No title 1.0 13.83534000 0.00000000 0.00000000 0.00000000 13.83534000 0.00000000 0.00000000 0.00000000 24.76796000 Ti O Si C H Cl 72 145 1 3 10 1 Selective dynamics Direct 0.00399280 0.16443091 0.59133771 T T T # 1 Ti1 0.16960285 0.33177392 0.27356152 F F F # 2 Ti2 0.00471086 0.16278685 0.46077462 T T T # 3 Ti3 0.16960285 0.33177392 0.39234361 F F F # 4 Ti4 0.00293618 0.16510725 0.33295257 F F F # 5 Ti5 0.17168027 0.33104577 0.50806697 T T T # 6 Ti6 0.00293618 0.16510725 0.21417048 F F F # 7 Ti7 0.17248127 0.33137464 0.62377708 T T T # 8 Ti8 0.00863358 0.49242476 0.58815731 T T T # 9 Ti9 0.16960285 0.66510725 0.27356152 F F F # 10 Ti10 0.00340502 0.49841453 0.45999185 T T T # 11 Ti11 0.16960285 0.66510725 0.39234361 F F F # 12 Ti12 0.00293618 0.49844059 0.33295257 F F F # 13 Ti13 0.17241442 0.66222647 0.50816559 T T T # 14 Ti14 0.00293618 0.49844059 0.21417048 F F F # 15 Ti15 0.16951201 0.66467695 0.62384908 T T T # 16 Ti16 0.00160077 0.83058401 0.59128940 T T T # 17 Ti17 0.16960285 0.99844059 0.27356152 F F F # 18 Ti18 0.00448817 0.82837047 0.46112808 T T T # 19 Ti19 0.16960285 0.99844059 0.39234361 F F F # 20 Ti20 0.00293618 0.83177392 0.33295257 F F F # 21 Ti21 0.17021396 0.99665013 0.50791645 T T T # 22 Ti22 0.00293618 0.83177392 0.21417048 F F F # 23 Ti23 0.16953587 0.99758383 0.62395329 T T T # 24 Ti24 0.33604179 0.16494261 0.59037760 T T T # 25 Ti25 0.50293618 0.33177392 0.27356152 F F F # 26 Ti26 0.33624089 0.16525049 0.46002226 T T T # 27 Ti27 0.50293618 0.33177392 0.39234361 F F F # 28 Ti28 0.33626951 0.16510725 0.33295257 F F F # 29 Ti29 0.50592018 0.32927790 0.50809535 T T T # 30 Ti30 0.33626951 0.16510725 0.21417048 F F F # 31 Ti31 0.50385143 0.33180644 0.62377083 T T T # 32 Ti32 0.34041067 0.50207162 0.59130453 T T T # 33 Ti33 0.50293618 0.66510725 0.27356152 F F F # 34 Ti34 0.34009551 0.49670662 0.46111866 T T T # 35 Ti35 0.50293618 0.66510725 0.39234361 F F F # 36 Ti36 0.33626951 0.49844059 0.33295257 F F F # 37 Ti37 0.50332713 0.66132719 0.51225873 T T T # 38 Ti38 0.33626951 0.49844059 0.21417048 F F F # 39 Ti39 0.50600022 0.66729934 0.63377472 T T T # 40 Ti40 0.33253354 0.83414527 0.58761088 T T T # 41 Ti41 0.50293618 0.99844059 0.27356152 F F F # 42 Ti42 0.33845052 0.82919381 0.46011267 T T T # 43 Ti43 0.50293618 0.99844059 0.39234361 F F F # 44 Ti44 0.33626951 0.83177392 0.33295257 F F F # 45 Ti45 0.50183316 0.99982512 0.50793201 T T T # 46 Ti46 0.33626951 0.83177392 0.21417048 F F F # 47 Ti47 0.50125725 0.99948452 0.62390291 T T T # 48 Ti48 0.67006870 0.16483556 0.59056147 T T T # 49 Ti49 0.83626951 0.33177392 0.27356152 F F F # 50 Ti50 0.67257237 0.16237841 0.46081751 T T T # 51 Ti51 0.83626951 0.33177392 0.39234361 F F F # 52 Ti52 0.66960285 0.16510725 0.33295257 F F F # 53 Ti53 0.83915335 0.32901512 0.50795977 T T T # 54 Ti54 0.66960285 0.16510725 0.21417048 F F F # 55 Ti55 0.83727385 0.33076683 0.62405378 