No title                                
           1
    13.835340    0.000000    0.000000
     0.000000   13.835340    0.000000
     0.000000    0.000000   24.767960
   Ti   O    Si   C    H 
    72   154     1     4    21
Direct configuration=     1
   0.99822502  0.16306779  0.58213285
   0.16989877  0.33322947  0.27318364
   0.00539235  0.16723560  0.45725522
   0.16989877  0.33322947  0.39196573
   0.00323210  0.16656280  0.33257469
   0.17138144  0.33618841  0.51245595
   0.00323210  0.16656280  0.21379260
   0.16153566  0.32046093  0.63141172
   0.00389815  0.50146695  0.58332347
   0.16989877  0.66656280  0.27318364
   0.00484868  0.50270616  0.45784481
   0.16989877  0.66656280  0.39196573
   0.00323210  0.49989614  0.33257469
   0.17454567  0.67246575  0.51237679
   0.00323210  0.49989614  0.21379260
   0.16108096  0.66293115  0.63043467
   0.00222304  0.83714399  0.58443736
   0.16989877  0.99989614  0.27318364
   0.00157145  0.83206304  0.45811823
   0.16989877  0.99989614  0.39196573
   0.00323210  0.83322947  0.33257469
   0.17181808  0.00118386  0.51103422
   0.00323210  0.83322947  0.21379260
   0.16126961  0.99653042  0.63138358
   0.33443879  0.16213090  0.58554529
   0.50323210  0.33322947  0.27318364
   0.33791279  0.16898769  0.45884788
   0.50323210  0.33322947  0.39196573
   0.33656543  0.16656280  0.33257469
   0.50624596  0.33636749  0.51293109
   0.33656543  0.16656280  0.21379260
   0.49136806  0.32587143  0.63207345
   0.33250475  0.49863070  0.58588765
   0.50323210  0.66656280  0.27318364
   0.33719157  0.50102796  0.45892554
   0.50323210  0.66656280  0.39196573
   0.33656543  0.49989614  0.33257469
   0.50433417  0.66754202  0.51213792
   0.33656543  0.49989614  0.21379260
   0.49250045  0.65790254  0.63202141
   0.33836518  0.83652762  0.58277226
   0.50323210  0.99989614  0.27318364
   0.33807108  0.83406406  0.45729617
   0.50323210  0.99989614  0.39196573
   0.33656543  0.83322947  0.33257469
   0.50182823  0.99832708  0.51308860
   0.33656543  0.83322947  0.21379260
   0.51291640  0.01133111  0.63206339
   0.67497527  0.17206434  0.58382566
   0.83656543  0.33322947  0.27318364
   0.66785109  0.16495495  0.45792159
   0.83656543  0.33322947  0.39196573
   0.66989877  0.16656280  0.33257469
   0.83731656  0.33288371  0.50989123
   0.66989877  0.16656280  0.21379260
   0.84254432  0.34198300  0.62980120
   0.66974571  0.49990154  0.58317316
   0.83656543  0.66656280  0.27318364
   0.67152923  0.50064529  0.45762797
   0.83656543  0.66656280  0.39196573
   0.66989877  0.49989614  0.33257469
   0.83447161  0.66510314  0.51506605
   0.66989877  0.49989614  0.21379260
   0.84319728  0.67572524  0.63535325
   0.66361663  0.83005085  0.58555433
   0.83656543  0.99989614  0.27318364
   0.67116626  0.83371345  0.45861789
   0.83656543  0.99989614  0.39196573
   0.66989877  0.83322947  0.33257469
   0.83722802  0.00173160  0.51182463
   0.66989877  0.83322947  0.21379260
   0.82475683  0.99202112  0.63160890
   0.09889685  0.26697308  0.57223957
   0.26393210  0.23919614  0.27318364
   0.07586543  0.09392947  0.27318364
   0.23370680  0.06568456  0.57330349
   0.10386233  0.26726082  0.45277857
   0.26393210  0.23919614  0.39196573
   0.07586543  0.09392947  0.39196573
   0.23639961  0.06649907  0.45231856
