No title 1 13.835340 0.000000 0.000000 0.000000 13.835340 0.000000 0.000000 0.000000 24.767960 Ti O Si N C H 72 145 1 1 5 16 Direct configuration= 1 0.00197344 0.16496277 0.59058073 0.16894478 0.33154302 0.27299237 0.00321167 0.16390412 0.46014113 0.16894478 0.33154302 0.39177446 0.00227811 0.16487635 0.33238342 0.17122253 0.33090003 0.50750906 0.00227811 0.16487635 0.21360133 0.16968786 0.33174463 0.62333499 0.00323225 0.49677205 0.58935447 0.16894478 0.66487635 0.27299237 0.00370716 0.49701732 0.46009489 0.16894478 0.66487635 0.39177446 0.00227811 0.49820969 0.33238342 0.17005809 0.66347419 0.50754043 0.00227811 0.49820969 0.21360133 0.16867283 0.66487309 0.62338279 0.00142845 0.83096876 0.59033427 0.16894478 0.99820969 0.27299237 0.00294617 0.83023133 0.46039479 0.16894478 0.99820969 0.39177446 0.00227811 0.83154302 0.33238342 0.16879378 0.99790654 0.50731499 0.00227811 0.83154302 0.21360133 0.16797981 0.99848872 0.62343863 0.33516085 0.16455114 0.59000803 0.50227811 0.33154302 0.27299237 0.33690352 0.16380660 0.46015146 0.50227811 0.33154302 0.39177446 0.33561144 0.16487635 0.33238342 0.50338705 0.33043590 0.50749630 0.33561144 0.16487635 0.21360133 0.50236759 0.33079289 0.62336028 0.33839480 0.50061254 0.59122175 0.50227811 0.66487635 0.27299237 0.33810171 0.49830526 0.46078844 0.50227811 0.66487635 0.39177446 0.33561144 0.49820969 0.33238342 0.50344492 0.66369692 0.51122601 0.33561144 0.49820969 0.21360133 0.50007606 0.66654956 0.63261792 0.33128193 0.83546217 0.58705839 0.50227811 0.99820969 0.27299237 0.33711501 0.82987616 0.45955530 0.50227811 0.99820969 0.39177446 0.33561144 0.83154302 0.33238342 0.50353298 0.99682459 0.50751542 0.33561144 0.83154302 0.21360133 0.50161182 0.99811759 0.62347971 0.66896414 0.16429719 0.58994040 0.83561144 0.33154302 0.27299237 0.66999808 0.16342237 0.46019920 0.83561144 0.33154302 0.39177446 0.66894478 0.16487635 0.33238342 0.83717838 0.32977252 0.50726701 0.66894478 0.16487635 0.21360133 0.83545005 0.33101442 0.62329912 0.67155017 0.49549604 0.58752718 0.83561144 0.66487635 0.27299237 0.66997920 0.49772075 0.45959261 0.83561144 0.66487635 0.39177446 0.66894478 0.49820969 0.33238342 0.83712180 0.66396032 0.50818053 0.66894478 0.49820969 0.21360133 0.83520519 0.66313034 0.62494570 0.66521858 0.82933624 0.59052050 0.83561144 0.99820969 0.27299237 0.66911921 0.82883724 0.46060461 0.83561144 0.99820969 0.39177446 0.66894478 0.83154302 0.33238342 0.83589765 0.99625729 0.50754236 0.66894478 0.83154302 0.21360133 0.83472307 0.99748727 0.62326522 0.10218165 0.26390801 0.57469426 0.26297811 0.23750969 0.27299237 0.07491144 0.09224302 0.27299237 0.23560075 0.06532569 0.57418044 0.10334587 0.26530502 0.45439494 0.26297811 0.23750969 0.39177446 0.07491144 0.09224302 0.39177446 0.23474051 0.06420843 0.45413776 0.09631144 0.25890969 0.33238342 0.27036467 0.23031231 0.51500855 0.06822654 0.09866597 0.51477834 0.24157811 0.07084302 0.33238342 0.09631144 0.25890969 0.21360133 0.26411796 0.23532658 0.63892143 0.07297246 0.09383380 0.63947750 0.24157811 0.07084302 0.21360133 0.10227471 0.59708402 0.57431479 0.26297811 0.57084302 0.27299237 0.07491144 0.42557635 0.27299237 0.23646641 0.39841267 0.57449768 0.10323249 0.59832083 0.45400712 0.26297811 0.57084302 0.39177446 0.07491144 0.42557635 0.39177446 0.23549082 0.39757076 0.45421756 0.09631144 0.59224302 0.33238342 0.27037878 0.56394671 0.51523386 0.06863948 0.43204661 0.51486365 0.24157811 0.40417635 0.33238342 0.09631144 0.59224302 0.21360133 0.26259382 0.56967102 0.63957219 0.07389476 0.42578465 0.63892607 0.24157811 0.40417635 0.21360133 0.10119397 0.93096642 0.57427835 0.26297811 0.90417635 0.27299237 0.07491144 0.75890969 0.27299237 0.23304323 0.73251042 0.57358014 0.10261401 0.93216914 0.45408161 0.26297811 0.90417635 0.39177446 0.07491144 0.75890969 0.39177446 0.23498809 0.73064852 0.45416017 0.09631144 0.92557635 0.33238342 0.26947426 0.89734656 0.51393384 0.06763030 0.76491800 0.51468427 0.24157811 0.73750969 0.33238342 0.09631144 0.92557635 0.21360133 0.26158569 0.90519746 