#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 {} {0.0610524330215 0.877895143957 0.25} Mg3 3 1 12 {} {0.938947566978 0.122104856043 0.75} Mg4 4 1 16 {} {0.42341809948 0.893006301929 0.123190432842} S1 5 1 16 {} {0.683575598592 0.893006301929 0.376809567158} S2 6 1 16 {} {0.57658190052 0.106993698071 0.876809567158} S3 7 1 16 {} {0.316424401408 0.106993698071 0.623190432842} S4 8 1 8 {} {0.178769976878 0.188839553327 0.135814152504} O1 9 1 8 {} {0.632390479796 0.188839553327 0.364185847496} O2 10 1 8 {} {0.821230023122 0.811160446673 0.864185847496} O3 11 1 8 {} {0.367609520204 0.811160446673 0.635814152504} O4 12 1 8 {} {0.549651631164 0.882264167776 0.16793358109} O5 13 1 8 {} {0.56808420106 0.882264167776 0.33206641891} O6 14 1 8 {} {0.450348368836 0.117735832224 0.83206641891} O7 15 1 8 {} {0.43191579894 0.117735832224 0.66793358109} O8 16 1 8 {} {0.422375597398 0.981246569146 0.0678458435446} O9 17 1 8 {} {0.596377833457 0.981246569146 0.432154156455} O10 18 1 8 {} {0.577624402602 0.0187534308544 0.932154156455} O11 19 1 8 {} {0.403622166543 0.0187534308544 0.567845843545} O12 20 1 8 {} {0.536598052289 0.525208968342 0.118221024906} O13 21 1 8 {} {0.938192979369 0.525208968342 0.381778975094} O14 22 1 8 {} {0.463401947711 0.474791031658 0.881778975094} O15 23 1 8 {} {0.0618070206312 0.474791031658 0.618221024906} O16 24 1 8 {} {0.869395147518 0.441170394176 0.0458336255158} O17 25 1 8 {} {0.689434458307 0.441170394176 0.454166374484} O18 26 1 8 {} {0.130604852482 0.558829605824 0.954166374484} O19 27 1 8 {} {0.310565541693 0.558829605824 0.545833625516} O20 28 1 1 {} {0.966977996811 0.377544420902 0.079537524098} H1 29 1 1 {} {0.655477582286 0.377544420902 0.420462475902} H2 30 1 1 {} {0.0330220031887 0.622455579098 0.920462475902} H3 31 1 1 {} {0.344522417714 0.622455579098 0.579537524098} H4 32 1 1 {} {0.707834263019 0.648630461068 0.0551493928821} H5 33 1 1 {} {0.643535275913 0.648630461068 0.444850607118} H6 34 1 1 {} {0.292165736981 0.351369538932 0.944850607118} H7 35 1 1 {} {0.356464724087 0.351369538932 0.555149392882} H8 36 1 8 {} {0.204382376967 0.658476797726 0.0696147970323} O21 37 1 8 {} {0.137140825307 0.658476797726 0.430385202968} O22 38 1 8 {} {0.795617623033 0.341523202274 0.930385202968} O23 39 1 8 {} {0.862859174693 0.341523202274 0.569614797032} O24 40 1 1 {} {0.273743149981 0.419658066389 0.0662382864351} H9 41 1 1 {} {0.30659879363 0.419658066389 0.433761713565} H10 42 1 1 {} {0.726256850019 0.580341933611 0.933761713565} H11 43 1 1 {} {0.69340120637 0.580341933611 0.566238286435} H12 44 1 1 {} {0.322042448776 0.605392505806 0.0909898085344} H13 45 1 1 {} {0.0725650454179 0.605392505806 0.409010191466} H14 46 1 1 {} {0.677957551224 0.394607494194 0.909010191466} H15 47 1 1 {} {0.927434954582 0.394607494194 0.590989808534} H16 48 1 8 {} {0.754412693761 0.1098248546 0.0209319007828} O25 49 1 8 {} {0.13576245164 0.1098248546 0.479068099217} O26 50 1 8 {} {0.245587306239 0.8901751454 0.979068099217} O27 51 1 8 {} {0.86423754836 0.8901751454 0.520931900783} O28 52 1 1 {} {0.65791138984 0.273866468521 0.051913464613} H17 