   0.09726543  0.26059614  0.33257469
   0.26929698  0.23247748  0.51274298
   0.06897390  0.10005777  0.51126657
   0.24253210  0.07252947  0.33257469
   0.09726543  0.26059614  0.21379260
   0.26712365  0.23732941  0.63280877
   0.07401284  0.09998722  0.63057507
   0.24253210  0.07252947  0.21379260
   0.10056221  0.60554916  0.57210791
   0.26393210  0.57252947  0.27318364
   0.07586543  0.42726280  0.27318364
   0.23372102  0.39760041  0.57429482
   0.10465436  0.60152960  0.45249008
   0.26393210  0.57252947  0.39196573
   0.07586543  0.42726280  0.39196573
   0.23570036  0.39904050  0.45287129
   0.09726543  0.59392947  0.33257469
   0.26923786  0.56567418  0.51257412
   0.07027944  0.43522217  0.51159539
   0.24253210  0.40586280  0.33257469
   0.09726543  0.59392947  0.21379260
   0.26730762  0.57440020  0.63256052
   0.08271233  0.43944222  0.62945967
   0.24253210  0.40586280  0.21379260
   0.10280314  0.93521754  0.57121424
   0.26393210  0.90586280  0.27318364
   0.07586543  0.76059614  0.27318364
   0.23752582  0.73304975  0.57267623
   0.10396134  0.93441379  0.45253652
   0.26393210  0.90586280  0.39196573
   0.07586543  0.76059614  0.39196573
   0.23682705  0.73365805  0.45224715
   0.09726543  0.92726280  0.33257469
   0.27148419  0.90016674  0.51144839
   0.07033040  0.76830354  0.51155958
   0.24253210  0.73919614  0.33257469
   0.09726543  0.92726280  0.21379260
   0.27129551  0.90880549  0.62939969
   0.08274837  0.77469553  0.63049626
   0.24253210  0.73919614  0.21379260
   0.43641879  0.26324964  0.57350310
   0.59726543  0.23919614  0.27318364
   0.40919877  0.09392947  0.27318364
   0.57206025  0.06970653  0.57373340
   0.43675057  0.26717962  0.45247581
   0.59726543  0.23919614  0.39196573
   0.40919877  0.09392947  0.39196573
   0.56993956  0.06664273  0.45202471
   0.43059877  0.26059614  0.33257469
   0.60485079  0.23422820  0.51179077
   0.40282317  0.10072476  0.51252493
   0.57586543  0.07252947  0.33257469
   0.43059877  0.26059614  0.21379260
   0.61057887  0.25115383  0.62871308
   0.39978834  0.08704275  0.63288212
   0.57586543  0.07252947  0.21379260
   0.43425122  0.59801978  0.57250633
   0.59726543  0.57252947  0.27318364
   0.40919877  0.42726280  0.27318364
   0.56612067  0.40053296  0.57240938
   0.43674410  0.59965408  0.45250269
   0.59726543  0.57252947  0.39196573
   0.40919877  0.42726280  0.39196573
   0.56897569  0.39936062  0.45295288
   0.43059877  0.59392947  0.33257469
   0.60365105  0.56514223  0.51200340
   0.40095037  0.43234829  0.51262977
   0.57586543  0.40586280  0.33257469
   0.43059877  0.59392947  0.21379260
   0.60549288  0.57558614  0.63146460
   0.40838675  0.43282855  0.63366775
   0.57586543  0.40586280  0.21379260
   0.43933122  0.93574101  0.57066523
   0.59726543  0.90586280  0.27318364
   0.40919877  0.76059614  0.27318364
   0.56617588  0.72912287  0.57306747
   0.43776220  0.93453123  0.45280606
   0.59726543  0.90586280  0.39196573
   0.40919877  0.76059614  0.39196573
   0.56904192  0.73186542  0.45286527
   0.43059877  0.92726280  0.33257469
   0.60346145  0.89877470  0.51233934
   0.40318761  0.76686822  0.51093595
   0.57586543  0.73919614  0.33257469
   0.43059877  0.92726280  0.21379260
   0.58946484  0.89614037  0.63210638
