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
   0.99901891  0.16328550  0.58117783
   0.17092882  0.33327101  0.27208011
   0.00635661  0.16716264  0.45622958
   0.17092882  0.33327101  0.39086220
   0.00426215  0.16660434  0.33147116
   0.17215646  0.33602788  0.51136891
   0.00426215  0.16660434  0.21268907
   0.16289593  0.32071895  0.63030320
   0.00467429  0.50182947  0.58240636
   0.17092882  0.66660434  0.27208011
   0.00592281  0.50264613  0.45679804
   0.17092882  0.66660434  0.39086220
   0.00426215  0.49993768  0.33147116
   0.17548851  0.67222795  0.51144949
   0.00426215  0.49993768  0.21268907
   0.16226208  0.66355414  0.62965434
   0.00335405  0.83775641  0.58342264
   0.17092882  0.99993768  0.27208011
   0.00304653  0.83232673  0.45710264
   0.17092882  0.99993768  0.39086220
   0.00426215  0.83327101  0.33147116
   0.17310804  0.00153489  0.51000247
   0.00426215  0.83327101  0.21268907
   0.16230039  0.99692137  0.63040359
   0.33564043  0.16216397  0.58437167
   0.50426215  0.33327101  0.27208011
   0.33906273  0.16916481  0.45772624
   0.50426215  0.33327101  0.39086220
   0.33759548  0.16660434  0.33147116
   0.50731013  0.33617821  0.51209053
   0.33759548  0.16660434  0.21268907
   0.49263936  0.32597952  0.63114058
   0.33367691  0.49859433  0.58471736
   0.50426215  0.66660434  0.27208011
   0.33818423  0.50085188  0.45780065
   0.50426215  0.66660434  0.39086220
   0.33759548  0.49993768  0.33147116
   0.50506782  0.66743835  0.51103022
   0.33759548  0.49993768  0.21268907
   0.49365750  0.65770061  0.63063212
   0.33933617  0.83662097  0.58177809
   0.50426215  0.99993768  0.27208011
   0.33892950  0.83406094  0.45622226
   0.50426215  0.99993768  0.39086220
   0.33759548  0.83327101  0.33147116
   0.50283653  0.99837338  0.51200801
   0.33759548  0.83327101  0.21268907
   0.51388712  0.01137845  0.63101770
   0.67626478  0.17198953  0.58283515
   0.83759548  0.33327101  0.27208011
   0.66902263  0.16496186  0.45686748
   0.83759548  0.33327101  0.39086220
   0.67092882  0.16660434  0.33147116
   0.83839774  0.33303792  0.50892768
   0.67092882  0.16660434  0.21268907
   0.84324660  0.34251929  0.62899759
   0.67075934  0.50057423  0.58220788
   0.83759548  0.66660434  0.27208011
   0.67197250  0.50007471  0.45660605
   0.83759548  0.66660434  0.39086220
   0.67092882  0.49993768  0.33147116
   0.83519949  0.66494203  0.51294769
   0.67092882  0.49993768  0.21268907
   0.84412236  0.67645163  0.63290421
   0.66443837  0.82978083  0.58456382
   0.83759548  0.99993768  0.27208011
   0.67205286  0.83378570  0.45754916
   0.83759548  0.99993768  0.39086220
   0.67092882  0.83327101  0.33147116
   0.83831884  0.00171412  0.51081743
   0.67092882  0.83327101  0.21268907
   0.82550423  0.99179037  0.63068241
   0.09998410  0.26693118  0.57115389
   0.26496215  0.23923768  0.27208011
   0.07689548  0.09397101  0.27208011
   0.23482741  0.06579051  0.57212027
   0.10484750  0.26726084  0.45170532
   0.26496215  0.23923768  0.39086220
   0.07689548  0.09397101  0.39086220
   0.23742495  0.06653340  0.45125757
   0.09829548  0.26063768  0.33147116
   0.27040123  0.23257104  0.51163456
   0.06997629  0.10003686  0.51019115