T T T # 56 Ti56 0.67455118 0.49581123 0.58828279 T T T # 57 Ti57 0.83626951 0.66510725 0.27356152 F F F # 58 Ti58 0.67178910 0.49758533 0.46040305 T T T # 59 Ti59 0.83626951 0.66510725 0.39234361 F F F # 60 Ti60 0.66960285 0.49844059 0.33295257 F F F # 61 Ti61 0.83765408 0.66372140 0.51044383 T T T # 62 Ti62 0.66960285 0.49844059 0.21417048 F F F # 63 Ti63 0.84203568 0.65916128 0.62941935 T T T # 64 Ti64 0.66034571 0.83630483 0.58575433 T T T # 65 Ti65 0.83626951 0.99844059 0.27356152 F F F # 66 Ti66 0.67045228 0.82660354 0.45972876 T T T # 67 Ti67 0.83626951 0.99844059 0.39234361 F F F # 68 Ti68 0.66960285 0.83177392 0.33295257 F F F # 69 Ti69 0.83810877 0.99459622 0.50804482 T T T # 70 Ti70 0.66960285 0.83177392 0.21417048 F F F # 71 Ti71 0.83614421 0.99796262 0.62376895 T T T # 72 Ti72 0.10404333 0.26390852 0.57510015 T T T # 73 O1 0.26363618 0.23774059 0.27356152 F F F # 74 O2 0.07556951 0.09247392 0.27356152 F F F # 75 O3 0.23717887 0.06509603 0.57472373 T T T # 76 O4 0.10441104 0.26535332 0.45481779 T T T # 77 O5 0.26363618 0.23774059 0.39234361 F F F # 78 O6 0.07556951 0.09247392 0.39234361 F F F # 79 O7 0.23543969 0.06461231 0.45457119 T T T # 80 O8 0.09696951 0.25914059 0.33295257 F F F # 81 O9 0.27134202 0.23041177 0.51542216 T T T # 82 O10 0.06937769 0.09867960 0.51537561 T T T # 83 O11 0.24223618 0.07107392 0.33295257 F F F # 84 O12 0.09696951 0.25914059 0.21417048 F F F # 85 O13 0.26632796 0.23490464 0.63965142 T T T # 86 O14 0.07475079 0.09379482 0.63999410 T T T # 87 O15 0.24223618 0.07107392 0.21417048 F F F # 88 O16 0.10480105 0.59610660 0.57429368 T T T # 89 O17 0.26363618 0.57107392 0.27356152 F F F # 90 O18 0.07556951 0.42580725 0.27356152 F F F # 91 O19 0.23813588 0.39842562 0.57466419 T T T # 92 O20 0.10395824 0.59827803 0.45437495 T T T # 93 O21 0.26363618 0.57107392 0.39234361 F F F # 94 O22 0.07556951 0.42580725 0.39234361 F F F # 95 O23 0.23634410 0.39743728 0.45462467 T T T # 96 O24 0.09696951 0.59247392 0.33295257 F F F # 97 O25 0.27188988 0.56383746 0.51540682 T T T # 98 O26 0.06946097 0.43214982 0.51505378 T T T # 99 O27 0.24223618 0.40440725 0.33295257 F F F # 100 O28 0.09696951 0.59247392 0.21417048 F F F # 101 O29 0.26458343 0.57048958 0.63994605 T T T # 102 O30 0.07686895 0.42420501 0.63967845 T T T # 103 O31 0.24223618 0.40440725 0.21417048 F F F # 104 O32 0.10266292 0.93078706 0.57454195 T T T # 105 O33 0.26363618 0.90440725 0.27356152 F F F # 106 O34 0.07556951 0.75914059 0.27356152 F F F # 107 O35 0.23322787 0.73247778 0.57363896 T T T # 108 O36 0.10334380 0.93214055 0.45453541 T T T # 109 O37 0.26363618 0.90440725 0.39234361 F F F # 110 O38 0.07556951 0.75914059 0.39234361 F F F # 111 O39 0.23594321 0.73056723 0.45448106 T T T # 112 O40 0.09696951 0.92580725 0.33295257 F F F # 113 O41 0.27035454 0.89744560 0.51391970 T T T # 114 O42 0.06846945 0.76406981 0.51503729 T T T # 115 O43 0.24223618 