   0.41339333  0.76997113  0.63004589
   0.57586543  0.73919614  0.21379260
   0.77428353  0.27041394  0.57174936
   0.93059877  0.23919614  0.27318364
   0.74253210  0.09392947  0.27318364
   0.90080769  0.06226107  0.57135701
   0.77105609  0.26763172  0.45244718
   0.93059877  0.23919614  0.39196573
   0.74253210  0.09392947  0.39196573
   0.90207827  0.06502873  0.45288532
   0.76393210  0.26059614  0.33257469
   0.93664849  0.23174582  0.51107448
   0.73632669  0.10111738  0.51188856
   0.90919877  0.07252947  0.33257469
   0.76393210  0.26059614  0.21379260
   0.92143550  0.22651700  0.62863127
   0.74779734  0.10502198  0.63173690
   0.90919877  0.07252947  0.21379260
   0.77218343  0.59933709  0.57222363
   0.93059877  0.57252947  0.27318364
   0.74253210  0.42726280  0.27318364
   0.90696539  0.39852654  0.57203525
   0.77042961  0.60044904  0.45282042
   0.93059877  0.57252947  0.39196573
   0.74253210  0.42726280  0.39196573
   0.90342167  0.39995851  0.45203730
   0.76393210  0.59392947  0.33257469
   0.93749899  0.56739287  0.51150842
   0.73665310  0.43407525  0.51181023
   0.90919877  0.40586280  0.33257469
   0.76393210  0.59392947  0.21379260
   0.92503493  0.56305431  0.63064055
   0.73595060  0.42622483  0.63088983
   0.90919877  0.40586280  0.21379260
   0.76492978  0.93203283  0.57381793
   0.93059877  0.90586280  0.27318364
   0.74253210  0.76059614  0.27318364
   0.90347050  0.73376431  0.57481452
   0.76969323  0.93306546  0.45216787
   0.93059877  0.90586280  0.39196573
   0.74253210  0.76059614  0.39196573
   0.90273332  0.73307844  0.45227239
   0.76393210  0.92726280  0.33257469
   0.93561493  0.89850297  0.51235511
   0.73517406  0.76564922  0.51246592
   0.90919877  0.73919614  0.33257469
   0.76393210  0.92726280  0.21379260
   0.93781886  0.91237199  0.63154166
   0.73626681  0.75811069  0.63257186
   0.90919877  0.73919614  0.21379260
   0.46664882  0.63343623  0.70330562
   0.11295255  0.30248326  0.69985454
   0.11925564  0.63819739  0.70105433
   0.14751497  0.97049931  0.70395754
   0.46930490  0.27123206  0.69828667
   0.56040021  0.05534729  0.69737483
   0.88006462  0.35576643  0.70192900
   0.90472730  0.71534174  0.69693767
   0.78618427  0.95381447  0.69972999
   0.62632473  0.62912052  0.74551690
   0.42750764  0.64390920  0.80630636
   0.36555441  0.52900005  0.81675774
   0.50899892  0.66598298  0.86362811
   0.35192472  0.74880433  0.79557719
   0.68511716  0.56000081  0.77636517
   0.31949591  0.51345359  0.78219627
   0.41068560  0.46632936  0.82366561
   0.31640567  0.53273668  0.85224368
   0.55437333  0.60487655  0.87276637
   0.54955410  0.73162854  0.85725298
   0.46370763  0.67753346  0.90035343
   0.30257076  0.75725654  0.83073850
   0.38924084  0.81657008  0.78998705
   0.30509111  0.73788692  0.76070776
   0.58796726  0.61284928  0.71088295
   0.05869345  0.34337370  0.71143269
   0.13955192  0.57575350  0.71653177
   0.19132114  0.92748742  0.72297009
   0.49835419  0.20951889  0.70912215
   0.62330885  0.03205536  0.70998684
   0.89645869  0.29675603  0.72178413
   0.97052613  0.69372772  0.70612524
   0.81433050  0.89576724  0.71572303
   0.66295587  0.48831730  0.77279362
   0.76036903  0.56768289  0.75920143
   0.69257802  0.59226624  0.81678414