#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 {} {0.251014940769 0.23335294876 0.15714244538} K1 1 0.0 1 19 {} {0.751014940769 0.76664705124 0.15714244538} K2 2 0.0 1 19 {} {0.0772804303533 0.734146488123 0.248868871687} K5 3 0.0 1 19 {} {0.577280430353 0.265853511877 0.248868871687} K6 4 0.0 1 19 {} {0.0880904727198 0.75849626994 0.411668591243} K7 5 0.0 1 19 {} {0.58809047272 0.24150373006 0.411668591243} K8 6 0.0 1 12 {} {0.251509856871 0.246341154194 0.327193265739} Mg1 7 0.0 1 12 {} {0.751509856871 0.753658845806 0.327193265739} Mg2 8 0.0 1 12 {} {0.421812906851 0.756839073042 0.197655436496} Mg3 9 0.0 1 12 {} {0.921812906851 0.243160926958 0.197655436496} Mg4 10 0.0 1 12 {} {0.42162930185 0.759206854176 0.466244341857} Mg5 11 0.0 1 12 {} {0.92162930185 0.240793145824 0.466244341857} Mg6 12 0.0 1 17 {} {0.738863520668 0.246812197816 0.323315375522} Cl1 13 0.0 1 17 {} {0.238863520668 0.753187802184 0.323315375522} Cl2 14 0.0 1 17 {} {0.151645373721 0.963235064655 0.177074497073} Cl3 15 0.0 1 17 {} {0.651645373721 0.0367649353455 0.177074497073} Cl4 16 0.0 1 17 {} {0.176826852023 0.529919143459 0.471207957915} Cl5 17 0.0 1 17 {} {0.676826852023 0.470080856541 0.471207957915} Cl6 18 0.0 1 17 {} {0.164686583498 0.502470023298 0.18258664929} Cl7 19 0.0 1 17 {} {0.664686583498 0.497529976702 0.18258664929} Cl8 20 0.0 1 17 {} {0.153987335714 0.019771628832 0.472877069577} Cl9 21 0.0 1 17 {} {0.653987335714 0.980228371168 0.472877069577} Cl10 22 0.0 1 17 {} {0.431685954988 0.297518650591 0.168314924193} Cl11 23 0.0 1 17 {} {0.931685954988 0.702481349409 0.168314924193} Cl12 24 0.0 1 17 {} {0.415662502011 0.256755635097 0.463255515066} Cl13 25 0.0 1 17 {} {0.915662502011 0.743244364903 0.463255515066} Cl14 26 0.0 1 17 {} {0.0154416472454 0.984519443068 0.325206048594} Cl15 27 0.0 1 17 {} {0.515441647245 0.0154805569318 0.325206048594} Cl16 28 0.0 1 17 {} {0.0125122262224 0.519088329163 0.333045492299} Cl17 29 0.0 1 17 {} {0.512512226222 0.480911670837 0.333045492299} Cl18 30 0.0 1 8 {} {0.119717159875 0.251664100384 0.315989427182} O1 31 0.0 1 8 {} {0.619717159875 0.748335899616 0.315989427182} O2 32 0.0 1 8 {} {0.379718874003 0.240051296487 0.318904962802} O3 33 0.0 1 8 {} {0.879718874003 0.759948703513 0.318904962802} O4 34 0.0 1 8 {} {0.248650479754 0.432336013224 0.287024619786} O5 35 0.0 1 8 {} {0.748650479754 0.567663986776 0.287024619786} O6 36 0.0 1 8 {} {0.240170870429 0.0643679556272 0.368057679965} O7 37 0.0 1 8 {} {0.740170870429 0.935632044373 0.368057679965} O8 38 0.0 1 8 {} {0.25785134454 0.11651128046 0.258944406862} O9 39 0.0 1 8 {} {0.75785134454 0.88348871954 