#MD System 2.0 @Title Kainite_XRD_1.cif_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 19 {} {0.713175284115 0 0.484662076771} K1 1 0.0 -1 19 {} {0.21317528412 0.5 0.484662076771} K2 2 0.0 -1 16 {} {0.421353626905 0.171077063166 0.464148859277} S1 3 0.0 -1 16 {} {0.421353626905 0.828922936834 0.464148859277} S2 4 0.0 -1 16 {} {0.921353626905 0.671077063166 0.464148859277} S3 5 0.0 -1 16 {} {0.921353626905 0.32892293683 0.464148859277} S4 6 0.0 -1 17 {} {0.343244598726 0.388710208363 0.509398884484} Cl3 7 0.0 -1 17 {} {0.343244598726 0.611289791637 0.509398884484} Cl4 8 0.0 -1 17 {} {0.843244598726 0.888710208363 0.509398884484} Cl5 9 0.0 -1 17 {} {0.843244598726 0.11128979164 0.509398884484} Cl6 10 0.0 -1 8 {} {0.59285533141 0.240357169042 0.489252771782} O1 11 0.0 -1 8 {} {0.59285533141 0.759642830958 0.489252771782} O2 12 0.0 -1 8 {} {0.09285533141 0.740357169042 0.489252771782} O3 13 0.0 -1 8 {} {0.09285533141 0.25964283096 0.489252771782} O4 14 0.0 -1 8 {} {0.589894027745 0.090125885395 0.477711580204} O9 15 0.0 -1 8 {} {0.589894027745 0.909874114605 0.477711580204} O10 16 0.0 -1 8 {} {0.08989402775 0.590125885395 0.477711580204} O11 17 0.0 -1 8 {} {0.08989402775 0.40987411461 0.477711580204} O12 18 0.0 -1 8 {} {0.450096632761 0.183611642019 0.518009392702} O13 19 0.0 -1 8 {} {0.450096632761 0.816388357981 0.518009392702} O14 20 0.0 -1 8 {} {0.950096632761 0.683611642019 0.518009392702} O15 21 0.0 -1 8 {} {0.950096632761 0.31638835798 0.518009392702} O16 22 0.0 -1 8 {} {0.347430722448 0.167740108407 0.465515235601} O17 23 0.0 -1 8 {} {0.347430722448 0.832259891593 0.465515235601} O18 24 0.0 -1 8 {} {0.847430722448 0.667740108407 0.465515235601} O19 25 0.0 -1 8 {} {0.847430722448 0.33225989159 0.465515235601} O20 26 0.0 -1 8 {} {0.484482694612 0 0.536410494932} O21 27 0.0 -1 8 {} {0.984482694612 0.5 0.536410494932} O22 28 0.0 -1 1 {} {0.436170684735 0 0.544179150723} H1 29 0.0 -1 1 {} {0.936170684735 0.5 0.544179150723} H2 30 0.0 -1 1 {} {0.507949165124 0 0.570127097297} H3 31 0.0 -1 1 {} {0.00794916512 0.5 0.570127097297} H4 32 0.0 -1 19 {} {0.789584121738 0 0.242224337966} K7 33 0.0 -1 19 {} {0.28958412174 0.5 0.242224337966} K8 34 0.0 -1 19 {} {0.188038812817 0 0.302437964978} K9 35 0.0 -1 19 {} {0.688038812817 0.5 0.302437964978} K10 36 0.0 -1 19 {} {0.323271179851 0 0.43446389399} K11 37 0.0 -1 19 {} {0.823271179851 0.5 0.43446389399} K12 38 0.0 -1 19 {} {0.313542260388 0.307465176288 0.400302605426} K15 39 0.0 -1 19 {} {0.313542260388 0.692534823712 0.400302605426} K16 40 0.0 -1 19 {} {0.813542260388 0.807465176288 0.400302605426} K17 41 0.0 -1 19 {} {0.813542260388 0.19253482371 0.400302605426} K18 42 0.0 -1 19 {} {0.664080674166 0.307465176288 0.144359697504} K19 43 0.0 -1 19 {} {0.664080674166 0.692534823712 0.144359697504} K20 44 0.0 -1 19 {} {0.16408067417 0.807465176288 0.144359697504} K21 45 0.0 -1 19 {} {0.16408067417 0.19253482371 0.144359697504} K22 46 0.0 -1 12 {} {0.988811467277 0 0.272331151468} Mg5 47 0.0 -1 12 {} {0.48881146728 0.5 0.272331151468} Mg6 48 0.0 -1 12 {} {0.518223231983 0 0.459562985374} Mg7 49 0.0 -1 12 {} {0.01822323198 0.5 0.459562985374} Mg8 50 0.0 -1 12 {} {0.738811467277 0.25 0.272331151468} Mg9 51 0.0 -1 12 {} {0.738811467277 0.75 0.272331151468} Mg10 52 0.0 -1 12 {} {0.23881146728 0.75 0.272331151468} Mg11 53 0.0 -1 12 {} {0.23881146728 0.25 0.272331151468} Mg12 54 0.0 -1 12 {} {0.472254043295 0.250200563722 0.177389939094} Mg13 55 0.0 -1 12 {} {0.472254043295 0.749799436278 0.177389939094} Mg14 56 