0.73774059 0.33295257 F F F # 116 O44 0.09696951 0.92580725 0.21417048 F F F # 117 O45 0.26276233 0.90478289 0.63991895 T T T # 118 O46 0.07470297 0.75968530 0.63954705 T T T # 119 O47 0.24223618 0.73774059 0.21417048 F F F # 120 O48 0.43615930 0.26363193 0.57506566 T T T # 121 O49 0.59696951 0.23774059 0.27356152 F F F # 122 O50 0.40890285 0.09247392 0.27356152 F F F # 123 O51 0.56952529 0.06592991 0.57491811 T T T # 124 O52 0.43688579 0.26530263 0.45444802 T T T # 125 O53 0.59696951 0.23774059 0.39234361 F F F # 126 O54 0.40890285 0.09247392 0.39234361 F F F # 127 O55 0.56956251 0.06371883 0.45455469 T T T # 128 O56 0.43030285 0.25914059 0.33295257 F F F # 129 O57 0.60442830 0.22937593 0.51499165 T T T # 130 O58 0.40256521 0.09940182 0.51473217 T T T # 131 O59 0.57556951 0.07107392 0.33295257 F F F # 132 O60 0.43030285 0.25914059 0.21417048 F F F # 133 O61 0.59861955 0.23529354 0.63933541 T T T # 134 O62 0.40729277 0.09396483 0.63973520 T T T # 135 O63 0.57556951 0.07107392 0.21417048 F F F # 136 O64 0.43620357 0.59755360 0.57827359 T T T # 137 O65 0.59696951 0.57107392 0.27356152 F F F # 138 O66 0.40890285 0.42580725 0.27356152 F F F # 139 O67 0.57159547 0.39471696 0.57364754 T T T # 140 O68 0.43799915 0.59904678 0.45592264 T T T # 141 O69 0.59696951 0.57107392 0.39234361 F F F # 142 O70 0.40890285 0.42580725 0.39234361 F F F # 143 O71 0.56955357 0.39728237 0.45462939 T T T # 144 O72 0.43030285 0.59247392 0.33295257 F F F # 145 O73 0.60504200 0.56358368 0.51529928 T T T # 146 O74 0.40365562 0.43203534 0.51540112 T T T # 147 O75 0.57556951 0.40440725 0.33295257 F F F # 148 O76 0.43030285 0.59247392 0.21417048 F F F # 149 O77 0.60028178 0.56262414 0.63244555 T T T # 150 O78 0.40864052 0.42546814 0.63964556 T T T # 151 O79 0.57556951 0.40440725 0.21417048 F F F # 152 O80 0.43489895 0.93409790 0.57409517 T T T # 153 O81 0.59696951 0.90440725 0.27356152 F F F # 154 O82 0.40890285 0.75914059 0.27356152 F F F # 155 O83 0.57021670 0.73291262 0.57814835 T T T # 156 O84 0.43755383 0.93221292 0.45469079 T T T # 157 O85 0.59696951 0.90440725 0.39234361 F F F # 158 O86 0.40890285 0.75914059 0.39234361 F F F # 159 O87 0.56860218 0.73018907 0.45628826 T T T # 160 O88 0.43030285 0.92580725 0.33295257 F F F # 161 O89 0.60447538 0.89652167 0.51614380 T T T # 162 O90 0.40216128 0.76563623 0.51499572 T T T # 163 O91 0.57556951 0.73774059 0.33295257 F F F # 164 O92 0.43030285 0.92580725 0.21417048 F F F # 165 O93 0.59762418 0.90497085 0.63847089 T T T # 166 O94 0.40095282 0.76214978 0.63205109 T T T # 167 O95 0.57556951 0.73774059 0.21417048 F F F # 168 O96 0.76995854 0.26337914 0.57468412 T T T # 169 O97 0.93030285 0.23774059 0.27356152 F F F # 170 O98 0.74223618 0.09247392 0.27356152 F F F # 171 O99 0.90415446 0.06537806 0.57518816 T T T # 172 O100 0.77107670 0.26483987 0.45449230 T T T # 173 O101 0.93030285 0.23774059 0.39234361 F F F # 