#MD System 2.0 @Title magnesium sulfate hexahydrate (COD #2011043)_P1 (0 0 1) surface @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 Spin double 0.0 WyckoffPosition int -1 @end @data 12 {} {-0.00384741346596 -0.0184037018286 0.582677981459} Mg1 1 0.0 1 12 {} {0.496152586534 0.481596298171 0.582677981459} Mg2 2 0.0 1 12 {} {0.93226999184 0.928444059167 0.815779264023} Mg3 3 0.0 1 12 {} {0.43226999184 0.428444059167 0.815779264023} Mg4 4 0.0 1 16 {} {0.437921062739 0.827270880284 0.731405018318} S1 5 0.0 1 16 {} {0.575912708442 0.132123639095 0.495037073595} S2 6 0.0 1 16 {} {0.937921062739 0.327270880284 0.731405018318} S3 7 0.0 1 16 {} {0.0759127084415 0.632123639095 0.495037073595} S4 8 0.0 1 8 {} {0.109524848475 0.245057578124 0.727508607256} O1 9 0.0 1 8 {} {0.919406023069 0.704397236055 0.471722655705} O2 10 0.0 1 8 {} {0.609524848475 0.745057578124 0.727508607256} O3 11 0.0 1 8 {} {0.419406023069 0.204397236055 0.471722655705} O4 12 0.0 1 8 {} {0.428787365754 0.875662960297 0.789083041354} O6 13 0.0 1 8 {} {0.615874750527 0.00225735624067 0.470382872189} O7 14 0.0 1 8 {} {0.928787365754 0.375662960297 0.789083041354} O9 15 0.0 1 8 {} {0.115874750527 0.502257356241 0.470382872189} O10 16 0.0 1 8 {} {0.4437438351 0.949356173533 0.700662144906} O11 17 0.0 1 8 {} {0.52441482139 0.100433198119 0.55185908068} O12 18 0.0 1 8 {} {0.9437438351 0.449356173533 0.700662144906} O13 19 0.0 1 8 {} {0.0244148213896 0.600433198119 0.55185908068} O14 20 0.0 1 8 {} {0.274350171237 0.740682903848 0.721725676999} O15 21 0.0 1 8 {} {0.745148966774 0.22118889725 0.496785719131} O16 22 0.0 1 8 {} {0.774350171237 0.240682903848 0.721725676999} O17 23 0.0 1 8 {} {0.245148966774 0.72118889725 0.496785719131} O18 24 0.0 1 8 {} {0.167214420031 0.0588446530106 0.641517821124} O19 25 0.0 1 8 {} {0.805150578893 0.873554785756 0.539873762183} O20 26 0.0 1 8 {} {0.667214420031 0.558844653011 0.641517821124} O21 27 0.0 1 8 {} {0.305150578893 0.373554785756 0.539873762183} O22 28 0.0 1 1 {} {0.145816533318 0.146900648397 0.657029612551} H1 29 0.0 1 1 {} {0.857012015298 0.804479644349 0.514544586896} H2 30 0.0 1 1 {} {0.645816533318 0.646900648397 0.657029612551} H3 31 0.0 1 1 {} {0.357012015298 0.304479644349 0.514544586896} H4 32 0.0 1 1 {} {0.2692254552 0.0155027085304 0.660056594705} H5 33 0.0 1 1 {} {0.728968473106 0.928405042473 0.514208929416} H6 34 0.0 1 1 {} {0.7692254552 0.51550270853 0.660056594705} H7 35 0.0 1 1 {} {0.228968473106 0.428405042473 0.514208929416} H8 36 0.0 1 8 {} {0.259843182308 0.501596451678 0.63246467529} O23 37 0.0 1 8 {} {0.704462182387 0.471282966992 0.533459677034} O24 38 0.0 1 8 {} {0.759843182308 0.0015964516783 0.63246467529} O25 39 0.0 1 8 {} {0.204462182387 0.971282966992 0.533459677034} O26 40 0.0 1 1 {} {0.162216826009 0.485979477151 0.60647414149} H9 41 0.0 