0.0 -1 12 {} {0.972254043295 0.750200563722 0.177389939094} Mg15 57 0.0 -1 12 {} {0.972254043295 0.24979943628 0.177389939094} Mg16 58 0.0 -1 12 {} {0.505368891259 0.250200563722 0.367272363843} Mg17 59 0.0 -1 12 {} {0.505368891259 0.749799436278 0.367272363843} Mg18 60 0.0 -1 12 {} {0.00536889126 0.750200563722 0.367272363843} Mg19 61 0.0 -1 12 {} {0.00536889126 0.24979943628 0.367272363843} Mg20 62 0.0 -1 16 {} {0.393702561764 0.328855138263 0.279075698205} S5 63 0.0 -1 16 {} {0.393702561764 0.671144861737 0.279075698205} S6 64 0.0 -1 16 {} {0.893702561764 0.828855138263 0.279075698205} S7 65 0.0 -1 16 {} {0.893702561764 0.17114486174 0.279075698205} S8 66 0.0 -1 16 {} {0.58392037279 0.328855138263 0.265586604732} S9 67 0.0 -1 16 {} {0.58392037279 0.671144861737 0.265586604732} S10 68 0.0 -1 16 {} {0.08392037279 0.828855138263 0.265586604732} S11 69 0.0 -1 16 {} {0.08392037279 0.17114486174 0.265586604732} S12 70 0.0 -1 16 {} {0.615092837061 0.171077063166 0.454977111484} S13 71 0.0 -1 16 {} {0.615092837061 0.828922936834 0.454977111484} S14 72 0.0 -1 16 {} {0.11509283706 0.671077063166 0.454977111484} S15 73 0.0 -1 16 {} {0.11509283706 0.32892293683 0.454977111484} S16 74 0.0 -1 17 {} {0.267207548928 0 0.187413205971} Cl7 75 0.0 -1 17 {} {0.767207548928 0.5 0.187413205971} Cl8 76 0.0 -1 17 {} {0.710415385626 0 0.357249096973} Cl9 77 0.0 -1 17 {} {0.21041538563 0.5 0.357249096973} Cl10 78 0.0 -1 17 {} {0.353186793862 0 0.313511402229} Cl11 79 0.0 -1 17 {} {0.853186793862 0.5 0.313511402229} Cl12 80 0.0 -1 17 {} {0.624436140692 0 0.231150900708} Cl13 81 0.0 -1 17 {} {0.12443614069 0.5 0.231150900708} Cl14 82 0.0 -1 17 {} {0.69320186524 0.388710208363 0.409727086277} Cl19 83 0.0 -1 17 {} {0.69320186524 0.611289791637 0.409727086277} Cl20 84 0.0 -1 17 {} {0.19320186524 0.888710208363 0.409727086277} Cl21 85 0.0 -1 17 {} {0.19320186524 0.11128979164 0.409727086277} Cl22 86 0.0 -1 8 {} {0.443591132556 0.240357169042 0.429873198979} O39 87 0.0 -1 8 {} {0.443591132556 0.759642830958 0.429873198979} O40 88 0.0 -1 8 {} {0.943591132556 0.740357169042 0.429873198979} O41 89 0.0 -1 8 {} {0.943591132556 0.25964283096 0.429873198979} O42 90 0.0 -1 8 {} {0.413194732994 0.259698547683 0.244075595869} O47 91 0.0 -1 8 {} {0.413194732994 0.740301452317 0.244075595869} O48 92 0.0 -1 8 {} {0.913194732994 0.759698547683 0.244075595869} O49 93 0.0 -1 8 {} {0.913194732994 0.24030145232 0.244075595869} O50 94 0.0 -1 8 {} {0.56442820156 0.259698547683 0.300586707075} O51 95 0.0 -1 8 {} {0.56442820156 0.740301452317 0.300586707075} O52 96 0.0 -1 8 {} {0.06442820156 0.759698547683 0.300586707075} O53 97 0.0 -1 8 {} {0.06442820156 0.24030145232 0.300586707075} O54 98 0.0 -1 8 {} {0.424491449702 0.317473705306 0.331641248026} O55 99 0.0 -1 8 {} {0.424491449702 0.682526294694 0.331641248026} O56 100 0.0 -1 8 {} {0.924491449702 0.817473705306 0.331641248026} O57 101 0.0 -1 8 {} {0.924491449702 0.18252629469 0.331641248026} O58 102 0.0 -1 8 {} {0.553131484852 0.317473705306 0.213021054904} O59 103 0.0 -1 8 {} {0.553131484852 0.682526294694 0.213021054904} O60 104 0.0 -1 8 {} {0.05313148485 0.817473705306 0.213021054904} O61 105 0.0 -1 8 {} {0.05313148485 0.18252629469 0.213021054904} O62 106 0.0 -1 8 {} {0.415377100073 0.410532353906 0.255702990153} O63 107 0.0 -1 8 {} {0.415377100073 0.589467646094 0.255702990153} O64 108 0.0 -1 8 {} {0.915377100073 0.910532353906 0.255702990153} O65 109 0.0 -1 8 {} {0.915377100073 0.08946764609 0.255702990153} O66 110 0.0 -1 8 {} {0.562245834481 