#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 {} {0.0621202188807 0.875759572239 0.25} Mg3 3 1 12 {} {0.937879781119 0.124240427761 0.75} Mg4 4 1 16 {} {0.424276383425 0.892850337031 0.123081264118} S1 5 1 16 {} {0.682873279544 0.892850337031 0.376918735882} S2 6 1 16 {} {0.575723616575 0.107149662969 0.876918735882} S3 7 1 16 {} {0.317126720456 0.107149662969 0.623081264118} S4 8 1 8 {} {0.179447280508 0.188882356901 0.135548744166} O1 9 1 8 {} {0.631670362591 0.188882356901 0.364451255834} O2 10 1 8 {} {0.820552719492 0.811117643099 0.864451255834} O3 11 1 8 {} {0.368329637409 0.811117643099 0.635548744166} O4 12 1 8 {} {0.551305926288 0.88108210896 0.167748194296} O5 13 1 8 {} {0.567611964752 0.88108210896 0.332251805704} O6 14 1 8 {} {0.448694073712 0.11891789104 0.832251805704} O7 15 1 8 {} {0.432388035248 0.11891789104 0.667748194296} O8 16 1 8 {} {0.423866874544 0.980484027154 0.0680330496079} O9 17 1 8 {} {0.595649098303 0.980484027154 0.431966950392} O10 18 1 8 {} {0.576133125456 0.0195159728464 0.931966950392} O11 19 1 8 {} {0.404350901697 0.0195159728464 0.568033049608} O12 20 1 8 {} {0.536160601016 0.526425512728 0.118038851719} O13 21 1 8 {} {0.937413886255 0.526425512728 0.381961148281} O14 22 1 8 {} {0.463839398984 0.473574487272 0.881961148281} O15 23 1 8 {} {0.0625861137449 0.473574487272 0.618038851719} O16 24 1 8 {} {0.870248029407 0.440405805362 0.045558252145} O17 25 1 8 {} {0.689346155231 0.440405805362 0.454441747855} O18 26 1 8 {} {0.129751970593 0.559594194638 0.954441747855} O19 27 1 8 {} {0.310653844769 0.559594194638 0.545558252145} O20 28 1 1 {} {0.968327268746 0.376373530726 0.079115081742} H1 29 1 1 {} {0.655299200528 0.376373530726 0.420884918258} H2 30 1 1 {} {0.0316727312543 0.623626469274 0.920884918258} H3 31 1 1 {} {0.344700799472 0.623626469274 0.579115081742} H4 32 1 1 {} {0.708960884613 0.647062656981 0.05497170268} H5 33 1 1 {} {0.643976458406 0.647062656981 0.44502829732} H6 34 1 1 {} {0.291039115387 0.352937343019 0.94502829732} H7 35 1 1 {} {0.356023541594 0.352937343019 0.55497170268} H8 36 1 8 {} {0.200594290801 0.662163492626 0.0699017097824} O21 37 1 8 {} {0.137242216574 0.662163492626 0.430098290218} O22 38 1 8 {} {0.799405709199 0.337836507374 0.930098290218} O23 39 1 8 {} {0.862757783426 0.337836507374 0.569901709782} O24 40 1 1 {} {0.270651570423 0.422836644081 0.066287283792} H9 41 1 1 {} {0.306511795496 0.422836644081 0.433712716208} H10 42 1 1 {} {0.729348429577 0.577163355919 0.933712716208} H11 43 1 1 {} {0.693488204504 0.577163355919 0.566287283792} H12 44 1 1 {} {0.318351905006 0.609406446786 0.0912859657873} H13 45 1 1 {} {0.0722416482084 0.609406446786 0.408714034213} H14 46 1 1 {} {0.681648094994 0.390593553214 0.908714034213} H15 47 1 1 {} {0.927758351792 0.390593553214 0.591285965787} H16 48 1 8 {} {0.749886554065 0.117308736168 0.0200084451354} O25 49 1 8 {} {0.132804709767 0.117308736168 0.479991554865} O26 50 1 8 {} {0.250113445935 0.882691263832 0.979991554865} O27 51 1 8 {} {0.867195290233 0.882691263832 0.520008445135} O28 52 1 1 {} {0.655161848855 0.277058256153 0.0512063494649} H17 