#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 {} {0.254161042514 0.233211382387 0.155358709737} K1 1 0.0 1 19 {} {0.754161042514 0.766788617613 0.155358709737} K2 2 0.0 1 19 {} {0.0798754412339 0.732669979311 0.248693862208} K5 3 0.0 1 19 {} {0.579875441234 0.267330020689 0.248693862208} K6 4 0.0 1 19 {} {0.0874645316365 0.757103456804 0.412754631629} K7 5 0.0 1 19 {} {0.587464531637 0.242896543196 0.412754631629} K8 6 0.0 1 12 {} {0.249300241914 0.246912635604 0.326768131296} Mg1 7 0.0 1 12 {} {0.749300241914 0.753087364396 0.326768131296} Mg2 8 0.0 1 12 {} {0.423281481078 0.76050795941 0.19913182723} Mg3 9 0.0 1 12 {} {0.923281481078 0.23949204059 0.19913182723} Mg4 10 0.0 1 12 {} {0.421514613263 0.759393041947 0.465491924247} Mg5 11 0.0 1 12 {} {0.921514613263 0.240606958053 0.465491924247} Mg6 12 0.0 1 17 {} {0.739393563475 0.24856020941 0.323803020648} Cl1 13 0.0 1 17 {} {0.239393563475 0.75143979059 0.323803020648} Cl2 14 0.0 1 17 {} {0.153708470021 0.964131967466 0.176349331586} Cl3 15 0.0 1 17 {} {0.653708470021 0.0358680325338 0.176349331586} Cl4 16 0.0 1 17 {} {0.176678237636 0.52929683619 0.47265032591} Cl5 17 0.0 1 17 {} {0.676678237636 0.47070316381 0.47265032591} Cl6 18 0.0 1 17 {} {0.166352038028 0.501620982861 0.180166876969} Cl7 19 0.0 1 17 {} {0.666352038028 0.498379017139 0.180166876969} Cl8 20 0.0 1 17 {} {0.154061903355 0.0189885318328 0.472190406596} Cl9 21 0.0 1 17 {} {0.654061903355 0.981011468167 0.472190406596} Cl10 22 0.0 1 17 {} {0.433547645433 0.298356851533 0.169641508804} Cl11 23 0.0 1 17 {} {0.933547645433 0.701643148467 0.169641508804} Cl12 24 0.0 1 17 {} {0.413246868584 0.256553743036 0.462134448142} Cl13 25 0.0 1 17 {} {0.913246868584 0.743446256964 0.462134448142} Cl14 26 0.0 1 17 {} {0.0155113617595 0.9787560423 0.325750747861} Cl15 27 0.0 1 17 {} {0.515511361759 0.0212439577003 0.325750747861} Cl16 28 0.0 1 17 {} {0.0126920266469 0.52108080396 0.333548787969} Cl17 29 0.0 1 17 {} {0.512692026647 0.47891919604 0.333548787969} Cl18 30 0.0 1 8 {} {0.117284699045 0.251295805211 0.317835869758} O1 31 0.0 1 8 {} {0.617284699045 0.748704194789 0.317835869758} O2 32 0.0 1 8 {} {0.377470565674 0.242601105396 0.318730094857} O3 33 0.0 1 8 {} {0.877470565674 0.757398894604 0.318730094857} O4 34 0.0 1 8 {} {0.244706212116 0.432214566594 0.286329906115} O5 35 0.0 1 8 {} {0.744706212116 0.567785433406 0.286329906115} O6 36 0.0 1 8 {} {0.237721130829 0.0636324548793 0.366517803835} O7 37 0.0 1 8 {} {0.737721130829 0.936367545121 0.366517803835} O8 38 0.0 1 8 {} {0.257355185691 0.119427780167 0.25797983873} O9 39 0.0 1 8 {} {0.757355185691 0.880572219833 0.25797983873} O10 40 0.0 1 8 {} {0.266765526179 0.353428359626 0.393245703256} O11 41 0.0 1 8 {} {0.766765526179 0.646571640374 0.393245703256} O12 42 0.0 1 8 {} {0.482676795582 0.635384308338 0.141551728549} O13 43 0.0 1 8 {} {0.982676795582 0.364615691662 0.141551728549} O14 44 0.0 1 8 {} {0.469023635051 0.885987809518 0.52714635446} O15 45 0.0 1 8 {} {0.969023635051 0.114012190482 0.52714635446} O16 