0.258944406862} O10 40 0.0 1 8 {} {0.269323035484 0.352959243218 0.393649657102} O11 41 0.0 1 8 {} {0.769323035484 0.647040756782 0.393649657102} O12 42 0.0 1 8 {} {0.481004264952 0.630048070277 0.140485758387} O13 43 0.0 1 8 {} {0.981004264952 0.369951929723 0.140485758387} O14 44 0.0 1 8 {} {0.468980161771 0.884838277239 0.52785963032} O15 45 0.0 1 8 {} {0.968980161771 0.115161722761 0.52785963032} O16 46 0.0 1 8 {} {0.302734456799 0.733345767134 0.169177619832} O21 47 0.0 1 8 {} {0.802734456799 0.266654232866 0.169177619832} O22 48 0.0 1 8 {} {0.297638564976 0.782727925582 0.488201062456} O23 49 0.0 1 8 {} {0.797638564976 0.217272074418 0.488201062456} O24 50 0.0 1 8 {} {0.432059510931 0.944952383116 0.152038091752} O25 51 0.0 1 8 {} {0.932059510931 0.0550476168837 0.152038091752} O26 52 0.0 1 8 {} {0.413540600869 0.568133192617 0.506131266075} O27 53 0.0 1 8 {} {0.913540600869 0.431866807383 0.506131266075} O28 54 0.0 1 8 {} {0.376057850374 0.885701563766 0.257561834369} O29 55 0.0 1 8 {} {0.876057850374 0.114298436234 0.257561834369} O30 56 0.0 1 8 {} {0.389660386201 0.668025829058 0.397369086903} O31 57 0.0 1 8 {} {0.889660386201 0.331974170942 0.397369086903} O32 58 0.0 1 8 {} {0.542843025899 0.795591557071 0.221017259645} O33 59 0.0 1 8 {} {0.0428430258986 0.204408442929 0.221017259645} O34 60 0.0 1 8 {} {0.546581003702 0.718476389526 0.449062942893} O35 61 0.0 1 8 {} {0.0465810037018 0.281523610474 0.449062942893} O36 62 0.0 1 8 {} {0.409700715289 0.572694291781 0.238814549292} O37 63 0.0 1 8 {} {0.909700715289 0.427305708219 0.238814549292} O38 64 0.0 1 8 {} {0.417208649052 0.947924955028 0.426644185266} O39 65 0.0 1 8 {} {0.917208649052 0.052075044972 0.426644185266} O40 66 0.0 1 1 {} {0.590337401642 0.661516804419 0.326725730116} H1 67 0.0 1 1 {} {0.0903374016418 0.338483195581 0.326725730116} H2 68 0.0 1 1 {} {0.589331163359 0.828064763389 0.33153297225} H3 69 0.0 1 1 {} {0.0893311633587 0.171935236611 0.33153297225} H4 70 0.0 1 1 {} {0.411515868796 0.324437726314 0.328136166186} H5 71 0.0 1 1 {} {0.911515868796 0.675562273686 0.328136166186} H6 72 0.0 1 1 {} {0.416529223423 0.160869241408 0.327542089097} H7 73 0.0 1 1 {} {0.916529223423 0.839130758592 0.327542089097} H8 74 0.0 1 1 {} {0.721499830777 0.547853608414 0.253581797062} H9 75 0.0 1 1 {} {0.221499830777 0.452146391586 0.253581797062} H10 76 0.0 1 1 {} {0.717997541348 0.940591869574 0.403811514031} H11 77 0.0 1 1 {} {0.217997541348 0.0594081304259 0.403811514031} H12 78 0.0 1 1 {} {0.254492977215 0.523685526165 0.30411778297} H13 79 0.0 1 1 {} {0.754492977215 0.476314473835 0.30411778297} H14 80 0.0 1 1 {} {0.240315302113 