53 1 1 {} {0.0677798849917 0.277058256153 0.448793650535} H18 54 1 1 {} {0.344838151145 0.722941743847 0.948793650535} H19 55 1 1 {} {0.932220115008 0.722941743847 0.551206349465} H20 56 1 1 {} {0.682201499204 0.0785767188565 0.994783203876} H21 57 1 1 {} {0.23922178194 0.0785767188565 0.505216796124} H22 58 1 1 {} {0.317798500796 0.921423281144 0.00521679612412} H23 59 1 1 {} {0.76077821806 0.921423281144 0.494783203876} H24 60 1 8 {} {0.735379801115 0.291595535209 0.281412519269} O29 61 1 8 {} {0.973024663676 0.291595535209 0.218587480731} O30 62 1 8 {} {0.264620198885 0.708404464791 0.718587480731} O31 63 1 8 {} {0.0269753363244 0.708404464791 0.781412519269} O32 64 1 1 {} {0.734907438011 0.193433426935 0.310723509783} H25 65 1 1 {} {0.0716591250535 0.193433426935 0.189276490217} H26 66 1 1 {} {0.265092561989 0.806566573065 0.689276490217} H27 67 1 1 {} {0.928340874946 0.806566573065 0.810723509783} H28 68 1 1 {} {0.674203327775 0.513408314405 0.299015190685} H29 69 1 1 {} {0.81238835782 0.513408314405 0.200984809315} H30 70 1 1 {} {0.325796672225 0.486591685595 0.700984809315} H31 71 1 1 {} {0.18761164218 0.486591685595 0.799015190685} H32 72 1 8 {} {0.132528005414 0.490158780658 0.280580597608} O33 73 1 8 {} {0.377313213928 0.490158780658 0.219419402392} O34 74 1 8 {} {0.867471994586 0.509841219342 0.719419402392} O35 75 1 8 {} {0.622686786072 0.509841219342 0.780580597608} O36 76 1 1 {} {0.284099700004 0.268380492188 0.300632654391} H33 77 1 1 {} {0.447519807808 0.268380492188 0.199367345609} H34 78 1 1 {} {0.715900299996 0.731619507812 0.699367345609} H35 79 1 1 {} {0.552480192192 0.731619507812 0.800632654391} H36 80 1 1 {} {0.0707313381832 0.42644555047 0.262337429517} H37 81 1 1 {} {0.502823111347 0.42644555047 0.237662570483} H38 82 1 1 {} {0.929268661817 0.57355444953 0.737662570483} H39 83 1 1 {} {0.497176888653 0.57355444953 0.762337429517} H40 84 1 8 {} {0.914641595303 0.883359632916 0.178539132819} O37 85 1 8 {} {0.201998771781 0.883359632916 0.321460867181} O38 86 1 8 {} {0.0853584046968 0.116640367084 0.821460867181} O39 87 1 8 {} {0.798001228219 0.116640367084 0.678539132819} O40 88 1 1 {} {0.00693006685841 0.657139191018 0.156160238581} H41 89 1 1 {} {0.335930742123 0.657139191018 0.343839761419} H42 90 1 1 {} {0.993069933142 0.342860808982 0.843839761419} H43 91 1 1 {} {0.664069257877 0.342860808982 0.656160238581} H44 92 1 1 {} {0.789413734517 0.102802879121 0.154108828509} H45 93 1 1 {} {0.107783386362 0.102802879121 0.345891171491} H46 94 1 1 {} {0.210586265483 0.897197120879 0.845891171491} H47 95 1 1 {} {0.892216613638 0.897197120879 0.654108828509} 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} {9.88117424533 6.11794766836 24.295210542 97.4541209698 99.2445074292 36.1421432002} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.881053467 -2.72034e-11 -0.04885538776} {4.940526728 3.608307444 -0.02442769387} {-3.784365634 1.04621e-11 23.99866313}} {{0.101282751851 0 0.000206186823337} {-0.138569123391 0.277138247091 0} {0.0159713465432 0 0.0417015014923}} @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