46 0.0 1 8 {} {0.304816016906 0.73564265213 0.16977356965} O21 47 0.0 1 8 {} {0.804816016906 0.26435734787 0.16977356965} O22 48 0.0 1 8 {} {0.297818141966 0.783177823428 0.487656122321} O23 49 0.0 1 8 {} {0.797818141966 0.216822176572 0.487656122321} O24 50 0.0 1 8 {} {0.434693457797 0.948557926599 0.153875409856} O25 51 0.0 1 8 {} {0.934693457797 0.0514420734012 0.153875409856} O26 52 0.0 1 8 {} {0.411885434931 0.567506969892 0.504819323786} O27 53 0.0 1 8 {} {0.911885434931 0.432493030108 0.504819323786} O28 54 0.0 1 8 {} {0.377101922677 0.887929235243 0.259148878794} O29 55 0.0 1 8 {} {0.877101922677 0.112070764757 0.259148878794} O30 56 0.0 1 8 {} {0.390851835105 0.668179628624 0.396436078103} O31 57 0.0 1 8 {} {0.890851835105 0.331820371376 0.396436078103} O32 58 0.0 1 8 {} {0.544666451083 0.797070504451 0.222383351105} O33 59 0.0 1 8 {} {0.0446664510835 0.202929495549 0.222383351105} O34 60 0.0 1 8 {} {0.546765434156 0.71876073908 0.448732602714} O35 61 0.0 1 8 {} {0.0467654341559 0.28123926092 0.448732602714} O36 62 0.0 1 8 {} {0.410990237276 0.575596826885 0.239675865199} O37 63 0.0 1 8 {} {0.910990237276 0.424403173115 0.239675865199} O38 64 0.0 1 8 {} {0.415458252723 0.948025930106 0.425871376746} O39 65 0.0 1 8 {} {0.915458252723 0.0519740698945 0.425871376746} O40 66 0.0 1 1 {} {0.588041627726 0.662081161857 0.328913646612} H1 67 0.0 1 1 {} {0.0880416277258 0.337918838143 0.328913646612} H2 68 0.0 1 1 {} {0.587880124548 0.828983510986 0.333581393336} H3 69 0.0 1 1 {} {0.0878801245479 0.171016489014 0.333581393336} H4 70 0.0 1 1 {} {0.409146409846 0.327487894872 0.327485384008} H5 71 0.0 1 1 {} {0.909146409846 0.672512105128 0.327485384008} H6 72 0.0 1 1 {} {0.414760202669 0.164224171072 0.327557485892} H7 73 0.0 1 1 {} {0.914760202669 0.835775828928 0.327557485892} H8 74 0.0 1 1 {} {0.719210718006 0.549723963547 0.252262431439} H9 75 0.0 1 1 {} {0.219210718006 0.450276036453 0.252262431439} H10 76 0.0 1 1 {} {0.716774735965 0.941861100871 0.402522648309} H11 77 0.0 1 1 {} {0.216774735965 0.0581388991294 0.402522648309} H12 78 0.0 1 1 {} {0.250478713846 0.524528365166 0.302776378772} H13 79 0.0 1 1 {} {0.750478713846 0.475471634834 0.302776378772} H14 80 0.0 1 1 {} {0.238413875597 0.96721001553 0.353204001621} H15 81 0.0 1 1 {} {0.738413875597 0.0327899844702 0.353204001621} H16 82 0.0 1 1 {} {0.732441708058 0.586529320664 0.416463058337} H17 83 0.0 1 1 {} {0.232441708058 0.413470679336 0.416463058337} H18 84 0.0 1 1 {} {0.714068602517 0.93989486658 0.241833609354} H19 85 0.0 1 1 {} {0.214068602517 0.06010513342 0.241833609354} H20 86 0.0 1 1 {} {0.313188381965 0.319493794382 0.415304307618} H21 87 0.0 1 1 {} {0.813188381965 0.680506205618 0.415304307618} H22 88 0.0 1 1 {} {0.306869832853 0.0587683454227 0.257990090287} H23 89 0.0 1 1 {} {0.806869832853 0.941231654577 0.257990090287} H24 90 0.0 1 1 {} {0.0260766814418 0.0848987434012 0.518819526957} H29 91 0.0 1 1 {} {0.526076681442 0.915101256599 0.518819526957} H30 92 0.0 1 1 {} {0.03805776449 0.38986168288 