 0.123334761198} S1 5 1 16 {} {0.682673076002 0.894815885 0.376665238802} S2 6 1 16 {} {0.577488961002 0.105184115 0.876665238802} S3 7 1 16 {} {0.317326923998 0.105184115 0.623334761198} S4 8 1 8 {} {0.180004143906 0.191195694673 0.135407365678} O1 9 1 8 {} {0.628800161421 0.191195694673 0.364592634322} O2 10 1 8 {} {0.819995856094 0.808804305327 0.864592634322} O3 11 1 8 {} {0.371199838579 0.808804305327 0.635407365678} O4 12 1 8 {} {0.547372283456 0.881701255842 0.168009239216} O5 13 1 8 {} {0.570926460702 0.881701255842 0.331990760784} O6 14 1 8 {} {0.452627716544 0.118298744158 0.831990760784} O7 15 1 8 {} {0.429073539298 0.118298744158 0.668009239216} O8 16 1 8 {} {0.422988663961 0.98070653344 0.0696523090948} O9 17 1 8 {} {0.596304802599 0.98070653344 0.430347690905} O10 18 1 8 {} {0.577011336039 0.0192934665599 0.930347690905} O11 19 1 8 {} {0.403695197401 0.0192934665599 0.569652309095} O12 20 1 8 {} {0.535419150058 0.528816979392 0.117919641338} O13 21 1 8 {} {0.93576387055 0.528816979392 0.382080358662} O14 22 1 8 {} {0.464580849942 0.471183020608 0.882080358662} O15 23 1 8 {} {0.0642361294503 0.471183020608 0.617919641338} O16 24 1 8 {} {0.868335096497 0.438795636358 0.0473175776904} O17 25 1 8 {} {0.692869267146 0.438795636358 0.45268242231} O18 26 1 8 {} {0.131664903503 0.561204363642 0.95268242231} O19 27 1 8 {} {0.307130732854 0.561204363642 0.54731757769} O20 28 1 1 {} {-0.0335033576052 0.37807746739 0.0797796343363} H1 29 1 1 {} {0.655425890215 0.37807746739 0.420220365664} H2 30 1 1 {} {0.0335033576052 0.62192253261 0.920220365664} H3 31 1 1 {} {0.344574109785 0.62192253261 0.579779634336} H4 32 1 1 {} {0.709196200095 0.644857807565 0.0570018768461} H5 33 1 1 {} {0.64594599234 0.644857807565 0.442998123154} H6 34 1 1 {} {0.290803799905 0.355142192435 0.942998123154} H7 35 1 1 {} {0.35405400766 0.355142192435 0.557001876846} H8 36 1 8 {} {0.212362240541 0.649467846754 0.0676043039243} O21 37 1 8 {} {0.138169912705 0.649467846754 0.432395696076} O22 38 1 8 {} {0.787637759459 0.350532153246 0.932395696076} O23 39 1 8 {} {0.861830087295 0.350532153246 0.567604303924} O24 40 1 1 {} {0.279045013204 0.414663317983 0.0669864043834} H9 41 1 1 {} {0.306291668813 0.414663317983 0.433013595617} H10 42 1 1 {} {0.720954986796 0.585336682017 0.933013595617} H11 43 1 1 {} {0.693708331187 0.585336682017 0.566986404383} H12 44 1 1 {} {0.325040735027 0.602776087331 0.089635170161} H13 45 1 1 {} {0.0721831776423 0.602776087331 0.410364829839} H14 46 1 1 {} {0.674959264973 0.397223912669 0.910364829839} H15 47 1 1 {} {0.927816822358 0.397223912669 0.589635170161} H16 48 1 8 {} {0.759206494257 0.104442450932 0.0206693536832} O25 49 1 8 {} {0.136351054812 0.104442450932 0.479330646317} O26 50 1 8 {} {0.240793505743 -0.104442450932 0.979330646317} O27 51 1 8 {} {0.863648945188 -0.104442450932 0.520669353683} O28 52 1 1 {} {0.66633200927 0.262815428702 0.051528851282} H17 53 1 1 {} {0.0708525620274 0.262815428702 0.448471148718} H18 54 1 1 {} {0.33366799073 