   0.24356215  0.07257101  0.33147116
   0.09829548  0.26063768  0.21268907
   0.26825138  0.23724524  0.63158256
   0.07514409  0.10040879  0.62960483
   0.24356215  0.07257101  0.21268907
   0.10162406  0.60555113  0.57122002
   0.26496215  0.57257101  0.27208011
   0.07689548  0.42730434  0.27208011
   0.23469965  0.39749857  0.57327197
   0.10564260  0.60154567  0.45145343
   0.26496215  0.57257101  0.39086220
   0.07689548  0.42730434  0.39086220
   0.23666514  0.39903635  0.45178733
   0.09829548  0.59397101  0.33147116
   0.27023286  0.56561154  0.51147842
   0.07130029  0.43520722  0.51054123
   0.24356215  0.40590434  0.33147116
   0.09829548  0.59397101  0.21268907
   0.26851635  0.57425778  0.63117500
   0.08351013  0.43920031  0.62832913
   0.24356215  0.40590434  0.21268907
   0.10403207  0.93530160  0.57030332
   0.26496215  0.90590434  0.27208011
   0.07689548  0.76063768  0.27208011
   0.23844386  0.73315241  0.57174416
   0.10498294  0.93444137  0.45145230
   0.26496215  0.90590434  0.39086220
   0.07689548  0.76063768  0.39086220
   0.23780201  0.73361956  0.45123330
   0.09829548  0.92730434  0.33147116
   0.27241402  0.90018729  0.51038348
   0.07142532  0.76834857  0.51049928
   0.24356215  0.73923768  0.33147116
   0.09829548  0.92730434  0.21268907
   0.27230540  0.90898319  0.62840597
   0.08251573  0.77395726  0.62966068
   0.24356215  0.73923768  0.21268907
   0.43766544  0.26333459  0.57242415
   0.59829548  0.23923768  0.27208011
   0.41022882  0.09397101  0.27208011
   0.57316117  0.06976275  0.57268846
   0.43782892  0.26722962  0.45137712
   0.59829548  0.23923768  0.39086220
   0.41022882  0.09397101  0.39086220
   0.57101922  0.06668519  0.45091988
   0.43162882  0.26063768  0.33147116
   0.60593175  0.23427022  0.51070192
   0.40393629  0.10087172  0.51141935
   0.57689548  0.07257101  0.33147116
   0.43162882  0.26063768  0.21268907
   0.61181875  0.25118909  0.62765003
   0.40080597  0.08712357  0.63179052
   0.57689548  0.07257101  0.21268907
   0.43522228  0.59807770  0.57132038
   0.59829548  0.57257101  0.27208011
   0.41022882  0.42730434  0.27208011
   0.56727156  0.40057033  0.57134177
   0.43766445  0.59961336  0.45135227
   0.59829548  0.57257101  0.39086220
   0.41022882  0.42730434  0.39086220
   0.57004489  0.39940797  0.45186711
   0.43162882  0.59397101  0.33147116
   0.60467290  0.56526638  0.51086305
   0.40203655  0.43226464  0.51148668
   0.57689548  0.40590434  0.33147116
   0.43162882  0.59397101  0.21268907
   0.60678698  0.57620589  0.62966698
   0.40957542  0.43273516  0.63255072
   0.57689548  0.40590434  0.21268907
   0.44023442  0.93591704  0.56951642
   0.59829548  0.90590434  0.27208011
   0.41022882  0.76063768  0.27208011
   0.56696724  0.72943876  0.57180193
   0.43875769  0.93457832  0.45173385
   0.59829548  0.90590434  0.39086220
   0.41022882  0.76063768  0.39086220
   0.56999458  0.73192946  0.45174724
   0.43162882  0.92730434  0.33147116
   0.60443585  0.89879005  0.51133062
   0.40411116  0.76688260  0.50984095
   0.57689548  0.73923768  0.33147116
   0.43162882  0.92730434  0.21268907
   0.59022965  0.89608752  0.63099152
   0.41439078  0.77014292  0.62893686
   0.57689548  0.73923768  0.21268907
