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 0.00371103 0.16413443 0.59178657 T T T # 1 Ti1 0.16919270 0.33155114 0.27400962 F F F # 2 Ti2 0.00415744 0.16261968 0.46121610 T T T # 3 Ti3 0.16919270 0.33155114 0.39279171 F F F # 4 Ti4 0.00252603 0.16488447 0.33340067 F F F # 5 Ti5 0.17101525 0.33097900 0.50850458 T T T # 6 Ti6 0.00252603 0.16488447 0.21461858 F F F # 7 Ti7 0.17230562 0.33108687 0.62418922 T T T # 8 Ti8 0.00893327 0.49147118 0.58824751 T T T # 9 Ti9 0.16919270 0.66488447 0.27400962 F F F # 10 Ti10 0.00260720 0.49859685 0.46031842 T T T # 11 Ti11 0.16919270 0.66488447 0.39279171 F F F # 12 Ti12 0.00252603 0.49821781 0.33340067 F F F # 13 Ti13 0.17197682 0.66203849 0.50860944 T T T # 14 Ti14 0.00252603 0.49821781 0.21461858 F F F # 15 Ti15 0.16904860 0.66439772 0.62425238 T T T # 16 Ti16 0.00093449 0.83021864 0.59183673 T T T # 17 Ti17 0.16919270 0.99821781 0.27400962 F F F # 18 Ti18 0.00395282 0.82804600 0.46160591 T T T # 19 Ti19 0.16919270 0.99821781 0.39279171 F F F # 20 Ti20 0.00252603 0.83155114 0.33340067 F F F # 21 Ti21 0.16960795 0.99644295 0.50837015 T T T # 22 Ti22 0.00252603 0.83155114 0.21461858 F F F # 23 Ti23 0.16914414 0.99721665 0.62438291 T T T # 24 Ti24 0.33554413 0.16478412 0.59079557 T T T # 25 Ti25 0.50252603 0.33155114 0.27400962 F F F # 26 Ti26 0.33541649 0.16540202 0.46034726 T T T # 27 Ti27 0.50252603 0.33155114 0.39279171 F F F # 28 Ti28 0.33585936 0.16488447 0.33340067 F F F # 29 Ti29 0.50556365 0.32908938 0.50852968 T T T # 30 Ti30 0.33585936 0.16488447 0.21461858 F F F # 31 Ti31 0.50346055 0.33168765 0.62415934 T T T # 32 Ti32 0.34011455 0.50203427 0.59164508 T T T # 33 Ti33 0.50252603 0.66488447 0.27400962 F F F # 34 Ti34 0.33962668 0.49642518 0.46152693 T T T # 35 Ti35 0.50252603 0.66488447 0.39279171 F F F # 36 Ti36 0.33585936 0.49821781 0.33340067 F F F # 37 Ti37 0.50251090 0.66096158 0.51275055 T T T # 38 Ti38 0.33585936 0.49821781 0.21461858 F F F # 39 Ti39 0.50620452 0.66724548 0.63425548 T T T # 40 Ti40 0.33207803 0.83378249 0.58804274 T T T # 41 Ti41 0.50252603 0.99821781 0.27400962 F F F # 42 Ti42 0.33787547 0.82908044 0.46053585 T T T # 43 Ti43 0.50252603 0.99821781 0.39279171 F F F # 44 Ti44 0.33585936 0.83155114 0.33340067 F F F # 45 Ti45 0.50080876 0.00024259 0.50834524 T T T # 46 Ti46 0.33585936 0.83155114 0.21461858 F F F # 47 Ti47 0.50059427 0.99950101 0.62431590 T T T # 48 Ti48 0.66960846 0.16469472 0.59098936 T T T # 49 Ti49 0.83585936 0.33155114 0.27400962 F F F # 50 Ti50 0.67220875 0.16217632 0.46125260 T T T # 51 Ti51 0.83585936 0.33155114 0.39279171 F F F # 52 Ti52 0.66919270 0.16488447 0.33340067 F F F # 53 Ti53 0.83865073 0.32889693 0.50840918 T T T # 54 Ti54 0.66919270 0.16488447 0.21461858 F F F # 55 Ti55 0.83696983 0.33045753 0.62449052 T T T # 56 Ti56 0.67436711 0.49565025 0.58877227 T T T # 57 Ti57 0.83585936 0.66488447 