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
   0.00134493  0.16437789  0.59126234
   0.16806250  0.33109545  0.27363425
   0.00186742  0.16390635  0.46080068
   0.16806250  0.33109545  0.39241634
   0.00139583  0.16442878  0.33302530
   0.16985664  0.33091248  0.50815312
   0.00139583  0.16442878  0.21424321
   0.16889301  0.33139694  0.62395998
   0.00251759  0.49615550  0.58985715
   0.16806250  0.66442878  0.27363425
   0.00227640  0.49711543  0.46072380
   0.16806250  0.66442878  0.39241634
   0.00139583  0.49776212  0.33302530
   0.16856658  0.66360031  0.50817959
   0.00139583  0.49776212  0.21424321
   0.16777192  0.66442838  0.62398342
   0.00032386  0.83037574  0.59110407
   0.16806250  0.99776212  0.27363425
   0.00149657  0.83029624  0.46108963
   0.16806250  0.99776212  0.39241634
   0.00139583  0.83109545  0.33302530
   0.16742469  0.99787013  0.50798387
   0.00139583  0.83109545  0.21424321
   0.16717769  0.99779401  0.62409797
   0.33419015  0.16410696  0.59072301
   0.50139583  0.33109545  0.27363425
   0.33547682  0.16386059  0.46080698
   0.50139583  0.33109545  0.39241634
   0.33472916  0.16442878  0.33302530
   0.50198569  0.33054007  0.50813485
   0.33472916  0.16442878  0.21424321
   0.50140826  0.33037996  0.62400112
   0.33765215  0.50037565  0.59184143
   0.50139583  0.66442878  0.27363425
   0.33664183  0.49837593  0.46145329
   0.50139583  0.66442878  0.39241634
   0.33472916  0.49776212  0.33302530
   0.50186524  0.66362180  0.51192167
   0.33472916  0.49776212  0.21424321
   0.50013716  0.66607340  0.63336681
   0.33055515  0.83476253  0.58773543
   0.50139583  0.99776212  0.27363425
   0.33567761  0.82995556  0.46019962
   0.50139583  0.99776212  0.39241634
   0.33472916  0.83109545  0.33302530
   0.50204419  0.99696450  0.50815687
   0.33472916  0.83109545  0.21424321
   0.50065973  0.99773450  0.62412533
   0.66795721  0.16390644  0.59057139
   0.83472916  0.33109545  0.27363425
   0.66859273  0.16348359  0.46084448
   0.83472916  0.33109545  0.39241634
   0.66806250  0.16442878  0.33302530
   0.83584744  0.32974962  0.50788801
   0.66806250  0.16442878  0.21424321
   0.83471526  0.33034179  0.62389245
   0.67088117  0.49478583  0.58812811
   0.83472916  0.66442878  0.27363425
   0.66863409  0.49787262  0.46027817
   0.83472916  0.66442878  0.39241634
   0.66806250  0.49776212  0.33302530
   0.83575316  0.66413348  0.50898619
   0.66806250  0.49776212  0.21424321
   0.83408773  0.66241208  0.62598343
   0.66420534  0.82934854  0.59095391
   0.83472916  0.99776212  0.27363425
   0.66764240  0.82882325  0.46121396
   0.83472916  0.99776212  0.39241634
   0.66806250  0.83109545  0.33302530
   0.83447922  0.99631730  0.50816083
   0.66806250  0.83109545  0.21424321
   0.83383730  0.99722128  0.62387624
   0.10127751  0.26354123  0.57532590
   0.26209583  0.23706212  0.27363425
   0.07402916  0.09179545  0.27363425
   0.23466249  0.06485336  0.57484323
   0.10239928  0.26493057  0.45501457
   0.26209583  0.23706212  0.39241634
   0.07402916  0.09179545  0.39241634
   0.23370748  0.06386689  0.45477937
   0.09542916  0.25846212  0.33302530
   0.26928331  0.23001036  0.51562054
   0.06717745  0.09840083  0.51549691
   0.24069583  0.07039545  0.33302530
   0.09542916  0.25846212  0.21424321
   0.26319717  0.23493701  0.63962310
   0.07213180  0.09334349  0.64015619
   0.24069583  0.07039545  0.21424321
   0.10143500  0.59666408  0.57488184
   0.26209583  0.57039545  0.27363425
   0.07402916  0.42512878  0.27363425
   0.23556098  0.39810164  0.57509752