0.154877341604} H31 93 0.0 1 1 {} {0.53805776449 0.61013831712 0.154877341604} H32 94 0.0 1 1 {} {0.457421948212 0.543750795426 0.134607060222} H33 95 0.0 1 1 {} {0.957421948212 0.456249204574 0.134607060222} H34 96 0.0 1 1 {} {0.439364750482 0.973237406549 0.533498184029} H35 97 0.0 1 1 {} {0.939364750482 0.0267625934511 0.533498184029} H36 98 0.0 1 1 {} {0.768199388488 0.346966368515 0.174057273247} H41 99 0.0 1 1 {} {0.268199388488 0.653033631485 0.174057273247} H42 100 0.0 1 1 {} {0.762300476352 0.1329789241 0.485576628581} H43 101 0.0 1 1 {} {0.262300476352 0.8670210759 0.485576628581} H44 102 0.0 1 1 {} {0.25953830403 0.701896439965 0.48405035273} H45 103 0.0 1 1 {} {0.75953830403 0.298103560035 0.48405035273} H46 104 0.0 1 1 {} {0.266130441773 0.815153632925 0.167134785756} H47 105 0.0 1 1 {} {0.766130441773 0.184846367075 0.167134785756} H48 106 0.0 1 1 {} {0.361242334911 0.558434593931 0.524920901694} H49 107 0.0 1 1 {} {0.861242334911 0.441565406069 0.524920901694} H50 108 0.0 1 1 {} {0.471752758567 0.942006878357 0.124448030597} H51 109 0.0 1 1 {} {0.971752758567 0.0579931216428 0.124448030597} H52 110 0.0 1 1 {} {0.419593325204 0.473476304718 0.489176044609} H57 111 0.0 1 1 {} {0.919593325204 0.526523695282 0.489176044609} H58 112 0.0 1 1 {} {0.439075584999 0.0468869812011 0.165403435754} H59 113 0.0 1 1 {} {0.939075584999 0.953113018799 0.165403435754} H60 114 0.0 1 1 {} {0.339412551126 0.683463312143 0.376961558297} H61 115 0.0 1 1 {} {0.839412551126 0.316536687857 0.376961558297} H62 116 0.0 1 1 {} {0.335468289224 0.838245929253 0.281239631786} H63 117 0.0 1 1 {} {0.835468289224 0.161754070747 0.281239631786} H64 118 0.0 1 1 {} {0.425216685719 0.599558460364 0.377906741426} H65 119 0.0 1 1 {} {0.925216685719 0.400441539636 0.377906741426} H66 120 0.0 1 1 {} {0.421925327946 0.922552380837 0.282403111954} H67 121 0.0 1 1 {} {0.921925327946 0.0774476191629 0.282403111954} H68 122 0.0 1 1 {} {0.578617741975 0.635076613225 0.459449977336} H69 123 0.0 1 1 {} {0.0786177419753 0.364923386775 0.459449977336} H70 124 0.0 1 1 {} {0.573609405018 0.881659015999 0.209558277487} H71 125 0.0 1 1 {} {0.0736094050177 0.118340984001 0.209558277487} H72 126 0.0 1 1 {} {0.570814245446 0.773076546686 0.255820656596} H73 127 0.0 1 1 {} {0.0708142454462 0.226923453314 0.255820656596} H74 128 0.0 1 1 {} {0.585658264123 0.798497810553 0.453657339104} H75 129 0.0 1 1 {} {0.0856582641228 0.201502189447 0.453657339104} H76 130 0.0 1 1 {} {0.441337857004 0.553140588711 0.271879330468} H77 131 0.0 1 1 {} {0.941337857004 0.446859411289 0.271879330468} H78 132 0.0 1 1 {} {0.444846547181 0.957863178637 0.392954208148} H79 133 0.0 1 1 {} {0.944846547181 0.0421368213628 0.392954208148} H80 134 0.0 1 1 {} {0.410720869622 0.486707082424 0.220080741893} H81 135 0.0 1 1 {} {0.910720869622 0.513292917576 0.220080741893} H82 136 0.0 1 1 {} {0.411494531705 0.0446681002653 0.439941595474} H83 137 0.0 1 1 {} {0.911494531705 0.955331899735 0.439941595474} 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