#MD System 2.0 @Title (COD #9000983) (0 1 0) 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 19 {} {0.25 0.245510429413 0.114307692307} K1 1 0.0 1 19 {} {0.75 0.754489570587 0.114307692307} K2 2 0.0 1 19 {} {0.0873626360019 0.748948382889 0.249698598495} K5 3 0.0 1 19 {} {0.587362636002 0.251051617111 0.249698598495} K6 4 0.0 1 19 {} {0.0873626360019 0.751051617111 0.411070632273} K7 5 0.0 1 19 {} {0.587362636002 0.248948382889 0.411070632273} K8 6 0.0 1 12 {} {0.256070296981 0.25 0.330384615384} Mg1 7 0.0 1 12 {} {0.756070296981 0.75 0.330384615384} Mg2 8 0.0 1 12 {} {0.420403254414 0.747135466048 0.191641048566} Mg3 9 0.0 1 12 {} {0.920403254414 0.252864533952 0.191641048566} Mg4 10 0.0 1 12 {} {0.420403254414 0.752864533952 0.469128182202} Mg5 11 0.0 1 12 {} {0.920403254414 0.247135466048 0.469128182202} Mg6 12 0.0 1 17 {} {0.740522646742 0.25 0.330384615384} Cl1 13 0.0 1 17 {} {0.240522646742 0.75 0.330384615384} Cl2 14 0.0 1 17 {} {0.165660654504 0.986901412341 0.178807322051} Cl3 15 0.0 1 17 {} {0.665660654504 0.013098587659 0.178807322051} Cl4 16 0.0 1 17 {} {0.165660654504 0.513098587659 0.481961908718} Cl5 17 0.0 1 17 {} {0.665660654504 0.486901412341 0.481961908718} Cl6 18 0.0 1 17 {} {0.167923307926 0.488590489695 0.184563051967} Cl7 19 0.0 1 17 {} {0.667923307926 0.511409510305 0.184563051967} Cl8 20 0.0 1 17 {} {0.167923307926 0.011409510305 0.476206178804} Cl9 21 0.0 1 17 {} {0.667923307926 0.988590489695 0.476206178804} Cl10 22 0.0 1 17 {} {0.414691689215 0.251101506083 0.185172401294} Cl11 23 0.0 1 17 {} {0.914691689215 0.748898493917 0.185172401294} Cl12 24 0.0 1 17 {} {0.414691689215 0.248898493917 0.475596829475} Cl13 25 0.0 1 17 {} {0.914691689215 0.751101506083 0.475596829475} Cl14 26 0.0 1 17 {} {0.0173177443518 0.980704987526 0.330820777293} Cl15 27 0.0 1 17 {} {0.517317744352 0.019295012474 0.330820777293} Cl16 28 0.0 1 17 {} {0.0173177443518 0.519295012474 0.329948453475} Cl17 29 0.0 1 17 {} {0.517317744352 0.480704987526 0.329948453475} Cl18 30 0.0 1 8 {} {0.129797638561 0.25 0.330384615384} O1 31 0.0 1 8 {} {0.629797638561 0.75 0.330384615384} O2 32 0.0 1 8 {} {0.384037833215 0.25 0.330384615384} O3 33 0.0 1 8 {} {0.884037833215 0.75 0.330384615384} O4 34 0.0 1 8 {} {0.254733226563 0.439324288949 0.292669679955} O5 35 0.0 1 8 {} {0.754733226563 0.560675711051 0.292669679955} O6 36 0.0 1 8 {} {0.254733226563 0.060675711051 0.368099550814} O7 37 0.0 1 8 {} {0.754733226563 0.939324288949 0.368099550814} O8 38 0.0 1 8 {} {0.268900435119 0.150311151079 0.260311246327} O9 39 0.0 1 8 {} {0.768900435119 0.849688848921 0.260311246327} O10 40 0.0 1 8 {} {0.268900435119 0.349688848921 0.400457984441} O11 41 0.0 1 8 {} {0.768900435119 0.650311151079 0.400457984441} O12 42 0.0 1 8 {} {0.447807422931 0.648547610425 0.122569645264} O13 43 0.0 1 8 {} {0.947807422931 0.351452389575 0.122569645264} O14 44 0.0 1 8 {} {0.447807422931 0.851452389575 0.538199585504} O15 45 0.0 1 8 {} {0.947807422931 0.148547610425 0.538199585504} O16 46 0.0 1 8 {} {0.295445884012 0.734782720979 0.174559702215} O21 47 0.0 1 8 {} {0.795445884012 0.265217279021 0.174559702215} O22 48 0.0 1 8 {} {0.295445884012 0.765217279021 0.486209528556} O23 49 0.0 1 8 {} {0.795445884012 0.234782720979 0.486209528556} O24 50 0.0 1 8 {} {0.427944752282 0.93644589643 0.15404211223} O25 51 0.0 1 8 {} {0.927944752282 0.06355410357 0.15404211223} O26 52 0.0 1 8 {} {0.427944752282 0.56355410357 0.506727118539} O27 53 0.0 1 8 {} {0.927944752282 0.43644589643 0.506727118539} O28 54 0.0 1 8 {} {0.392763772934 0.847143996364 0.260100740189} O29 55 0.0 1 8 {} {0.892763772934 0.152856003636 0.260100740189} O30 56 0.0 1 8 {} {0.392763772934 0.652856003636 0.400668490583} O31 57 0.0 1 8 {} {0.892763772934 0.347143996364 0.400668490583} O32 58 0.0 1 8 {} {0.545531558656 0.762705770458 0.208264233235} O33 59 0.0 1 8 {} {0.045531558656 0.237294229542 0.208264233235} O34 60 0.0 1 8 {} {0.545531558656 0.737294229542 0.452504997537} O35 61 0.0 1 8 {} {0.045531558656 0.262705770458 0.452504997537} O36 62 0.0 1 8 {} {0.417001824247 0.556808422487 0.228637314524} O37 63 0.0 1 8 {} {0.917001824247 0.443191577513 0.228637314524} O38 64 0.0 1 8 {} {0.417001824247 0.943191577513 0.432131916245} O39 65 0.0 1 8 {} {0.917001824247 0.056808422487 0.432131916245} O40 66 0.0 1 1 {} {0.593914430399 0.667070634294 0.327587359692} H1 67 0.0 1 1 {} {0.093914430399 0.332929365706 0.327587359692} H2 68 0.0 1 1 {} {0.593914430399 0.832929365706 0.33318187108} H3 69 0.0 1 1 {} {0.093914430399 0.167070634294 0.33318187108} H4 70 0.0 1 1 {} {0.420565159504 0.33282902126 0.329784680758} H5 71 0.0 1 1 {} {0.920565159504 0.66717097874 0.329784680758} H6 72 0.0 1 1 {} {0.420565159504 0.16717097874 0.330984550011} H7 73 0.0 1 1 {} {0.920565159504 0.83282902126 0.330984550011} H8 74 0.0 1 1 {} {0.731579307743 0.552474115151 0.257769935945} H9 75 0.0 1 1 {} {0.231579307743 0.447525884849 0.257769935945} H10 76 0.0 1 1 {} {0.731579307743 0.947525884849 0.402999294823} H11 77 0.0 1 1 {} {0.231579307743 0.052474115151 0.402999294823} H12 78 0.0 1 1 {} {0.253158993896 0.534079294421 0.307604828583} H13 79 0.0 1 1 {} {0.753158993896 0.465920705579 0.307604828583} H14 80 0.0 1 1 {} {0.253158993896 0.965920705579 0.353164402186} H15 81 0.0 1 1 {} {0.753158993896 0.034079294421 0.353164402186} H16 82 0.0 1 1 {} {0.732445724506 0.594381695276 