1 1 {} {0.823819549238 0.518879090581 0.539278269085} H10 42 0.0 1 1 {} {0.662216826009 0.985979477151 0.60647414149} H11 43 0.0 1 1 {} {0.323819549238 0.0188790905809 0.539278269085} H12 44 0.0 1 1 {} {0.236791604853 0.595130092432 0.642708910075} H13 45 0.0 1 1 {} {0.726529277879 0.39191419442 0.511132840939} H14 46 0.0 1 1 {} {0.736791604853 0.0951300924315 0.642708910075} H15 47 0.0 1 1 {} {0.226529277879 0.89191419442 0.511132840939} H16 48 0.0 1 8 {} {0.0940091371549 0.791864138896 0.615275850337} O27 49 0.0 1 8 {} {0.966823701515 0.196072131321 0.5712088669} O28 50 0.0 1 8 {} {0.594009137155 0.291864138896 0.615275850337} O29 51 0.0 1 8 {} {0.466823701515 0.696072131321 0.5712088669} O30 52 0.0 1 1 {} {0.225282626637 0.800063535064 0.605684690438} H17 53 0.0 1 1 {} {0.880101908635 0.205738527531 0.539702064592} H18 54 0.0 1 1 {} {0.725282626637 0.300063535064 0.605684690438} H19 55 0.0 1 1 {} {0.380101908635 0.705738527531 0.539702064592} H20 56 0.0 1 1 {} {0.051423456222 0.718126880509 0.58980163586} H21 57 0.0 1 1 {} {0.0818272299478 0.243126226257 0.56112862845} H22 58 0.0 1 1 {} {0.551423456222 0.218126880509 0.58980163586} H23 59 0.0 1 1 {} {0.581827229948 0.743126226257 0.56112862845} H24 60 0.0 1 8 {} {0.154043314862 0.0588827387866 0.799383235408} O31 61 0.0 1 8 {} {0.136531588164 0.789016736989 0.843862891822} O32 62 0.0 1 8 {} {0.654043314862 0.558882738787 0.799383235408} O33 63 0.0 1 8 {} {0.636531588164 0.289016736989 0.843862891822} O34 64 0.0 1 1 {} {0.136169198156 0.120354704952 0.768761988468} H25 65 0.0 1 1 {} {0.125040042354 0.699558946517 0.826787139333} H26 66 0.0 1 1 {} {0.636169198156 0.620354704952 0.768761988468} H27 67 0.0 1 1 {} {0.625040042354 0.199558946517 0.826787139333} H28 68 0.0 1 1 {} {0.265376433111 0.00251351319711 0.791674685312} H29 69 0.0 1 1 {} {0.253599978253 0.821310415402 0.827157933711} H30 70 0.0 1 1 {} {0.765376433111 0.502513513197 0.791674685312} H31 71 0.0 1 1 {} {0.753599978253 0.321310415402 0.827157933711} H32 72 0.0 1 8 {} {0.214140583495 0.557482384308 0.790394246742} O35 73 0.0 1 8 {} {0.224344796225 0.303886736565 0.844925710575} O36 74 0.0 1 8 {} {0.714140583495 0.0574823843083 0.790394246742} O37 75 0.0 1 8 {} {0.724344796225 0.803886736565 0.844925710575} O38 76 0.0 1 1 {} {0.101111927775 0.503513558248 0.78341676341} H33 77 0.0 1 1 {} {0.107229001408 0.327315455276 0.826149400768} H34 78 0.0 1 1 {} {0.601111927775 0.00351355824827 0.78341676341} H35 79 0.0 1 1 {} {0.607229001408 0.827315455276 0.826149400768} H36 80 0.0 1 1 {} {0.238343805786 0.61574619209 0.759014496349} H37 81 0.0 1 1 {} {0.231078783739 0.205422960154 0.838744871627} H38 82 0.0 1 1 {} {0.738343805786 0.11574619209 0.759014496349} H39 83 0.0 1 1 {} {0.731078783739 0.705422960154 0.838744871627} H40 84 0.0 1 8 {} {0.401441626459 0.539275652323 