0.27400962 F F F # 58 Ti58 0.67133602 0.49758639 0.46089149 T T T # 59 Ti59 0.83585936 0.66488447 0.39279171 F F F # 60 Ti60 0.66919270 0.49821781 0.33340067 F F F # 61 Ti61 0.83698068 0.66370574 0.51121759 T T T # 62 Ti62 0.66919270 0.49821781 0.21461858 F F F # 63 Ti63 0.84235813 0.65821050 0.63063064 T T T # 64 Ti64 0.65895669 0.83724318 0.58536359 T T T # 65 Ti65 0.83585936 0.99821781 0.27400962 F F F # 66 Ti66 0.66990844 0.82623743 0.45994932 T T T # 67 Ti67 0.83585936 0.99821781 0.39279171 F F F # 68 Ti68 0.66919270 0.83155114 0.33340067 F F F # 69 Ti69 0.83769547 0.99432816 0.50847124 T T T # 70 Ti70 0.66919270 0.83155114 0.21461858 F F F # 71 Ti71 0.83574173 0.99784669 0.62417739 T T T # 72 Ti72 0.10372278 0.26367289 0.57550880 T T T # 73 O1 0.26322603 0.23751781 0.27400962 F F F # 74 O2 0.07515936 0.09225114 0.27400962 F F F # 75 O3 0.23680289 0.06484653 0.57517469 T T T # 76 O4 0.10399794 0.26513688 0.45523995 T T T # 77 O5 0.26322603 0.23751781 0.39279171 F F F # 78 O6 0.07515936 0.09225114 0.39279171 F F F # 79 O7 0.23496227 0.06444145 0.45501652 T T T # 80 O8 0.09655936 0.25891781 0.33340067 F F F # 81 O9 0.27087203 0.23021764 0.51585012 T T T # 82 O10 0.06891923 0.09849968 0.51583780 T T T # 83 O11 0.24182603 0.07085114 0.33340067 F F F # 84 O12 0.09655936 0.25891781 0.21461858 F F F # 85 O13 0.26606146 0.23463057 0.64014421 T T T # 86 O14 0.07441543 0.09357866 0.64042831 T T T # 87 O15 0.24182603 0.07085114 0.21461858 F F F # 88 O16 0.10464707 0.59572585 0.57461314 T T T # 89 O17 0.26322603 0.57085114 0.27400962 F F F # 90 O18 0.07515936 0.42558447 0.27400962 F F F # 91 O19 0.23779048 0.39822451 0.57504588 T T T # 92 O20 0.10349776 0.59805840 0.45479211 T T T # 93 O21 0.26322603 0.57085114 0.39279171 F F F # 94 O22 0.07515936 0.42558447 0.39279171 F F F # 95 O23 0.23590376 0.39719171 0.45505706 T T T # 96 O24 0.09655936 0.59225114 0.33340067 F F F # 97 O25 0.27151917 0.56364224 0.51579315 T T T # 98 O26 0.06897053 0.43196559 0.51543104 T T T # 99 O27 0.24182603 0.40418447 0.33340067 F F F # 100 O28 0.09655936 0.59225114 0.21461858 F F F # 101 O29 0.26430377 0.57039702 0.64035589 T T T # 102 O30 0.07676169 0.42368690 0.64015648 T T T # 103 O31 0.24182603 0.40418447 0.21461858 F F F # 104 O32 0.10224765 0.93051199 0.57496613 T T T # 105 O33 0.26322603 0.90418447 0.27400962 F F F # 106 O34 0.07515936 0.75891781 0.27400962 F F F # 107 O35 0.23265231 0.73229409 0.57400994 T T T # 108 O36 0.10286726 0.93190386 0.45497195 T T T # 109 O37 0.26322603 0.90418447 0.39279171 F F F # 110 O38 0.07515936 0.75891781 0.39279171 F F F # 111 O39 0.23550329 0.73036629 0.45489635 T T T # 112 O40 0.09655936 0.92558447 0.33340067 F F F # 113 O41 0.26987285 0.89726200 0.51430265 T T T # 114 O42 0.06794746 0.76374229 0.51547769 T T T # 115 O43 0.24182603 0.73751781 0.33340067 F F F # 116 O44 0.09655936 