0.968042949898 0.354647939599} H15 81 0.0 1 1 {} {0.740315302113 0.0319570501017 0.354647939599} H16 82 0.0 1 1 {} {0.734834472887 0.586764740313 0.416700121922} H17 83 0.0 1 1 {} {0.234834472887 0.413235259687 0.416700121922} H18 84 0.0 1 1 {} {0.713045978861 0.941078215681 0.243703446903} H19 85 0.0 1 1 {} {0.213045978861 0.0589217843188 0.243703446903} H20 86 0.0 1 1 {} {0.315430951661 0.318903836556 0.41593163499} H21 87 0.0 1 1 {} {0.815430951661 0.681096163444 0.41593163499} H22 88 0.0 1 1 {} {0.30639238403 0.0535593532497 0.258002249088} H23 89 0.0 1 1 {} {0.80639238403 0.94644064675 0.258002249088} H24 90 0.0 1 1 {} {0.0263614430613 0.0873464573249 0.51973024888} H29 91 0.0 1 1 {} {0.526361443061 0.912653542675 0.51973024888} H30 92 0.0 1 1 {} {0.0360929116074 0.395505499628 0.154224205471} H31 93 0.0 1 1 {} {0.536092911607 0.604494500372 0.154224205471} H32 94 0.0 1 1 {} {0.455249434924 0.538297289434 0.134321105121} H33 95 0.0 1 1 {} {0.955249434924 0.461702710566 0.134321105121} H34 96 0.0 1 1 {} {0.440209205147 0.972896639499 0.534169474114} H35 97 0.0 1 1 {} {0.940209205147 0.0271033605014 0.534169474114} H36 98 0.0 1 1 {} {0.765369153614 0.348037458293 0.174367322236} H41 99 0.0 1 1 {} {0.265369153614 0.651962541707 0.174367322236} H42 100 0.0 1 1 {} {0.762354488356 0.133102579587 0.486433367389} H43 101 0.0 1 1 {} {0.262354488356 0.866897420413 0.486433367389} H44 102 0.0 1 1 {} {0.259259638341 0.701721497542 0.48411126721} H45 103 0.0 1 1 {} {0.759259638341 0.298278502458 0.48411126721} H46 104 0.0 1 1 {} {0.264575348574 0.813632380159 0.16684430636} H47 105 0.0 1 1 {} {0.764575348574 0.186367619841 0.16684430636} H48 106 0.0 1 1 {} {0.363198471219 0.558585037139 0.526512245551} H49 107 0.0 1 1 {} {0.863198471219 0.441414962861 0.526512245551} H50 108 0.0 1 1 {} {0.468571225113 0.939225869209 0.122308775234} H51 109 0.0 1 1 {} {0.968571225113 0.0607741307913 0.122308775234} H52 110 0.0 1 1 {} {0.421427984332 0.474131315097 0.490485246655} H57 111 0.0 1 1 {} {0.921427984332 0.525868684903 0.490485246655} H58 112 0.0 1 1 {} {0.436087330769 0.0429729538235 0.163869287658} H59 113 0.0 1 1 {} {0.936087330769 0.957027046176 0.163869287658} H60 114 0.0 1 1 {} {0.338684091369 0.685397703018 0.377643331476} H61 115 0.0 1 1 {} {0.838684091369 0.314602296982 0.377643331476} H62 116 0.0 1 1 {} {0.334010236957 0.83670772612 0.27960882097} H63 117 0.0 1 1 {} {0.834010236957 0.16329227388 0.27960882097} H64 118 0.0 1 1 {} {0.42428509623 0.601119988746 0.378218840954} H65 119 0.0 1 1 {} {0.92428509623 0.398880011254 0.378218840954} H66 120 0.0 1 1 {} {0.420899724398 0.919593973053 0.280951835919} H67 