0.886778075158} O39 85 0.0 1 8 {} {0.445610060402 0.34711480429 0.744838816762} O40 86 0.0 1 8 {} {0.901441626459 0.0392756523229 0.886778075158} O42 87 0.0 1 8 {} {0.945610060402 0.84711480429 0.744838816762} O43 88 0.0 1 1 {} {0.340301892526 0.627163739287 0.884127274811} H41 89 0.0 1 1 {} {0.33220380582 0.323226420213 0.725690135438} H42 90 0.0 1 1 {} {0.840301892526 0.127163739287 0.884127274811} H44 91 0.0 1 1 {} {0.83220380582 0.823226420213 0.725690135438} H45 92 0.0 1 1 {} {-0.177203379532 -0.0144251389401 0.909410527497} H47 93 0.0 1 1 {} {0.0555345604869 0.816707804807 0.725258803829} H48 94 0.0 1 1 {} {0.322796620468 0.48557486106 0.909410527497} H50 95 0.0 1 1 {} {0.555534560487 0.316707804807 0.725258803829} H51 96 0.0 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} {7.21047 9.90059 26 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.21047 0 0} {0 9.90059 0} {0 0 26}} {{0.138687214564 0 0} {0 0.101004081575 0} {0 0 0.0384615384615}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 24 0 0 0 25 0 0 0 38 0 0 0 39 0 0 0 48 0 0 0 49 0 0 0 26 1 0 0 27 1 0 0 36 1 0 0 37 1 0 0 50 1 0 0 51 1 0 0 60 2 0 0 61 2 0 0 74 2 0 0 75 2 0 0 86 2 0 0 87 2 0 0 62 3 0 0 63 3 0 0 72 3 0 0 73 3 0 0 84 3 0 0 85 3 0 0 10 4 0 0 12 4 0 0 16 4 0 0 20 4 0 0 11 5 0 0 13 5 0 0 17 5 0 0 21 5 0 0 8 6 0 0 14 6 0 0 18 6 0 0 22 6 0 0 9 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 94 84 0 0 89 85 0 0 95 85 0 0 90 86 0 0 92 86 0 0 91 87 0 0 93 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 0 24 {1 1 0} 0 1 25 0 {0 0 0} 0 2 0 38 {0 1 0} 0 3 0 39 {1 0 0} 0 4 0 48 {1 0 0} 0 5 0 49 {0 1 0} 0 6 26 1 {0 0 0} 0 7 27 1 {0 0 0} 0 8 36 1 {0 0 0} 0 9 37 1 {0 0 0} 0 10 50 1 {0 0 0} 0 11 51 1 {0 0 0} 0 12 2 60 {1 1 0} 0 13 2 61 {1 0 0} 0 14 2 74 {0 1 0} 0 15 75 2 {0 0 0} 0 16 2 86 {0 1 0} 0 17 87 2 {0 0 0} 0 18 62 3 {0 0 0} 0 19 63 3 {0 0 0} 0 20 72 3 {0 0 0} 0 21 73 3 {0 0 0} 0 22 84 3 {0 0 0} 0 23 85 3 {0 0 0} 0 24 10 4 {0 0 0} 0 25 12 4 {0 0 0} 0 26 16 4 {0 0 0} 0 27 20 4 {0 0 0} 0 28 11 5 {0 0 0} 0 29 13 5 {0 0 0} 0 30 17 5 {0 0 0} 0 31 21 5 {0 0 0} 0 32 6 8 {1 0 0} 0 33 14 6 {0 0 0} 0 34 18 6 {0 0 0} 0 35 22 6 {0 0 0} 0 36 9 7 {1 0 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 1 0} 0 53 46 38 {0 0 0} 0 54 39 43 {0 1 0} 0 55 47 39 {0 0 0} 0 56 52 48 {0 0 0} 0 57 56 48 {0 0 0} 0 58 53 49 {0 0 0} 0 59 49 57 {1 0 0} 0 60 54 50 {0 0 0} 0 61 58 50 {0 0 0} 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 65 61 {0 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 {0 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 88 84 {0 0 0} 0 81 94 84 {0 0 0} 0 82 89 85 {0 0 0} 0 83 95 85 {0 0 0} 0 84 90 86 {0 0 0} 0 85 92 86 {0 1 0} 0 86 91 87 {0 0 0} 0 87 87 93 {1 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine 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