0.92558447 0.21461858 F F F # 117 O45 0.26236016 0.90451245 0.64039651 T T T # 118 O46 0.07431843 0.75939821 0.63999661 T T T # 119 O47 0.24182603 0.73751781 0.21461858 F F F # 120 O48 0.43571051 0.26342195 0.57549758 T T T # 121 O49 0.59655936 0.23751781 0.27400962 F F F # 122 O50 0.40849270 0.09225114 0.27400962 F F F # 123 O51 0.56892650 0.06585334 0.57532328 T T T # 124 O52 0.43640983 0.26509949 0.45487508 T T T # 125 O53 0.59655936 0.23751781 0.39279171 F F F # 126 O54 0.40849270 0.09225114 0.39279171 F F F # 127 O55 0.56912310 0.06349140 0.45499739 T T T # 128 O56 0.42989270 0.25891781 0.33340067 F F F # 129 O57 0.60400234 0.22913787 0.51541783 T T T # 130 O58 0.40205791 0.09926776 0.51512246 T T T # 131 O59 0.57515936 0.07085114 0.33340067 F F F # 132 O60 0.42989270 0.25891781 0.21461858 F F F # 133 O61 0.59817707 0.23510736 0.63976527 T T T # 134 O62 0.40679831 0.09383631 0.64021421 T T T # 135 O63 0.57515936 0.07085114 0.21461858 F F F # 136 O64 0.43585132 0.59750332 0.57861045 T T T # 137 O65 0.59655936 0.57085114 0.27400962 F F F # 138 O66 0.40849270 0.42558447 0.27400962 F F F # 139 O67 0.57122818 0.39442310 0.57400277 T T T # 140 O68 0.43754326 0.59880354 0.45630828 T T T # 141 O69 0.59655936 0.57085114 0.39279171 F F F # 142 O70 0.40849270 0.42558447 0.39279171 F F F # 143 O71 0.56916538 0.39708056 0.45506607 T T T # 144 O72 0.42989270 0.59225114 0.33340067 F F F # 145 O73 0.60460975 0.56347880 0.51572196 T T T # 146 O74 0.40325476 0.43185005 0.51581111 T T T # 147 O75 0.57515936 0.40418447 0.33340067 F F F # 148 O76 0.42989270 0.59225114 0.21461858 F F F # 149 O77 0.59927487 0.56196069 0.63286400 T T T # 150 O78 0.40827386 0.42540098 0.63999695 T T T # 151 O79 0.57515936 0.40418447 0.21461858 F F F # 152 O80 0.43436394 0.93395407 0.57454036 T T T # 153 O81 0.59655936 0.90418447 0.27400962 F F F # 154 O82 0.40849270 0.75891781 0.27400962 F F F # 155 O83 0.56962577 0.73283061 0.57852034 T T T # 156 O84 0.43712938 0.93204020 0.45513445 T T T # 157 O85 0.59655936 0.90418447 0.39279171 F F F # 158 O86 0.40849270 0.75891781 0.39279171 F F F # 159 O87 0.56814313 0.73002558 0.45672870 T T T # 160 O88 0.42989270 0.92558447 0.33340067 F F F # 161 O89 0.60406494 0.89631643 0.51664583 T T T # 162 O90 0.40169491 0.76545051 0.51540345 T T T # 163 O91 0.57515936 0.73751781 0.33340067 F F F # 164 O92 0.42989270 0.92558447 0.21461858 F F F # 165 O93 0.59710523 0.90489379 0.63871753 T T T # 166 O94 0.40020569 0.76154770 0.63238221 T T T # 167 O95 0.57515936 0.73751781 0.21461858 F F F # 168 O96 0.76954796 0.26312524 0.57512412 T T T # 169 O97 0.92989270 0.23751781 0.27400962 F F F # 170 O98 0.74182603 0.09225114 0.27400962 F F F # 171 O99 0.90377067 0.06525196 0.57560793 T T T # 172 O100 0.77062043 0.26466204 0.45492388 T T T # 173 O101 0.92989270 0.23751781 0.39279171 F F F # 174 O102 0.74182603 0.09225114 