0.410532353906 0.288959312777} O67 111 0.0 -1 8 {} {0.562245834481 0.589467646094 0.288959312777} O68 112 0.0 -1 8 {} {0.06224583448 0.910532353906 0.288959312777} O69 113 0.0 -1 8 {} {0.06224583448 0.08946764609 0.288959312777} O70 114 0.0 -1 8 {} {0.446552436221 0.090125885395 0.441414390557} O71 115 0.0 -1 8 {} {0.446552436221 0.909874114605 0.441414390557} O72 116 0.0 -1 8 {} {0.946552436221 0.590125885395 0.441414390557} O73 117 0.0 -1 8 {} {0.946552436221 0.40987411461 0.441414390557} O74 118 0.0 -1 8 {} {0.586349831205 0.183611642019 0.401116578052} O83 119 0.0 -1 8 {} {0.586349831205 0.816388357981 0.401116578052} O84 120 0.0 -1 8 {} {0.0863498312 0.683611642019 0.401116578052} O85 121 0.0 -1 8 {} {0.0863498312 0.31638835798 0.401116578052} O86 122 0.0 -1 8 {} {0.319029748693 0.333272601808 0.283558857998} O87 123 0.0 -1 8 {} {0.319029748693 0.666727398192 0.283558857998} O88 124 0.0 -1 8 {} {0.819029748693 0.833272601808 0.283558857998} O89 125 0.0 -1 8 {} {0.819029748693 0.16672739819 0.283558857998} O90 126 0.0 -1 8 {} {0.658593185861 0.333272601808 0.261103444939} O91 127 0.0 -1 8 {} {0.658593185861 0.666727398192 0.261103444939} O92 128 0.0 -1 8 {} {0.15859318586 0.833272601808 0.261103444939} O93 129 0.0 -1 8 {} {0.15859318586 0.16672739819 0.261103444939} O94 130 0.0 -1 8 {} {0.689015741518 0.167740108407 0.45361073516} O95 131 0.0 -1 8 {} {0.689015741518 0.832259891593 0.45361073516} O96 132 0.0 -1 8 {} {0.18901574152 0.667740108407 0.45361073516} O97 133 0.0 -1 8 {} {0.18901574152 0.33225989159 0.45361073516} O98 134 0.0 -1 8 {} {0.4256591652 0 0.161946827108} O99 135 0.0 -1 8 {} {0.9256591652 0.5 0.161946827108} O100 136 0.0 -1 8 {} {0.551963769354 0 0.382715475822} O101 137 0.0 -1 8 {} {0.05196376935 0.5 0.382715475822} O102 138 0.0 -1 8 {} {0.964977765704 0 0.349498395771} O103 139 0.0 -1 8 {} {0.4649777657 0.5 0.349498395771} O104 140 0.0 -1 8 {} {0.0126451688494 0 0.195163907166} O105 141 0.0 -1 8 {} {0.512645168849 0.5 0.195163907166} O106 142 0.0 -1 8 {} {0.283779529279 0.171202390551 0.326774469775} O107 143 0.0 -1 8 {} {0.283779529279 0.828797609449 0.326774469775} O108 144 0.0 -1 8 {} {0.783779529279 0.671202390551 0.326774469775} O109 145 0.0 -1 8 {} {0.783779529279 0.32879760945 0.326774469775} O110 146 0.0 -1 8 {} {0.693843405275 0.171202390551 0.217887833169} O111 147 0.0 -1 8 {} {0.693843405275 0.828797609449 0.217887833169} O112 148 0.0 -1 8 {} {0.19384340528 0.671202390551 0.217887833169} O113 149 0.0 -1 8 {} {0.19384340528 0.32879760945 0.217887833169} O114 150 0.0 -1 8 {} {0.435239544338 0.36382930478 0.152038936096} O115 151 0.0 -1 8 {} {0.435239544338 0.63617069522 0.152038936096} O116 152 0.0 -1 8 {} {0.935239544338 0.86382930478 0.152038936096} O117 153 0.0 -1 8 {} {0.935239544338 0.13617069522 0.152038936096} O118 154 0.0 -1 8 {} {0.542383390216 0.36382930478 0.392623366848} O119 155 0.0 -1 8 {} {0.542383390216 0.63617069522 0.392623366848} O120 156 0.0 -1 8 {} {0.04238339022 0.86382930478 0.392623366848} O121 157 0.0 -1 8 {} {0.04238339022 0.13617069522 0.392623366848} O122 158 0.0 -1 8 {} {0.470668720754 0.137808181322 0.336270105852} O123 159 0.0 -1 8 {} {0.470668720754 0.862191818678 0.336270105852} O124 160 0.0 -1 8 {} {0.970668720754 0.637808181322 0.336270105852} O125 161 0.0 -1 8 {} {0.970668720754 0.36219181868 0.336270105852} O126 162 0.0 -1 8 {} {0.5069542138 0.137808181322 0.208392197078} O127 163 0.0 -1 8 {} {0.5069542138 0.862191818678 0.208392197078} O128 164 0.0 -1 8 {} {0.0069542138 