0.63933577 0.07329935 0.75982113 0.63929918 0.24157811 0.73750969 0.21360133 0.43488637 0.26353651 0.57446950 0.59631144 0.23750969 0.27299237 0.40824478 0.09224302 0.27299237 0.56949918 0.06509164 0.57448800 0.43621100 0.26526411 0.45404131 0.59631144 0.23750969 0.39177446 0.40824478 0.09224302 0.39177446 0.56867493 0.06374898 0.45403818 0.42964478 0.25890969 0.33238342 0.60322374 0.22964367 0.51458996 0.40182302 0.09902640 0.51452664 0.57491144 0.07084302 0.33238342 0.42964478 0.25890969 0.21360133 0.59734484 0.23490333 0.63895488 0.40652075 0.09360573 0.63901912 0.57491144 0.07084302 0.21360133 0.43448681 0.59682212 0.57832877 0.59631144 0.57084302 0.27299237 0.40824478 0.42557635 0.27299237 0.57015484 0.39499765 0.57365272 0.43724059 0.59919693 0.45575428 0.59631144 0.57084302 0.39177446 0.40824478 0.42557635 0.39177446 0.56836933 0.39734683 0.45416884 0.42964478 0.59224302 0.33238342 0.60401665 0.56297678 0.51515651 0.40223287 0.43217740 0.51526117 0.57491144 0.40417635 0.33238342 0.42964478 0.59224302 0.21360133 0.60212719 0.56462798 0.63262281 0.40735478 0.42469107 0.63967124 0.57491144 0.40417635 0.21360133 0.43435810 0.93354610 0.57353637 0.59631144 0.90417635 0.27299237 0.40824478 0.75890969 0.27299237 0.56935313 0.73224047 0.57820240 0.43639289 0.93199466 0.45411921 0.59631144 0.90417635 0.39177446 0.40824478 0.75890969 0.39177446 0.56790109 0.72981352 0.45578210 0.42964478 0.92557635 0.33238342 0.60301871 0.89664601 0.51508007 0.40119566 0.76564032 0.51463725 0.57491144 0.73750969 0.33238342 0.42964478 0.92557635 0.21360133 0.59653511 0.90468093 0.63973731 0.40135112 0.76458999 0.63252615 0.57491144 0.73750969 0.21360133 0.76844632 0.26353884 0.57407855 0.92964478 0.23750969 0.27299237 0.74157811 0.09224302 0.27299237 0.90285539 0.06485081 0.57475479 0.77026202 0.26459743 0.45398575 0.92964478 0.23750969 0.39177446 0.74157811 0.09224302 0.39177446 0.90178640 0.06376150 0.45438789 0.76297811 0.25890969 0.33238342 0.93694517 0.22994833 0.51503213 0.73476600 0.09849920 0.51495346 0.90824478 0.07084302 0.33238342 0.76297811 0.25890969 0.21360133 0.93121951 0.23535909 0.63944962 0.74031014 0.09341397 0.63895182 0.90824478 0.07084302 0.21360133 0.77169593 0.59625554 0.57424295 0.92964478 0.57084302 0.27299237 0.74157811 0.42557635 0.27299237 0.90310287 0.39768835 0.57397950 0.77001359 0.59893907 0.45452158 0.92964478 0.57084302 0.39177446 0.74157811 0.42557635 0.39177446 0.90237690 0.39677175 0.45404924 0.76297811 0.59224302 0.33238342 0.93744635 0.56357561 0.51459048 0.73577865 0.43114961 0.51338025 0.90824478 0.40417635 0.33238342 0.76297811 0.59224302 0.21360133 0.93302542 0.56830020 0.63782579 0.74290542 0.42365877 0.63981913 0.90824478 0.40417635 0.21360133 0.76817071 0.93122824 0.57429939 0.92964478 0.90417635 0.27299237 0.74157811 0.75890969 0.27299237 0.90315203 0.73171428 0.57563042 0.76949731 0.93163443 0.45421734 0.92964478 0.90417635 0.39177446 0.74157811 0.75890969 0.39177446 0.90168609 0.73078668 0.45428721 0.76297811 0.92557635 0.33238342 0.93641240 0.89654434 0.51520353 0.73487782 0.76480798 0.51516054 0.90824478 0.73750969 0.33238342 0.76297811 0.92557635 0.21360133 0.93082263 0.90287911 0.63924649 0.74098880 0.76088566 0.63816455 0.90824478 0.73750969 0.21360133 0.50272846 0.66375248 0.70706863 0.46958348 0.67503497 0.81667384 0.67832404 0.64894070 0.78129472 0.38279250 0.57862096 0.80770890 0.51033066 0.66569447 0.88429913 0.42163265 0.79600568 0.80184584 0.73668878 0.72724846 0.78029998 0.71175175 0.55660777 0.79014987 0.35913307 0.57929640 0.76736654 0.40915154 0.50661726 0.81779000 0.32291708 0.59035110 0.83252983 0.54038352 0.59569649 0.89311799 0.56136042 0.72171499 0.89140597 0.45404027 0.67382948 0.91102932 0.36294234 0.80501777 0.82491218 0.46773195 0.85365638 0.80891612 0.40216792 0.80365219 0.76239695 0.77113720 0.73471913 0.81118391 0.77795262 0.71360597 0.75264801 0.70855960 0.79565547 0.77498767 0.66490439 0.50025050 0.79090732 0.75462621 0.53562951 0.76324941 0.74477003 0.56028579 0.82207826 0.61832140 0.63357591 0.71922627