0.422899561902} H17 83 0.0 1 1 {} {0.232445724506 0.405618304724 0.422899561902} H18 84 0.0 1 1 {} {0.732445724506 0.905618304724 0.237869668867} H19 85 0.0 1 1 {} {0.232445724506 0.094381695276 0.237869668867} H20 86 0.0 1 1 {} {0.319365225608 0.328263054434 0.420226400599} H21 87 0.0 1 1 {} {0.819365225608 0.671736945566 0.420226400599} H22 88 0.0 1 1 {} {0.319365225608 0.171736945566 0.24054283017} H23 89 0.0 1 1 {} {0.819365225608 0.828263054434 0.24054283017} H24 90 0.0 1 1 {} {0.996323753102 0.173523252182 0.55930810632} H29 91 0.0 1 1 {} {0.496323753102 0.826476747818 0.55930810632} H30 92 0.0 1 1 {} {0.996323753102 0.326476747818 0.101461124448} H31 93 0.0 1 1 {} {0.496323753102 0.673523252182 0.101461124448} H32 94 0.0 1 1 {} {0.410016130113 0.594642755782 0.100304642393} H33 95 0.0 1 1 {} {0.910016130113 0.405357244218 0.100304642393} H34 96 0.0 1 1 {} {0.410016130113 0.905357244218 0.560464588376} H35 97 0.0 1 1 {} {0.910016130113 0.094642755782 0.560464588376} H36 98 0.0 1 1 {} {0.758890294563 0.347834172992 0.176664403037} H41 99 0.0 1 1 {} {0.258890294563 0.652165827008 0.176664403037} H42 100 0.0 1 1 {} {0.758890294563 0.152165827008 0.484104827732} H43 101 0.0 1 1 {} {0.258890294563 0.847834172992 0.484104827732} H44 102 0.0 1 1 {} {0.259347189575 0.682475025416 0.48897110238} H45 103 0.0 1 1 {} {0.759347189575 0.317524974584 0.48897110238} H46 104 0.0 1 1 {} {0.259347189575 0.817524974584 0.171798128389} H47 105 0.0 1 1 {} {0.759347189575 0.182475025416 0.171798128389} H48 106 0.0 1 1 {} {0.405524557981 0.554554378293 0.541849753329} H49 107 0.0 1 1 {} {0.905524557981 0.445445621707 0.541849753329} H50 108 0.0 1 1 {} {0.405524557981 0.945445621707 0.118919477443} H51 109 0.0 1 1 {} {0.905524557981 0.054554378293 0.118919477443} H52 110 0.0 1 1 {} {0.426109016104 0.468407314854 0.492104007407} H57 111 0.0 1 1 {} {0.926109016104 0.531592685146 0.492104007407} H58 112 0.0 1 1 {} {0.426109016104 0.031592685146 0.168665223361} H59 113 0.0 1 1 {} {0.926109016104 0.968407314854 0.168665223361} H60 114 0.0 1 1 {} {0.344290952786 0.679012515174 0.379665807745} H61 115 0.0 1 1 {} {0.844290952786 0.320987484826 0.379665807745} H62 116 0.0 1 1 {} {0.344290952786 0.820987484826 0.281103423023} H63 117 0.0 1 1 {} {0.844290952786 0.179012515174 0.281103423023} H64 118 0.0 1 1 {} {0.432431379309 0.603747381358 0.378172568445} H65 119 0.0 1 1 {} {0.932431379309 0.396252618642 0.378172568445} H66 120 0.0 1 1 {} {0.432431379309 0.896252618642 0.282596662324} H67 121 0.0 1 1 {} {0.932431379309 0.103747381358 0.282596662324} H68 122 0.0 1 1 {} {0.578961579098 0.654754974652 0.461879470013} H69 123 0.0 1 1 {} {0.078961579098 0.345245025348 