0.637808181322 0.208392197078} O129 165 0.0 -1 8 {} {0.0069542138 0.36219181868 0.208392197078} O130 166 0.0 -1 8 {} {0.282424839302 0.186458909232 0.211946907369} O131 167 0.0 -1 8 {} {0.282424839302 0.813541090768 0.211946907369} O132 168 0.0 -1 8 {} {0.782424839302 0.686458909232 0.211946907369} O133 169 0.0 -1 8 {} {0.782424839302 0.31354109077 0.211946907369} O134 170 0.0 -1 8 {} {0.695198095252 0.186458909232 0.332715395575} O135 171 0.0 -1 8 {} {0.695198095252 0.813541090768 0.332715395575} O136 172 0.0 -1 8 {} {0.19519809525 0.686458909232 0.332715395575} O137 173 0.0 -1 8 {} {0.19519809525 0.31354109077 0.332715395575} O138 174 0.0 -1 8 {} {0.851764326202 0 0.399883022515} O139 175 0.0 -1 8 {} {0.3517643262 0.5 0.399883022515} O140 176 0.0 -1 1 {} {0.377347155324 0 0.169715482899} H37 177 0.0 -1 1 {} {0.877347155324 0.5 0.169715482899} H38 178 0.0 -1 1 {} {0.600275779231 0 0.374946820031} H39 179 0.0 -1 1 {} {0.10027577923 0.5 0.374946820031} H40 180 0.0 -1 1 {} {0.449125635713 0 0.195663429479} H41 181 0.0 -1 1 {} {0.949125635713 0.5 0.195663429479} H42 182 0.0 -1 1 {} {0.528497298842 0 0.348998873464} H43 183 0.0 -1 1 {} {0.02849729884 0.5 0.348998873464} H44 184 0.0 -1 1 {} {0.919240744996 0 0.365250053003} H45 185 0.0 -1 1 {} {0.419240745 0.5 0.365250053003} H46 186 0.0 -1 1 {} {0.0583821895576 0 0.179412249941} H47 187 0.0 -1 1 {} {0.558382189558 0.5 0.179412249941} H48 188 0.0 -1 1 {} {0.995660740874 0 0.379536048471} H49 189 0.0 -1 1 {} {0.49566074087 0.5 0.379536048471} H50 190 0.0 -1 1 {} {0.981962193679 0 0.165126254459} H51 191 0.0 -1 1 {} {0.48196219368 0.5 0.165126254459} H52 192 0.0 -1 1 {} {0.253492217422 0.152908632703 0.355825818948} H53 193 0.0 -1 1 {} {0.253492217422 0.847091367297 0.355825818948} H54 194 0.0 -1 1 {} {0.753492217422 0.652908632703 0.355825818948} H55 195 0.0 -1 1 {} {0.753492217422 0.3470913673 0.355825818948} H56 196 0.0 -1 1 {} {0.724130717132 0.152908632703 0.188836483989} H57 197 0.0 -1 1 {} {0.724130717132 0.847091367297 0.188836483989} H58 198 0.0 -1 1 {} {0.22413071713 0.652908632703 0.188836483989} H59 199 0.0 -1 1 {} {0.22413071713 0.3470913673 0.188836483989} H60 200 0.0 -1 1 {} {0.310116939048 0.120872400554 0.317736208763} H61 201 0.0 -1 1 {} {0.310116939048 0.879127599446 0.317736208763} H62 202 0.0 -1 1 {} {0.810116939048 0.620872400554 0.317736208763} H63 203 0.0 -1 1 {} {0.810116939048 0.37912759945 0.317736208763} H64 204 0.0 -1 1 {} {0.667505995506 0.120872400554 0.226926094174} H65 205 0.0 -1 1 {} {0.667505995506 0.879127599446 0.226926094174} H66 206 0.0 -1 1 {} {0.16750599551 0.620872400554 0.226926094174} H67 207 0.0 -1 1 {} {0.16750599551 0.37912759945 0.226926094174} H68 208 0.0 -1 1 {} {0.389604346007 0.361709212963 0.136024201535} H69 209 0.0 -1 1 {} {0.389604346007 0.638290787037 0.136024201535} H70 210 0.0 -1 1 {} {0.889604346007 0.861709212963 0.136024201535} H71 211 0.0 -1 1 {} {0.889604346007 0.13829078704 0.136024201535} H72 212 0.0 -1 1 {} {0.588018588547 0.361709212963 0.408638101395} H73 213 0.0 -1 1 {} {0.588018588547 0.638290787037 0.408638101395} H74 214 0.0 -1 1 {} {0.08801858855 0.861709212963 0.408638101395} H75 215 0.0 -1 1 {} {0.08801858855 0.13829078704 0.408638101395} H76 216 0.0 -1 1 {} {0.427769732126 0.391175806969 0.186193648355} H77 217 0.0 -1 1 {} {0.427769732126 0.608824193031 0.186193648355} H78 218 0.0 -1 1 {} {0.927769732126 0.891175806969 0.186193648355} H79 219 0.0 -1 1 {} {0.927769732126 0.10882419303 0.186193648355} H80 220 0.0 -1 1 {} {0.549853202428 