121 0.0 1 1 {} {0.920899724398 0.0804060269468 0.280951835919} H68 122 0.0 1 1 {} {0.578550027391 0.634467991102 0.459265603107} H69 123 0.0 1 1 {} {0.0785500273908 0.365532008898 0.459265603107} H70 124 0.0 1 1 {} {0.57135764763 0.881272462085 0.208751139818} H71 125 0.0 1 1 {} {0.0713576476297 0.118727537915 0.208751139818} H72 126 0.0 1 1 {} {0.569466248487 0.771159856721 0.254206806017} H73 127 0.0 1 1 {} {0.0694662484866 0.228840143279 0.254206806017} H74 128 0.0 1 1 {} {0.585714235348 0.797941264109 0.453669131311} H75 129 0.0 1 1 {} {0.085714235348 0.202058735891 0.453669131311} H76 130 0.0 1 1 {} {0.440387502324 0.550000337316 0.270903704525} H77 131 0.0 1 1 {} {0.940387502324 0.449999662684 0.270903704525} H78 132 0.0 1 1 {} {0.445495294265 0.956239711679 0.393319816267} H79 133 0.0 1 1 {} {0.945495294265 0.0437602883212 0.393319816267} H80 134 0.0 1 1 {} {0.408926222646 0.484043230338 0.21906459744} H81 135 0.0 1 1 {} {0.908926222646 0.515956769662 0.21906459744} H82 136 0.0 1 1 {} {0.413644521386 0.0448783016382 0.440457093284} H83 137 0.0 1 1 {} {0.913644521386 0.955121698362 0.440457093284} 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 14 0 0 0 18 0 0 0 22 0 0 0 38 0 0 0 15 1 0 0 19 1 0 0 23 1 0 0 39 1 0 0 4 2 0 0 13 2 0 0 14 2 0 0 18 2 0 0 23 2 0 0 26 2 0 0 28 2 0 0 5 3 0 0 12 3 0 0 15 3 0 0 19 3 0 0 22 3 0 0 27 3 0 0 29 3 0 0 16 4 0 0 20 4 0 0 25 4 0 0 28 4 0 0 17 5 0 0 21 5 0 0 24 5 0 0 29 5 0 0 30 6 0 0 32 6 0 0 34 6 0 0 36 6 0 0 38 6 0 0 40 6 0 0 31 7 0 0 33 7 0 0 35 7 0 0 37 7 0 0 39 7 0 0 41 7 0 0 42 8 0 0 46 8 0 0 50 8 0 0 54 8 0 0 58 8 0 0 62 8 0 0 43 9 0 0 47 9 0 0 51 9 0 0 55 9 0 0 59 9 0 0 63 9 0 0 44 10 0 0 48 10 0 0 52 10 0 0 56 10 0 0 60 10 0 0 64 10 0 0 45 11 0 0 49 11 0 0 53 11 0 0 57 11 0 0 61 11 0 0 65 11 0 0 67 30 0 0 69 30 0 0 66 31 0 0 68 31 0 0 70 32 0 0 72 32 0 0 71 33 0 0 73 33 0 0 75 34 0 0 78 34 0 0 74 35 0 0 79 35 0 0 77 36 0 0 80 36 0 0 76 37 0 0 81 37 0 0 85 38 0 0 88 38 0 0 84 39 0 0 89 39 0 0 83 40 0 0 86 40 0 0 82 41 0 0 87 41 0 0 93 42 0 0 94 42 0 0 92 43 0 0 95 43 0 0 91 44 0 0 96 44 0 0 90 45 0 0 97 45 0 0 99 46 0 0 104 46 0 0 98 47 0 0 105 47 0 0 101 48 0 0 102 48 0 0 100 49 0 0 103 49 0 0 108 50 0 0 112 50 0 0 109 51 0 0 113 51 0 0 106 52 0 0 110 52 0 0 107 53 0 0 111 53 0 0 116 54 0 0 120 54 0 0 117 55 0 0 121 55 0 0 114 56 0 0 118 56 0 0 115 57 0 0 119 57 0 0 124 58 0 0 126 58 0 0 125 59 0 0 127 59 0 0 122 60 0 0 128 60 0 0 123 61 0 0 129 61 0 0 130 62 0 0 134 62 0 0 131 63 0 0 135 63 0 0 132 64 0 0 136 64 0 0 133 65 0 0 137 65 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 14 0 {0 1 0} 0 1 18 0 {0 0 0} 0 2 22 0 {0 