0.461879470013} H70 124 0.0 1 1 {} {0.578961579098 0.845245025348 0.198889760755} H71 125 0.0 1 1 {} {0.078961579098 0.154754974652 0.198889760755} H72 126 0.0 1 1 {} {0.582153053087 0.680602873531 0.204857979253} H73 127 0.0 1 1 {} {0.082153053087 0.319397126469 0.204857979253} H74 128 0.0 1 1 {} {0.582153053087 0.819397126469 0.455911251518} H75 129 0.0 1 1 {} {0.082153053087 0.180602873531 0.455911251518} H76 130 0.0 1 1 {} {0.443295241198 0.542296757662 0.262430724201} H77 131 0.0 1 1 {} {0.943295241198 0.457703242338 0.262430724201} H78 132 0.0 1 1 {} {0.443295241198 0.957703242338 0.398338506568} H79 133 0.0 1 1 {} {0.943295241198 0.042296757662 0.398338506568} H80 134 0.0 1 1 {} {0.411921377454 0.463235220982 0.212908356842} H81 135 0.0 1 1 {} {0.911921377454 0.536764779018 0.212908356842} H82 136 0.0 1 1 {} {0.411921377454 0.036764779018 0.447860873926} H83 137 0.0 1 1 {} {0.911921377454 0.963235220982 0.447860873926} H84 138 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} {16.119 9.551 26 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{16.119 0 0} {0 9.551 0} {0 0 26}} {{0.0620385880017 0 0} {0 0.104701078421 0} {0 0 0.0384615384615}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 55 9 0 0 68 31 0 0 29 5 0 0 73 33 0 0 27 3 0 0 87 41 0 0 20 4 0 0 65 11 0 0 44 10 0 0 72 32 0 0 136 64 0 0 117 55 0 0 135 63 0 0 69 30 0 0 122 60 0 0 102 48 0 0 53 11 0 0 130 62 0 0 13 4 0 0 19 1 0 0 15 3 0 0 23 1 0 0 109 51 0 0 5 3 0 0 99 46 0 0 78 34 0 0 66 31 0 0 95 43 0 0 113 51 0 0 101 48 0 0 17 5 0 0 29 3 0 0 18 0 0 0 123 61 0 0 97 45 0 0 114 56 0 0 80 36 0 0 106 52 0 0 126 58 0 0 70 32 0 0 51 9 0 0 84 39 0 0 39 7 0 0 46 8 0 0 111 53 0 0 121 55 0 0 12 5 0 0 127 59 0 0 30 6 0 0 81 37 0 0 129 61 0 0 34 6 0 0 56 10 0 0 132 64 0 0 131 63 0 0 40 6 0 0 83 40 0 0 54 8 0 0 104 46 0 0 42 8 0 0 75 34 0 0 18 2 0 0 45 11 0 0 16 4 0 0 118 56 0 0 4 2 0 0 92 43 0 0 76 37 0 0 62 8 0 0 28 4 0 0 12 3 0 0 125 59 0 0 22 3 0 0 105 47 0 0 79 35 0 0 86 40 0 0 38 6 0 0 115 57 0 0 26 4 0 0 58 8 0 0 50 8 0 0 59 9 0 0 71 33 0 0 31 7 0 0 52 10 0 0 96 44 0 0 107 53 0 0 47 9 0 0 36 6 0 0 35 7 0 0 14 0 0 0 14 2 0 0 57 11 0 0 110 52 0 0 41 7 0 0 43 9 0 0 98 47 0 0 119 57 0 0 67 30 0 0 19 3 0 0 88 38 0 0 13 2 0 0 133 65 0 0 63 9 0 0 23 2 0 0 90 45 0 0 21 5 0 0 134 62 0 0 103 49 0 0 124 58 0 0 27 5 0 0 94 42 0 0 128 60 0 0 48 10 0 0 37 7 0 0 85 38 0 0 32 6 0 0 93 42 0 0 26 2 0 0 61 11 0 0 137 65 0 0 64 10 0 0 77 36 0 0 120 54 0 0 89 39 0 0 28 2 0 0 100 49 0 0 24 5 0 0 82 41 0 0 112 50 0 0 116 54 0 0 60 10 0 0 15 1 0 0 74 35 0 0 49 11 0 0 108 50 0 0 33 7 0 0 22 0 0 0 91 44 0 0 25 4 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 9 55 {0 0 0} 0 1 31 68 {0 0 0} 0 