0.39279171 F F F # 175 O103 0.90245160 0.06344509 0.45514131 T T T # 176 O104 0.76322603 0.25891781 0.33340067 F F F # 177 O105 0.93755840 0.22987226 0.51542796 T T T # 178 O106 0.73560482 0.09809514 0.51572220 T T T # 179 O107 0.90849270 0.07085114 0.33340067 F F F # 180 O108 0.76322603 0.25891781 0.21461858 F F F # 181 O109 0.93240324 0.23469714 0.64034728 T T T # 182 O110 0.74044223 0.09293899 0.63975973 T T T # 183 O111 0.90849270 0.07085114 0.21461858 F F F # 184 O112 0.77231159 0.59731398 0.57797929 T T T # 185 O113 0.92989270 0.57085114 0.27400962 F F F # 186 O114 0.74182603 0.42558447 0.27400962 F F F # 187 O115 0.90473600 0.39557809 0.57447363 T T T # 188 O116 0.77052377 0.59946915 0.45608938 T T T # 189 O117 0.92989270 0.57085114 0.39279171 F F F # 190 O118 0.74182603 0.42558447 0.39279171 F F F # 191 O119 0.90266100 0.39696925 0.45489475 T T T # 192 O120 0.76322603 0.59225114 0.33340067 F F F # 193 O121 0.93730137 0.56373218 0.51481114 T T T # 194 O122 0.73671960 0.43164612 0.51478510 T T T # 195 O123 0.90849270 0.40418447 0.33340067 F F F # 196 O124 0.76322603 0.59225114 0.21461858 F F F # 197 O125 0.93808049 0.56412814 0.63479785 T T T # 198 O126 0.74386901 0.42293391 0.64024927 T T T # 199 O127 0.90849270 0.40418447 0.21461858 F F F # 200 O128 0.76952505 0.93229759 0.57451067 T T T # 201 O129 0.92989270 0.90418447 0.27400962 F F F # 202 O130 0.74182603 0.75891781 0.27400962 F F F # 203 O131 0.90289663 0.73170355 0.57875529 T T T # 204 O132 0.76978841 0.93127609 0.45506502 T T T # 205 O133 0.92989270 0.90418447 0.39279171 F F F # 206 O134 0.74182603 0.75891781 0.39279171 F F F # 207 O135 0.90121296 0.73034621 0.45600605 T T T # 208 O136 0.76322603 0.92558447 0.33340067 F F F # 209 O137 0.93701115 0.89593962 0.51627107 T T T # 210 O138 0.73461724 0.76528394 0.51567714 T T T # 211 O139 0.90849270 0.73751781 0.33340067 F F F # 212 O140 0.76322603 0.92558447 0.21461858 F F F # 213 O141 0.93208593 0.90432318 0.64016442 T T T # 214 O142 0.73962870 0.76529126 0.63782517 T T T # 215 O143 0.90849270 0.73751781 0.21461858 F F F # 216 O144 0.51963158 0.68347826 0.70673851 T T T # 217 O885 0.47026869 0.67533366 0.78422419 T T T # 218 Si 0.40617993 0.55817729 0.78266486 T T T # 219 C1 0.54848964 0.68295998 0.84033457 T T T # 220 C2 0.39130276 0.78048108 0.78458288 T T T # 221 C3 0.36470884 0.55093550 0.74768852 T T T # 222 H1 0.45365039 0.49647762 0.78346608 T T T # 223 H2 0.36007774 0.55317396 0.81581160 T T T # 224 H3 0.59859993 0.62509848 0.83837275 T T T # 225 H4 0.58558545 0.75201026 0.84201912 T T T # 226 H5 0.51041137 0.67694609 0.87587778 T T T # 227 H6 0.33797679 0.77372876 0.81468066 T T T # 228 H7 0.42988482 0.84826698 0.79228291 T T T # 229 H8 0.35629233 0.78554463 0.74680169 T T T # 230 H9 0.68273572 0.74244943 0.68517143 T T T # 231 H111 0.78471811 0.65524229 0.74655906 T T T # 232 Cl