   0.77527438  0.27054635  0.57075129
   0.93162882  0.23923768  0.27208011
   0.74356215  0.09397101  0.27208011
   0.90176720  0.06237096  0.57028860
   0.77213797  0.26765356  0.45139803
   0.93162882  0.23923768  0.39086220
   0.74356215  0.09397101  0.39086220
   0.90304438  0.06509846  0.45183345
   0.76496215  0.26063768  0.33147116
   0.93770108  0.23185266  0.51006264
   0.73734069  0.10108558  0.51089382
   0.91022882  0.07257101  0.33147116
   0.76496215  0.26063768  0.21268907
   0.92273297  0.22714897  0.62769059
   0.74900658  0.10505999  0.63082945
   0.91022882  0.07257101  0.21268907
   0.77370315  0.59954115  0.57109243
   0.93162882  0.57257101  0.27208011
   0.74356215  0.42730434  0.27208011
   0.90772358  0.39891919  0.57100006
   0.77149583  0.60052934  0.45174623
   0.93162882  0.57257101  0.39086220
   0.74356215  0.42730434  0.39086220
   0.90445964  0.40003614  0.45096899
   0.76496215  0.59397101  0.33147116
   0.93861999  0.56749718  0.51049709
   0.73772856  0.43414380  0.51064279
   0.91022882  0.40590434  0.33147116
   0.76496215  0.59397101  0.21268907
   0.92615599  0.56332015  0.62971629
   0.73697042  0.42670478  0.63004109
   0.91022882  0.40590434  0.21268907
   0.76605473  0.93161801  0.57287538
   0.93162882  0.90590434  0.27208011
   0.74356215  0.76063768  0.27208011
   0.90436370  0.73462010  0.57338723
   0.77069413  0.93307933  0.45110551
   0.93162882  0.90590434  0.39086220
   0.74356215  0.76063768  0.39086220
   0.90369836  0.73305895  0.45123818
   0.76496215  0.92730434  0.33147116
   0.93677542  0.89868373  0.51124307
   0.73600665  0.76561476  0.51140447
   0.91022882  0.73923768  0.33147116
   0.76496215  0.92730434  0.21268907
   0.93892283  0.91262885  0.63061293
   0.73538642  0.75668868  0.63168002
   0.91022882  0.73923768  0.21268907
   0.46906830  0.63153667  0.70104899
   0.11615976  0.30389373  0.69930602
   0.12449187  0.63838789  0.70071214
   0.14819337  0.97026795  0.70280950
   0.47052966  0.27084071  0.69713175
   0.56153539  0.05531661  0.69623795
   0.88060869  0.35661532  0.70089848
   0.90020201  0.71494062  0.69646833
   0.78605911  0.95212579  0.69828380
   0.58322788  0.63294625  0.76867608
   0.43034995  0.64029265  0.82175943
   0.36878227  0.52274758  0.82746337
   0.49624313  0.66569900  0.88385943
   0.35025767  0.74199694  0.80492730
   0.65587312  0.56894002  0.78925993
   0.33123094  0.50515969  0.79014108
   0.41531566  0.46225919  0.83750670
   0.31256284  0.52440350  0.85951991
   0.54382667  0.60686414  0.89512936
   0.53520656  0.73340656  0.88019253
   0.44431848  0.67382930  0.91751332
   0.29310955  0.74813501  0.83645205
   0.38581098  0.81140224  0.80216949
   0.31225816  0.72940480  0.76711034
   0.54494625  0.62290502  0.72030882
   0.06492192  0.34743544  0.71188909
   0.15001405  0.57878850  0.71699147
   0.19141651  0.92641598  0.72166910
   0.49985268  0.20927631  0.70801854
   0.62427855  0.03168041  0.70892549
   0.90055649  0.29839171  0.72037960
   0.96522866  0.69366698  0.70694466
   0.81296003  0.89308050  0.71383858
   0.63660072  0.49463986  0.78621328
   0.72171780  0.58203223  0.76457713
   0.67475842  0.59566059  0.82938906