0.391175806969 0.358468654575} H81 221 0.0 -1 1 {} {0.549853202428 0.608824193031 0.358468654575} H82 222 0.0 -1 1 {} {0.04985320243 0.891175806969 0.358468654575} H83 223 0.0 -1 1 {} {0.04985320243 0.10882419303 0.358468654575} H84 224 0.0 -1 1 {} {0.43649459856 0.136171395842 0.30844064648} H85 225 0.0 -1 1 {} {0.43649459856 0.863828604158 0.30844064648} H86 226 0.0 -1 1 {} {0.93649459856 0.636171395842 0.30844064648} H87 227 0.0 -1 1 {} {0.93649459856 0.36382860416 0.30844064648} H88 228 0.0 -1 1 {} {0.541128335994 0.136171395842 0.236221656464} H89 229 0.0 -1 1 {} {0.541128335994 0.863828604158 0.236221656464} H90 230 0.0 -1 1 {} {0.04112833599 0.636171395842 0.236221656464} H91 231 0.0 -1 1 {} {0.04112833599 0.36382860416 0.236221656464} H92 232 0.0 -1 1 {} {0.452976827337 0.105716947327 0.365966532626} H93 233 0.0 -1 1 {} {0.452976827337 0.894283052673 0.365966532626} H94 234 0.0 -1 1 {} {0.952976827337 0.605716947327 0.365966532626} H95 235 0.0 -1 1 {} {0.952976827337 0.39428305267 0.365966532626} H96 236 0.0 -1 1 {} {0.524646107218 0.105716947327 0.178695770318} H97 237 0.0 -1 1 {} {0.524646107218 0.894283052673 0.178695770318} H98 238 0.0 -1 1 {} {0.02464610722 0.605716947327 0.178695770318} H99 239 0.0 -1 1 {} {0.02464610722 0.39428305267 0.178695770318} H100 240 0.0 -1 1 {} {0.277601366127 0.125306055942 0.208723455211} H101 241 0.0 -1 1 {} {0.277601366127 0.874693944058 0.208723455211} H102 242 0.0 -1 1 {} {0.777601366127 0.625306055942 0.208723455211} H103 243 0.0 -1 1 {} {0.777601366127 0.37469394406 0.208723455211} H104 244 0.0 -1 1 {} {0.700021568428 0.125306055942 0.335938847719} H105 245 0.0 -1 1 {} {0.700021568428 0.874693944058 0.335938847719} H106 246 0.0 -1 1 {} {0.20002156843 0.625306055942 0.335938847719} H107 247 0.0 -1 1 {} {0.20002156843 0.37469394406 0.335938847719} H108 248 0.0 -1 1 {} {0.324079814294 0.19906724805 0.192916628917} H109 249 0.0 -1 1 {} {0.324079814294 0.80093275195 0.192916628917} H110 250 0.0 -1 1 {} {0.824079814294 0.69906724805 0.192916628917} H111 251 0.0 -1 1 {} {0.824079814294 0.30093275195 0.192916628917} H112 252 0.0 -1 1 {} {0.65354312026 0.19906724805 0.35174567402} H113 253 0.0 -1 1 {} {0.65354312026 0.80093275195 0.35174567402} H114 254 0.0 -1 1 {} {0.15354312026 0.69906724805 0.35174567402} H115 255 0.0 -1 1 {} {0.15354312026 0.30093275195 0.35174567402} H116 256 0.0 -1 1 {} {0.803765511232 0 0.388515122173} H117 257 0.0 -1 1 {} {0.30376551123 0.5 0.388515122173} H118 258 0.0 -1 1 {} {0.854234088628 0 0.438338331744} H121 259 0.0 -1 1 {} {0.35423408863 0.5 0.438338331744} H122 260 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} {19.8791 16.0556 25.5 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.8791 0 0} {0 16.0556 0} {0 0 25.5}} {{0.0503040882132 0 0} {0 0.062283564613 0} {0 0 0.0392156862745}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 15 0 0 0 131 0 0 0 8 0 0 0 40 0 0 0 14 0 0 0 76 0 0 0 130 0 0 0 9 0 0 0 41 0 0 0 133 1 0 0 38 1 0 0 16 1 0 0 17 1 0 0 77 1 0 0 6 1 0 0 7 1 0 0 132 1 0 0 39 1 0 0 18 2 0 0 22 2 0 0 86 2 0 0 114 2 0 0 19 3 0 0 23 3 0 0 87 3 0 0 115 3 0 0 116 4 0 0 20 4 0 0 24 4 0 0 88 4 0 0 21 5 0 0 25 5 0 0 89 5 0 0 117 5 0 0 38 6 0 0 39 7 0 0 40 8 0 0 41 9 0 0 70 10 0 0 71 11 0 0 72 12 0 0 73 13 0 0 48 14 0 0 70 14 0 0 71 15 0 0 48 15 0 0 49 16 0 0 72 16 0 0 73 17 0 0 49 17 0 0 36 22 0 0 38 22 0 0 39 23 0 0 36 23 0 0 37 24 0 0 40 24 0 0 41 25 0 0 37 25 0 0 48 26 0 0 28 26 0 0 30 26 0 0 49 27 0 0 29 27 0 0 31 27 0 0 108 32 0 0 124 32 0 0 80 32 0 0 109 32 0 