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