0.737184571298 0.948471148718} H19 55 1 1 {} {0.929147437973 0.737184571298 0.551528851282} H20 56 1 1 {} {0.691525078197 0.0668331929671 -0.00358858604469} H21 57 1 1 {} {0.241641728836 0.0668331929671 0.503588586045} H22 58 1 1 {} {0.308474921803 0.933166807033 0.00358858604469} H23 59 1 1 {} {0.758358271164 0.933166807033 0.496411413955} H24 60 1 8 {} {0.735254148815 0.294126434005 0.281512220105} O29 61 1 8 {} {0.97061941718 0.294126434005 0.218487779895} O30 62 1 8 {} {0.264745851185 0.705873565995 0.718487779895} O31 63 1 8 {} {0.0293805828202 0.705873565995 0.781512220105} O32 64 1 1 {} {0.733437849729 0.198205479778 0.309703865606} H25 65 1 1 {} {0.0683566704928 0.198205479778 0.190296134394} H26 66 1 1 {} {0.266562150271 0.801794520222 0.690296134394} H27 67 1 1 {} {0.931643329507 0.801794520222 0.809703865606} H28 68 1 1 {} {0.672763660258 0.516160179122 0.299095766925} H29 69 1 1 {} {0.81107616062 0.516160179122 0.200904233075} H30 70 1 1 {} {0.327236339742 0.483839820878 0.700904233075} H31 71 1 1 {} {0.18892383938 0.483839820878 0.799095766925} H32 72 1 8 {} {0.139135784671 0.488052321847 0.281280108131} O33 73 1 8 {} {0.372811893482 0.488052321847 0.218719891869} O34 74 1 8 {} {0.860864215329 0.511947678153 0.718719891869} O35 75 1 8 {} {0.627188106518 0.511947678153 0.781280108131} O36 76 1 1 {} {0.291311544983 0.266369874589 0.300890531056} H33 77 1 1 {} {0.442318580428 0.266369874589 0.199109468944} H34 78 1 1 {} {0.708688455017 0.733630125411 0.699109468944} H35 79 1 1 {} {0.557681419572 0.733630125411 0.800890531056} H36 80 1 1 {} {0.0779169651792 0.424785386378 0.264936249676} H37 81 1 1 {} {0.497297648443 0.424785386378 0.235063750324} H38 82 1 1 {} {-0.0779169651792 0.575214613622 0.735063750324} H39 83 1 1 {} {0.502702351557 0.575214613622 0.764936249676} H40 84 1 8 {} {0.913297036945 0.886026423608 0.179151261154} O37 85 1 8 {} {0.200676539447 0.886026423608 0.320848738846} O38 86 1 8 {} {0.0867029630554 0.113973576392 0.820848738846} O39 87 1 8 {} {0.799323460553 0.113973576392 0.679151261154} O40 88 1 1 {} {0.00521468603209 0.658247147056 0.157540068118} H41 89 1 1 {} {0.336538166912 0.658247147056 0.342459931882} H42 90 1 1 {} {-0.00521468603209 0.341752852944 0.842459931882} H43 91 1 1 {} {0.663461833088 0.341752852944 0.657540068118} H44 92 1 1 {} {0.788284545777 0.102262101668 0.154536572881} H45 93 1 1 {} {0.109453352556 0.102262101668 0.345463427119} H46 94 1 1 {} {0.211715454223 0.897737898332 0.845463427119} H47 95 1 1 {} {0.890546647444 0.897737898332 0.654536572881} 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} {10.113320302 6.21482085873 24.7414186356 98.0096729979 99.8607557937 35.5463625133} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10.11282027 0 -0.1005669806} {5.056410136 3.613057765 -0.05028349028} {-3.994470949 0 24.41683841}} {{0.0990455179355 0 0.000407944243783} {-0.138386937774 0.276773875493 0} {0.0162033444862 0 0.0410220809349}} @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