53 1 1 {} {0.0682221416385 0.273866468521 0.448086535387} H18 54 1 1 {} {0.34208861016 0.726133531479 0.948086535387} H19 55 1 1 {} {0.931777858361 0.726133531479 0.551913464613} H20 56 1 1 {} {0.687076997225 0.0710925399504 0.99566680023} H21 57 1 1 {} {0.241830462825 0.0710925399504 0.50433319977} H22 58 1 1 {} {0.312923002775 0.92890746005 0.00433319977022} H23 59 1 1 {} {0.758169537175 0.92890746005 0.49566680023} H24 60 1 8 {} {0.733559944619 0.294453047829 0.280671865803} O29 61 1 8 {} {0.971987007552 0.294453047829 0.219328134197} O30 62 1 8 {} {0.266440055381 0.705546952171 0.719328134197} O31 63 1 8 {} {0.028012992448 0.705546952171 0.780671865803} O32 64 1 1 {} {0.731829049613 0.197338512685 0.309991206782} H25 65 1 1 {} {0.0708324277017 0.197338512685 0.190008793218} H26 66 1 1 {} {0.268170950387 0.802661487315 0.690008793218} H27 67 1 1 {} {0.929167572298 0.802661487315 0.809991206782} H28 68 1 1 {} {0.67170286352 0.516777659161 0.298285207392} H29 69 1 1 {} {0.811519477319 0.516777659161 0.201714792608} H30 70 1 1 {} {0.32829713648 0.483222340839 0.701714792608} H31 71 1 1 {} {0.188480522681 0.483222340839 0.798285207392} H32 72 1 8 {} {0.133414401436 0.491963028553 0.281757114068} O33 73 1 8 {} {0.374622570011 0.491963028553 0.218242885932} O34 74 1 8 {} {0.866585598564 0.508036971447 0.718242885932} O35 75 1 8 {} {0.625377429989 0.508036971447 0.781757114068} O36 76 1 1 {} {0.28637391825 0.269108163958 0.301427051121} H33 77 1 1 {} {0.444517917792 0.269108163958 0.198572948879} H34 78 1 1 {} {0.71362608175 0.730891836042 0.698572948879} H35 79 1 1 {} {0.555482082208 0.730891836042 0.801427051121} H36 80 1 1 {} {0.0721750468003 0.427388240569 0.263933634419} H37 81 1 1 {} {0.500436712631 0.427388240569 0.236066365581} H38 82 1 1 {} {0.9278249532 0.572611759431 0.736066365581} H39 83 1 1 {} {0.499563287369 0.572611759431 0.763933634419} H40 84 1 8 {} {0.913765794124 0.882725590912 0.178911601912} O37 85 1 8 {} {0.203508624964 0.882725590912 0.321088398088} O38 86 1 8 {} {0.0862342058759 0.117274409088 0.821088398088} O39 87 1 8 {} {0.796491375036 0.117274409088 0.678911601912} O40 88 1 1 {} {0.00593821000192 0.65607150213 0.156498028391} H41 89 1 1 {} {0.337990277868 0.65607150213 0.343501971609} H42 90 1 1 {} {0.994061789998 0.34392849787 0.843501971609} H43 91 1 1 {} {0.662009722132 0.34392849787 0.656498028391} H44 92 1 1 {} {0.788124875657 0.102601629186 0.154402720452} H45 93 1 1 {} {0.109273495157 0.102601629186 0.345597279548} H46 94 1 1 {} {0.211875124343 0.897398370814 0.845597279548} H47 95 1 1 {} {0.890726504843 0.897398370814 0.654402720452} 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} {9.90651046407 6.12444940587 24.1726717091 97.3508811753 99.1023181289 36.0243193001} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.906463489 5.2902e-11 -0.03050763433} {4.953231749 3.601963782 -0.01525381716} {-3.750546951 -2.00539e-11 23.87993834}} {{0.100993044345 0 0.000129022898755} {-0.138813167128 0.277626334003 0} {0.015861814597 0 0.0418964191697}} @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