0 0} 0 3 38 0 {0 0 0} 0 4 1 15 {0 1 0} 0 5 19 1 {0 0 0} 0 6 23 1 {0 0 0} 0 7 39 1 {0 0 0} 0 8 4 2 {0 0 0} 0 9 13 2 {0 0 0} 0 10 14 2 {0 0 0} 0 11 18 2 {0 0 0} 0 12 23 2 {1 0 0} 0 13 26 2 {0 0 0} 0 14 28 2 {0 0 0} 0 15 5 3 {0 0 0} 0 16 12 3 {0 0 0} 0 17 15 3 {0 0 0} 0 18 19 3 {0 0 0} 0 19 22 3 {0 0 0} 0 20 27 3 {0 0 0} 0 21 29 3 {0 0 0} 0 22 16 4 {0 0 0} 0 23 4 20 {0 1 0} 0 24 25 4 {1 0 0} 0 25 28 4 {0 0 0} 0 26 17 5 {0 0 0} 0 27 21 5 {0 1 0} 0 28 24 5 {0 0 0} 0 29 29 5 {0 0 0} 0 30 30 6 {0 0 0} 0 31 32 6 {0 0 0} 0 32 34 6 {0 0 0} 0 33 36 6 {0 0 0} 0 34 38 6 {0 0 0} 0 35 40 6 {0 0 0} 0 36 31 7 {0 0 0} 0 37 33 7 {0 0 0} 0 38 35 7 {0 0 0} 0 39 37 7 {0 0 0} 0 40 39 7 {0 0 0} 0 41 41 7 {0 0 0} 0 42 42 8 {0 0 0} 0 43 46 8 {0 0 0} 0 44 50 8 {0 0 0} 0 45 54 8 {0 0 0} 0 46 58 8 {0 0 0} 0 47 62 8 {0 0 0} 0 48 43 9 {0 0 0} 0 49 47 9 {0 0 0} 0 50 51 9 {0 0 0} 0 51 55 9 {0 0 0} 0 52 9 59 {1 0 0} 0 53 63 9 {0 0 0} 0 54 44 10 {0 0 0} 0 55 48 10 {0 0 0} 0 56 52 10 {0 0 0} 0 57 56 10 {0 0 0} 0 58 60 10 {0 0 0} 0 59 64 10 {0 0 0} 0 60 45 11 {0 0 0} 0 61 49 11 {0 0 0} 0 62 53 11 {0 0 0} 0 63 57 11 {0 0 0} 0 64 11 61 {1 0 0} 0 65 65 11 {0 0 0} 0 66 67 30 {0 0 0} 0 67 69 30 {0 0 0} 0 68 66 31 {0 0 0} 0 69 68 31 {0 0 0} 0 70 70 32 {0 0 0} 0 71 72 32 {0 0 0} 0 72 71 33 {0 0 0} 0 73 73 33 {0 0 0} 0 74 75 34 {0 0 0} 0 75 78 34 {0 0 0} 0 76 74 35 {0 0 0} 0 77 79 35 {0 0 0} 0 78 77 36 {0 0 0} 0 79 80 36 {0 1 0} 0 80 76 37 {0 0 0} 0 81 37 81 {0 1 0} 0 82 85 38 {0 0 0} 0 83 88 38 {0 0 0} 0 84 84 39 {0 0 0} 0 85 89 39 {0 0 0} 0 86 83 40 {0 0 0} 0 87 86 40 {0 0 0} 0 88 82 41 {0 0 0} 0 89 87 41 {0 0 0} 0 90 93 42 {0 0 0} 0 91 94 42 {0 0 0} 0 92 43 92 {1 0 0} 0 93 95 43 {0 0 0} 0 94 91 44 {0 0 0} 0 95 96 44 {0 0 0} 0 96 45 90 {1 0 0} 0 97 97 45 {0 0 0} 0 98 99 46 {0 0 0} 0 99 104 46 {0 0 0} 0 100 98 47 {0 0 0} 0 101 105 47 {0 0 0} 0 102 101 48 {0 0 0} 0 103 102 48 {0 0 0} 0 104 100 49 {0 0 0} 0 105 103 49 {0 0 0} 0 106 108 50 {0 0 0} 0 107 50 112 {0 1 0} 0 108 109 51 {0 0 0} 0 109 113 51 {0 1 0} 0 110 106 52 {0 0 0} 0 111 110 52 {0 0 0} 0 112 107 53 {0 0 0} 0 113 111 53 {0 0 0} 0 114 116 54 {0 0 0} 0 115 120 54 {0 0 0} 0 116 117 55 {0 0 0} 0 117 121 55 {0 0 0} 0 118 114 56 {0 0 0} 0 119 118 56 {0 0 0} 0 120 115 57 {0 0 0} 0 121 119 57 {0 0 0} 0 122 124 58 {0 0 0} 0 123 126 58 {0 0 0} 0 124 125 59 {0 0 0} 0 125 127 59 {0 0 0} 0 126 122 60 {0 0 0} 0 127 128 60 {0 0 0} 0 128 123 61 {0 0 0} 0 129 129 61 {0 0 0} 0 130 130 62 {0 0 0} 0 131 134 62 {0 0 0} 0 132 131 63 {0 0 0} 0 133 135 63 {0 0 0} 0 134 132 64 {0 0 0} 0 135 64 136 {0 1 0} 0 136 133 65 {0 0 0} 0 137 137 65 {0 1 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