2 29 5 {0 0 0} 0 3 73 33 {0 0 0} 0 4 3 27 {0 0 0} 0 5 87 41 {0 0 0} 0 6 4 20 {0 1 0} 0 7 11 65 {0 0 0} 0 8 10 44 {0 0 0} 0 9 32 72 {0 0 0} 0 10 136 64 {0 -1 0} 0 11 117 55 {0 0 0} 0 12 63 135 {0 0 0} 0 13 69 30 {0 0 0} 0 14 60 122 {0 0 0} 0 15 48 102 {0 0 0} 0 16 53 11 {0 0 0} 0 17 130 62 {0 0 0} 0 18 4 13 {0 0 0} 0 19 19 1 {0 0 0} 0 20 15 3 {0 0 0} 0 21 23 1 {0 0 0} 0 22 109 51 {0 0 0} 0 23 5 3 {0 0 0} 0 24 46 99 {0 0 0} 0 25 78 34 {0 0 0} 0 26 31 66 {0 0 0} 0 27 43 95 {0 0 0} 0 28 51 113 {0 -1 0} 0 29 48 101 {0 0 0} 0 30 5 17 {0 0 0} 0 31 29 3 {0 0 0} 0 32 0 18 {0 0 0} 0 33 123 61 {0 0 0} 0 34 45 97 {0 0 0} 0 35 114 56 {0 0 0} 0 36 36 80 {0 -1 0} 0 37 52 106 {0 0 0} 0 38 126 58 {0 0 0} 0 39 32 70 {0 0 0} 0 40 9 51 {0 0 0} 0 41 39 84 {0 0 0} 0 42 39 7 {0 0 0} 0 43 8 46 {0 0 0} 0 44 53 111 {0 0 0} 0 45 121 55 {0 0 0} 0 46 12 5 {0 0 0} 0 47 59 127 {0 0 0} 0 48 30 6 {0 0 0} 0 49 81 37 {0 -1 0} 0 50 61 129 {0 0 0} 0 51 34 6 {0 0 0} 0 52 10 56 {0 0 0} 0 53 64 132 {0 0 0} 0 54 63 131 {0 0 0} 0 55 6 40 {0 0 0} 0 56 83 40 {0 0 0} 0 57 54 8 {0 0 0} 0 58 104 46 {0 0 0} 0 59 42 8 {0 0 0} 0 60 75 34 {0 0 0} 0 61 2 18 {0 0 0} 0 62 11 45 {0 0 0} 0 63 16 4 {0 0 0} 0 64 118 56 {0 0 0} 0 65 2 4 {0 0 0} 0 66 43 92 {0 0 0} 0 67 37 76 {0 0 0} 0 68 8 62 {0 0 0} 0 69 4 28 {0 0 0} 0 70 12 3 {0 0 0} 0 71 59 125 {0 0 0} 0 72 3 22 {0 0 0} 0 73 47 105 {0 0 0} 0 74 79 35 {0 0 0} 0 75 40 86 {0 0 0} 0 76 6 38 {0 0 0} 0 77 115 57 {0 0 0} 0 78 4 26 {0 0 0} 0 79 58 8 {0 0 0} 0 80 50 8 {0 0 0} 0 81 9 59 {1 0 0} 0 82 33 71 {0 0 0} 0 83 31 7 {0 0 0} 0 84 10 52 {0 0 0} 0 85 96 44 {0 0 0} 0 86 107 53 {0 0 0} 0 87 9 47 {0 0 0} 0 88 6 36 {0 0 0} 0 89 35 7 {0 0 0} 0 90 14 0 {0 1 0} 0 91 2 14 {0 0 0} 0 92 11 57 {0 0 0} 0 93 110 52 {0 0 0} 0 94 7 41 {0 0 0} 0 95 43 9 {0 0 0} 0 96 98 47 {0 0 0} 0 97 57 119 {0 0 0} 0 98 67 30 {0 0 0} 0 99 3 19 {0 0 0} 0 100 88 38 {0 0 0} 0 101 2 13 {0 0 0} 0 102 133 65 {0 0 0} 0 103 9 63 {0 0 0} 0 104 23 2 {1 0 0} 0 105 45 90 {0 0 0} 0 106 21 5 {0 1 0} 0 107 62 134 {0 0 0} 0 108 49 103 {0 0 0} 0 109 124 58 {0 0 0} 0 110 5 27 {0 0 0} 0 111 42 94 {0 0 0} 0 112 128 60 {0 0 0} 0 113 10 48 {0 0 0} 0 114 7 37 {0 0 0} 0 115 85 38 {0 0 0} 0 116 6 32 {0 0 0} 0 117 93 42 {0 0 0} 0 118 26 2 {0 0 0} 0 119 61 11 {-1 0 0} 0 120 65 137 {0 -1 0} 0 121 64 10 {0 0 0} 0 122 77 36 {0 0 0} 0 123 54 120 {0 0 0} 0 124 89 39 {0 0 0} 0 125 2 28 {0 0 0} 0 126 49 100 {0 0 0} 0 127 5 24 {0 0 0} 0 128 41 82 {0 0 0} 0 129 50 112 {0 1 0} 0 130 116 54 {0 0 0} 0 131 60 10 {0 0 0} 0 132 1 15 {0 1 0} 0 133 35 74 {0 0 0} 0 134 11 49 {0 0 0} 0 135 108 50 {0 0 0} 0 136 7 33 {0 0 0} 0 137 0 22 {0 0 0} 0 138 44 91 {0 0 0} 0 139 25 4 {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