0 125 32 0 0 122 33 0 0 81 33 0 0 106 33 0 0 107 33 0 0 123 33 0 0 112 34 0 0 128 34 0 0 113 34 0 0 129 34 0 0 78 34 0 0 84 34 0 0 85 34 0 0 36 34 0 0 126 35 0 0 110 35 0 0 111 35 0 0 79 35 0 0 127 35 0 0 82 35 0 0 83 35 0 0 37 35 0 0 78 36 0 0 84 36 0 0 115 36 0 0 85 36 0 0 114 36 0 0 79 37 0 0 82 37 0 0 83 37 0 0 116 37 0 0 117 37 0 0 53 38 0 0 173 38 0 0 98 38 0 0 122 38 0 0 142 38 0 0 133 38 0 0 86 38 0 0 52 39 0 0 172 39 0 0 99 39 0 0 123 39 0 0 143 39 0 0 132 39 0 0 87 39 0 0 51 40 0 0 171 40 0 0 100 40 0 0 124 40 0 0 144 40 0 0 131 40 0 0 88 40 0 0 50 41 0 0 170 41 0 0 101 41 0 0 125 41 0 0 145 41 0 0 130 41 0 0 89 41 0 0 50 42 0 0 102 42 0 0 126 42 0 0 146 42 0 0 169 42 0 0 51 43 0 0 103 43 0 0 127 43 0 0 147 43 0 0 168 43 0 0 52 44 0 0 104 44 0 0 128 44 0 0 148 44 0 0 167 44 0 0 53 45 0 0 105 45 0 0 129 45 0 0 149 45 0 0 166 45 0 0 108 46 0 0 112 46 0 0 109 46 0 0 138 46 0 0 113 46 0 0 140 46 0 0 106 47 0 0 107 47 0 0 139 47 0 0 110 47 0 0 111 47 0 0 141 47 0 0 115 48 0 0 114 48 0 0 136 48 0 0 116 49 0 0 117 49 0 0 137 49 0 0 126 50 0 0 146 50 0 0 170 50 0 0 125 50 0 0 145 50 0 0 169 50 0 0 127 51 0 0 147 51 0 0 171 51 0 0 124 51 0 0 144 51 0 0 168 51 0 0 128 52 0 0 148 52 0 0 172 52 0 0 123 52 0 0 143 52 0 0 167 52 0 0 129 53 0 0 149 53 0 0 173 53 0 0 122 53 0 0 142 53 0 0 166 53 0 0 150 54 0 0 90 54 0 0 102 54 0 0 162 54 0 0 151 55 0 0 91 55 0 0 103 55 0 0 163 55 0 0 152 56 0 0 164 56 0 0 92 56 0 0 104 56 0 0 153 57 0 0 93 57 0 0 105 57 0 0 165 57 0 0 98 58 0 0 158 58 0 0 94 58 0 0 86 58 0 0 118 58 0 0 154 58 0 0 99 59 0 0 159 59 0 0 95 59 0 0 155 59 0 0 87 59 0 0 119 59 0 0 160 60 0 0 100 60 0 0 96 60 0 0 88 60 0 0 120 60 0 0 156 60 0 0 101 61 0 0 97 61 0 0 161 61 0 0 89 61 0 0 121 61 0 0 157 61 0 0 90 62 0 0 98 62 0 0 122 62 0 0 106 62 0 0 107 63 0 0 91 63 0 0 99 63 0 0 123 63 0 0 92 64 0 0 100 64 0 0 108 64 0 0 124 64 0 0 93 65 0 0 101 65 0 0 109 65 0 0 125 65 0 0 94 66 0 0 102 66 0 0 126 66 0 0 110 66 0 0 111 67 0 0 95 67 0 0 103 67 0 0 127 67 0 0 96 68 0 0 104 68 0 0 112 68 0 0 128 68 0 0 97 69 0 0 105 69 0 0 113 69 0 0 129 69 0 0 118 70 0 0 130 70 0 0 119 71 0 0 131 71 0 0 120 72 0 0 132 72 0 0 121 73 0 0 133 73 0 0 176 134 0 0 180 134 0 0 177 135 0 0 181 135 0 0 182 136 0 0 178 136 0 0 183 137 0 0 179 137 0 0 184 138 0 0 188 138 0 0 185 139 0 0 189 139 0 0 190 140 0 0 186 140 0 0 191 141 0 0 187 141 0 0 200 142 0 0 192 142 0 0 201 143 0 0 193 143 0 0 202 144 0 0 194 144 0 0 203 145 0 0 195 145 0 0 196 146 0 0 204 146 0 0 197 147 0 0 205 147 0 0 198 148 0 0 206 148 0 0 199 149 0 0 207 149 0 0 208 150 0 0 216 150 0 0 209 151 0 0 217 151 0 0 210 152 0 0 218 152 0 0 211 153 0 0 219 153 0 0 212 154 0 0 220 154 0 0 213 155 0 0 221 155 0 0 214 156 0 0 222 156 0 0 215 157 0 0 223 157 0 0 224 158 0 0 232 158 0 0 225 159 0 0 233 159 0 0 226 160 0 0 234 160 0 0 227 161 0 0 235 161 0 0 228 162 0 0 236 162 0 0 229 163 0 0 237 163 0 0 230 164 0 0 238 164 0 0 231 165 0 0 239 165 0 0 240 166 0 0 248 166 0 0 241 167 0 0 249 167 0 0 242 168 0 0 250 168 0 0 251 169 0 0 243 169 0 0 244 170 0 0 252 170 0 0 245 171 0 0 253 171 0 0 246 172 0 0 254 172 0 0 247 173 0 0 255 173 0 0 256 174 0 0 258 174 0 0 257 175 0 0 259 175 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 15 0 {0 1 0} 0 1 131 0 {0 1 0} 0 2 8 0 {0 1 0} 0 3 40 0 {0 1 0} 0 4 14 0 {0 0 0} 0 5 76 0 {0 0 0} 0 6 130 0 {0 0 0} 0 7 9 0 {0 0 0} 0 8 41 0 {0 0 0} 0 9 133 1 {0 0 0} 0 10 38 1 {0 0 0} 0 11 16 1 {0 0 0} 0 12 17 1 {0 0 0} 0 13 77 1 {0 0 0} 0 14 6 1 {0 0 0} 0 15 7 1 {0 0 0} 0 16 132 1 {0 0 0} 0 17 39 1 {0 0 0} 0 18 18 2 {0 0 0} 0 19 22 2 {0 0 0} 0 20 86 2 {0 0 0} 0 21 114 2 {0 0 0} 0 22 19 3 {0 0 0} 0 23 23 3 {0 0 0} 0 24 87 3 {0 0 0} 0 25 115 3 {0 0 0} 0 26 116 4 {0 0 0} 0 27 20 4 {0 0 0} 0 28 24 4 {0 0 0} 0 29 88 4 {0 0 0} 0 30 21 5 {0 0 0} 0 31 25 5 {0 0 0} 0 32 89 5 {0 0 0} 0 33 117 5 {0 0 0} 0 34 38 6 {0 0 0} 0 35 39 7 {0 0 0} 0 36 40 8 {0 0 0} 0 37 41 9 {0 0 0} 0 38 70 10 {0 0 0} 0 39 71 11 {0 0 0} 0 40 72 12 {0 0 0} 0 41 73 13 {0 0 0} 0 42 48 14 {0 0 0} 0 43 70 14 {0 0 0} 0 44 71 15 {0 0 0} 0 45 48 15 {0 -1 0} 0 46 49 16 {0 0 0} 0 47 72 16 {0 0 0} 0 48 73 17 {0 0 0} 0 49 49 17 {0 0 0} 0 50 36 22 {0 0 0} 0 51 38 22 {0 0 0} 0 52 39 23 {0 0 0} 0 53 36 23 {0 -1 0} 0 54 37 24 {0 0 0} 0 55 40 24 {0 0 0} 0 56 41 25 {0 0 0} 0 57 37 25 {0 0 0} 0 58 48 26 {0 0 0} 0 59 28 26 {0 0 0} 0 60 30 26 {0 0 0} 0 61 49 27 {-1 0 0} 0 62 29 27 {0 0 0} 0 63 31 27 {-1 0 0} 0 64 108 32 {0 1 0} 0 65 124 32 {0 1 0} 0 66 80 32 {0 0 0} 0 67 109 32 {0 0 0} 0 68 125 32 {0 0 0} 0 69 122 33 {0 0 0} 0 70 81 33 {0 0 0} 0 71 106 33 {0 0 0} 0 72 107 33 {0 0 0} 0 73 123 33 {0 0 0} 0 74 112 34 {0 1 0} 0 75 128 34 {0 1 0} 0 76 113 34 {0 0 0} 0 77 129 34 {0 0 0} 0 78 78 34 {0 0 0} 0 79 84 34 {0 1 0} 0 80 85 34 {0 0 0} 0 81 36 34 {0 0 0} 0 82 126 35 {0 0 0} 0 83 110 35 {0 0 0} 0 84 111 35 {0 0 0} 0 85 79 35 {0 0 0} 0 86 127 35 {0 0 0} 0 87 82 35 {0 0 0} 0 88 83 35 {0 0 0} 0 89 37 35 {0 0 0} 0 90 78 36 {0 0 0} 0 91 84 36 {0 1 0} 0 92 115 36 {0 1 0} 0 93 85 36 {0 0 0} 0 94 114 36 {0 0 0} 0 95 79 37 {0 0 0} 0 96 82 37 {0 0 0} 0 97 83 37 {0 0 0} 0 98 116 37 {0 0 0} 0 99 117 37 {0 0 0} 0 100 53 38 {0 0 0} 0 101 173 38 {0 0 0} 0 102 98 38 {0 0 0} 0 103 122 38 {0 0 0} 0 104 142 38 {0 0 0} 0 105 133 38 {0 0 0} 0 106 86 38 {0 0 0} 0 107 52 39 {0 0 0} 0 108 172 39 {0 0 0} 0 109 99 39 {0 0 0} 0 110 123 39 {0 0 0} 0 111 143 39 {0 0 0} 0 112 132 39 {0 0 0} 0 113 87 39 {0 0 0} 0 114 51 40 {0 0 0} 0 115 171 40 {0 0 0} 0 116 100 40 {0 0 0} 0 117 124 40 {0 0 0} 0 118 144 40 {0 0 0} 0 119 131 40 {0 0 0} 0 120 88 40 {0 0 0} 0 121 50 41 {0 0 0} 0 122 170 41 {0 0 0} 0 123 101 41 {0 0 0} 0 124 125 41 {0 0 0} 0 125 145 41 {0 0 0} 0 126 130 41 {0 0 0} 0 127 89 41 {0 0 0} 0 128 50 42 {0 0 0} 0 129 102 42 {0 0 0} 0 130 126 42 {0 0 0} 0 131 146 42 {0 0 0} 0 132 169 42 {0 0 0} 0 133 51 43 {0 0 0} 0 134 103 43 {0 0 0} 0 135 127 43 {0 0 0} 0 136 147 43 {0 0 0} 0 137 168 43 {0 0 0} 0 138 52 44 {0 0 0} 0 139 104 44 {0 0 0} 0 140 128 44 {0 0 0} 0 141 148 44 {0 0 0} 0 142 167 44 {0 0 0} 0 143 53 45 {0 0 0} 0 144 105 45 {0 0 0} 0 145 129 45 {0 0 0} 0 146 149 45 {0 0 0} 0 147 166 45 {0 0 0} 0 148 108 46 {0 1 0} 0 149 112 46 {-1 1 0} 0 150 109 46 {0 0 0} 0 151 138 46 {0 0 0} 0 152 113 46 {-1 0 0} 0 153 140 46 {-1 0 0} 0 154 106 47 {0 0 0} 0 155 107 47 {0 0 0} 0 156 139 47 {0 0 0} 0 157 110 47 {0 0 0} 0 158 111 47 {0 0 0} 0 159 141 47 {0 0 0} 0 160 115 48 {0 1 0} 0 161 114 48 {0 0 0} 0 162 136 48 {0 0 0} 0 163 116 49 {1 0 0} 0 164 117 49 {1 0 0} 0 165 137 49 {0 0 0} 0 166 126 50 {0 0 0} 0 167 146 50 {0 0 0} 0 168 170 50 {0 0 0} 0 169 125 50 {0 0 0} 0 170 145 50 {0 0 0} 0 171 169 50 {0 0 0} 0 172 127 51 {0 0 0} 0 173 147 51 {0 0 0} 0 174 171 51 {0 0 0} 0 175 124 51 {0 0 0} 0 176 144 51 {0 0 0} 0 177 168 51 {0 0 0} 0 178 128 52 {0 0 0} 0 179 148 52 {0 0 0} 0 180 172 52 {0 0 0} 0 181 123 52 {0 0 0} 0 182 143 52 {0 0 0} 0 183 167 52 {0 0 0} 0 184 129 53 {0 0 0} 0 185 149 53 {0 0 0} 0 186 173 53 {0 0 0} 0 187 122 53 {0 0 0} 0 188 142 53 {0 0 0} 0 189 166 53 {0 0 0} 0 190 150 54 {0 0 0} 0 191 90 54 {0 0 0} 0 