174 O102 0.74223618 0.09247392 0.39234361 F F F # 175 O103 0.90285350 0.06366690 0.45473036 T T T # 176 O104 0.76363618 0.25914059 0.33295257 F F F # 177 O105 0.93801849 0.23004624 0.51506031 T T T # 178 O106 0.73602444 0.09828988 0.51530961 T T T # 179 O107 0.90890285 0.07107392 0.33295257 F F F # 180 O108 0.76363618 0.25914059 0.21417048 F F F # 181 O109 0.93278653 0.23498126 0.63990821 T T T # 182 O110 0.74095845 0.09317572 0.63934029 T T T # 183 O111 0.90890285 0.07107392 0.21417048 F F F # 184 O112 0.77281068 0.59741211 0.57708875 T T T # 185 O113 0.93030285 0.57107392 0.27356152 F F F # 186 O114 0.74223618 0.42580725 0.27356152 F F F # 187 O115 0.90504335 0.39607823 0.57411317 T T T # 188 O116 0.77094403 0.59956070 0.45552634 T T T # 189 O117 0.93030285 0.57107392 0.39234361 F F F # 190 O118 0.74223618 0.42580725 0.39234361 F F F # 191 O119 0.90312756 0.39712759 0.45446626 T T T # 192 O120 0.76363618 0.59247392 0.33295257 F F F # 193 O121 0.93784843 0.56388807 0.51445700 T T T # 194 O122 0.73712999 0.43174618 0.51427094 T T T # 195 O123 0.90890285 0.40440725 0.33295257 F F F # 196 O124 0.76363618 0.59247392 0.21417048 F F F # 197 O125 0.93779758 0.56494463 0.63498511 T T T # 198 O126 0.74425982 0.42326012 0.63983564 T T T # 199 O127 0.90890285 0.40440725 0.21417048 F F F # 200 O128 0.76991960 0.93226217 0.57419477 T T T # 201 O129 0.93030285 0.90440725 0.27356152 F F F # 202 O130 0.74223618 0.75914059 0.27356152 F F F # 203 O131 0.90345302 0.73189842 0.57791282 T T T # 204 O132 0.77024356 0.93150973 0.45463517 T T T # 205 O133 0.93030285 0.90440725 0.39234361 F F F # 206 O134 0.74223618 0.75914059 0.39234361 F F F # 207 O135 0.90178859 0.73059697 0.45542839 T T T # 208 O136 0.76363618 0.92580725 0.33295257 F F F # 209 O137 0.93747898 0.89619494 0.51579689 T T T # 210 O138 0.73519835 0.76537877 0.51527446 T T T # 211 O139 0.90890285 0.73774059 0.33295257 F F F # 212 O140 0.76363618 0.92580725 0.21417048 F F F # 213 O141 0.93251648 0.90432518 0.63967466 T T T # 214 O142 0.74044066 0.76473411 0.63770492 T T T # 215 O143 0.90890285 0.73774059 0.21417048 F F F # 216 O144 0.51770301 0.68082967 0.70649117 T T T # 217 O885 0.46842496 0.67257271 0.79200450 T T T # 218 Si 0.40433109 0.55658763 0.78709905 T T T # 219 C1 0.53597449 0.67978941 0.85055536 T T T # 220 C2 0.39405297 0.77904648 0.78845597 T T T # 221 C3 0.36880132 0.55014267 0.75095811 T T T # 222 H1 0.44966720 0.49414785 0.78980142 T T T # 223 H2 0.35432871 0.55250647 0.81742261 T T T # 224 H3 0.58352772 0.62089955 0.85112118 T T T # 225 H4 0.57352252 0.74797188 0.85400892 T T T # 226 H5 0.49318483 0.67546094 0.88328587 T T T # 227 H6 0.33781263 0.77466430 0.81604589 T T T # 228 H7 0.43304221 0.84610716 0.79708130 T T T # 229 H8 0.36435429 0.78305679 0.74987467 T T T # 230 H9 0.66694031 0.72861777 0.69016481 T T T # 231 H111 0.76206103 0.65277941 0.75677086 T T T # 232 Cl