192 102 54 {0 0 0} 0 193 162 54 {0 0 0} 0 194 151 55 {0 0 0} 0 195 91 55 {0 0 0} 0 196 103 55 {0 0 0} 0 197 163 55 {0 0 0} 0 198 152 56 {0 0 0} 0 199 164 56 {-1 0 0} 0 200 92 56 {0 0 0} 0 201 104 56 {-1 0 0} 0 202 153 57 {0 0 0} 0 203 93 57 {0 0 0} 0 204 105 57 {-1 0 0} 0 205 165 57 {-1 0 0} 0 206 98 58 {0 0 0} 0 207 158 58 {0 0 0} 0 208 94 58 {0 0 0} 0 209 86 58 {0 0 0} 0 210 118 58 {0 0 0} 0 211 154 58 {0 0 0} 0 212 99 59 {0 0 0} 0 213 159 59 {0 0 0} 0 214 95 59 {0 0 0} 0 215 155 59 {0 0 0} 0 216 87 59 {0 0 0} 0 217 119 59 {0 0 0} 0 218 160 60 {1 0 0} 0 219 100 60 {1 0 0} 0 220 96 60 {0 0 0} 0 221 88 60 {1 0 0} 0 222 120 60 {0 0 0} 0 223 156 60 {0 0 0} 0 224 101 61 {1 0 0} 0 225 97 61 {0 0 0} 0 226 161 61 {1 0 0} 0 227 89 61 {1 0 0} 0 228 121 61 {0 0 0} 0 229 157 61 {0 0 0} 0 230 90 62 {0 0 0} 0 231 98 62 {0 0 0} 0 232 122 62 {0 0 0} 0 233 106 62 {0 0 0} 0 234 107 63 {0 0 0} 0 235 91 63 {0 0 0} 0 236 99 63 {0 0 0} 0 237 123 63 {0 0 0} 0 238 92 64 {0 0 0} 0 239 100 64 {0 0 0} 0 240 108 64 {0 0 0} 0 241 124 64 {0 0 0} 0 242 93 65 {0 0 0} 0 243 101 65 {0 0 0} 0 244 109 65 {0 0 0} 0 245 125 65 {0 0 0} 0 246 94 66 {0 0 0} 0 247 102 66 {0 0 0} 0 248 126 66 {0 0 0} 0 249 110 66 {0 0 0} 0 250 111 67 {0 0 0} 0 251 95 67 {0 0 0} 0 252 103 67 {0 0 0} 0 253 127 67 {0 0 0} 0 254 96 68 {0 0 0} 0 255 104 68 {0 0 0} 0 256 112 68 {0 0 0} 0 257 128 68 {0 0 0} 0 258 97 69 {0 0 0} 0 259 105 69 {0 0 0} 0 260 113 69 {0 0 0} 0 261 129 69 {0 0 0} 0 262 118 70 {0 0 0} 0 263 130 70 {0 0 0} 0 264 119 71 {0 0 0} 0 265 131 71 {0 0 0} 0 266 120 72 {0 0 0} 0 267 132 72 {0 0 0} 0 268 121 73 {0 0 0} 0 269 133 73 {0 0 0} 0 270 176 134 {0 0 0} 0 271 180 134 {0 0 0} 0 272 177 135 {0 0 0} 0 273 181 135 {0 0 0} 0 274 182 136 {0 0 0} 0 275 178 136 {0 0 0} 0 276 183 137 {0 0 0} 0 277 179 137 {0 0 0} 0 278 184 138 {0 0 0} 0 279 188 138 {0 0 0} 0 280 185 139 {0 0 0} 0 281 189 139 {0 0 0} 0 282 190 140 {1 0 0} 0 283 186 140 {0 0 0} 0 284 191 141 {0 0 0} 0 285 187 141 {0 0 0} 0 286 200 142 {0 0 0} 0 287 192 142 {0 0 0} 0 288 201 143 {0 0 0} 0 289 193 143 {0 0 0} 0 290 202 144 {0 0 0} 0 291 194 144 {0 0 0} 0 292 203 145 {0 0 0} 0 293 195 145 {0 0 0} 0 294 196 146 {0 0 0} 0 295 204 146 {0 0 0} 0 296 197 147 {0 0 0} 0 297 205 147 {0 0 0} 0 298 198 148 {0 0 0} 0 299 206 148 {0 0 0} 0 300 199 149 {0 0 0} 0 301 207 149 {0 0 0} 0 302 208 150 {0 0 0} 0 303 216 150 {0 0 0} 0 304 209 151 {0 0 0} 0 305 217 151 {0 0 0} 0 306 210 152 {0 0 0} 0 307 218 152 {0 0 0} 0 308 211 153 {0 0 0} 0 309 219 153 {0 0 0} 0 310 212 154 {0 0 0} 0 311 220 154 {0 0 0} 0 312 213 155 {0 0 0} 0 313 221 155 {0 0 0} 0 314 214 156 {0 0 0} 0 315 222 156 {0 0 0} 0 316 215 157 {0 0 0} 0 317 223 157 {0 0 0} 0 318 224 158 {0 0 0} 0 319 232 158 {0 0 0} 0 320 225 159 {0 0 0} 0 321 233 159 {0 0 0} 0 322 226 160 {0 0 0} 0 323 234 160 {0 0 0} 0 324 227 161 {0 0 0} 0 325 235 161 {0 0 0} 0 326 228 162 {0 0 0} 0 327 236 162 {0 0 0} 0 328 229 163 {0 0 0} 0 329 237 163 {0 0 0} 0 330 230 164 {0 0 0} 0 331 238 164 {0 0 0} 0 332 231 165 {0 0 0} 0 333 239 165 {0 0 0} 0 334 240 166 {0 0 0} 0 335 248 166 {0 0 0} 0 336 241 167 {0 0 0} 0 337 249 167 {0 0 0} 0 338 242 168 {0 0 0} 0 339 250 168 {0 0 0} 0 340 251 169 {0 0 0} 0 341 243 169 {0 0 0} 0 342 244 170 {0 0 0} 0 343 252 170 {0 0 0} 0 344 245 171 {0 0 0} 0 345 253 171 {0 0 0} 0 346 246 172 {0 0 0} 0 347 254 172 {0 0 0} 0 348 247 173 {0 0 0} 0 349 255 173 {0 0 0} 0 350 256 174 {0 0 0} 0 351 258 174 {0 0 0} 0 352 257 175 {0 0 0} 0 353 259 175 {0 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