   0.10223202  0.59796953  0.45462059
   0.26209583  0.57039545  0.39241634
   0.07402916  0.42512878  0.39241634
   0.23451440  0.39721813  0.45484548
   0.09542916  0.59179545  0.33302530
   0.26937040  0.56373228  0.51584118
   0.06761240  0.43171993  0.51544890
   0.24069583  0.40372878  0.33302530
   0.09542916  0.59179545  0.21424321
   0.26171724  0.56940293  0.64022908
   0.07309915  0.42529801  0.63958922
   0.24069583  0.40372878  0.21424321
   0.10021857  0.93046523  0.57493700
   0.26209583  0.90372878  0.27363425
   0.07402916  0.75846212  0.27363425
   0.23193996  0.73220333  0.57415553
   0.10158376  0.93182899  0.45472051
   0.26209583  0.90372878  0.39241634
   0.07402916  0.75846212  0.39241634
   0.23397546  0.73031670  0.45477718
   0.09542916  0.92512878  0.33302530
   0.26838739  0.89707652  0.51447830
   0.06650260  0.76456413  0.51535074
   0.24069583  0.73706212  0.33302530
   0.09542916  0.92512878  0.21424321
   0.26070664  0.90469705  0.64005471
   0.07235921  0.75935722  0.64004373
   0.24069583  0.73706212  0.21424321
   0.43385196  0.26316806  0.57512597
   0.59542916  0.23706212  0.27363425
   0.40736250  0.09179545  0.27363425
   0.56845960  0.06479656  0.57509414
   0.43520786  0.26491051  0.45467644
   0.59542916  0.23706212  0.39241634
   0.40736250  0.09179545  0.39241634
   0.56765583  0.06340868  0.45466619
   0.42876250  0.25846212  0.33302530
   0.60217157  0.22936699  0.51521910
   0.40076064  0.09871131  0.51516475
   0.57402916  0.07039545  0.33302530
   0.42876250  0.25846212  0.21424321
   0.59638611  0.23452705  0.63959659
   0.40552233  0.09326977  0.63970466
   0.57402916  0.07039545  0.21424321
   0.43369100  0.59650639  0.57903349
   0.59542916  0.57039545  0.27363425
   0.40736250  0.42512878  0.27363425
   0.56918100  0.39455348  0.57426621
   0.43621322  0.59884710  0.45636854
   0.59542916  0.57039545  0.39241634
   0.40736250  0.42512878  0.39241634
   0.56738860  0.39700052  0.45480182
   0.42876250  0.59179545  0.33302530
   0.60296580  0.56268071  0.51575228
   0.40121054  0.43193983  0.51591934
   0.57402916  0.40372878  0.33302530
   0.42876250  0.59179545  0.21424321
   0.60110862  0.56391767  0.63320770
   0.40644103  0.42438239  0.64030258
   0.57402916  0.40372878  0.21424321
   0.43338731  0.93313535  0.57418669
   0.59542916  0.90372878  0.27363425
   0.40736250  0.75846212  0.27363425
   0.56825634  0.73195851  0.57882361
   0.43540148  0.93163659  0.45474380
   0.59542916  0.90372878  0.39241634
   0.40736250  0.75846212  0.39241634
   0.56686285  0.72945102  0.45645225
   0.42876250  0.92512878  0.33302530
   0.60195736  0.89641154  0.51564720
   0.40010712  0.76530900  0.51530098
   0.57402916  0.73706212  0.33302530
   0.42876250  0.92512878  0.21424321
   0.59553137  0.90455221  0.64038746
   0.40017773  0.76371784  0.63308128
   0.57402916  0.73706212  0.21424321
   0.76752331  0.26306758  0.57467880
   0.92876250  0.23706212  0.27363425
   0.74069583  0.09179545  0.27363425
   0.90198415  0.06454627  0.57537487
   0.76923653  0.26427490  0.45459709
   0.92876250  0.23706212  0.39241634
   0.74069583  0.09179545  0.39241634
   0.90084730  0.06339493  0.45499999
   0.76209583  0.25846212  0.33302530
   0.93587611  0.22969159  0.51556761
   0.73373161  0.09823361  0.51555682
   0.90736250  0.07039545  0.33302530
   0.76209583  0.25846212  0.21424321
   0.93037295  0.23485671  0.64010957
   0.73936539  0.09308640  0.63957964
   0.90736250  0.07039545  0.21424321
   0.77064835  0.59579417  0.57505610
   0.92876250  0.57039545  0.27363425
   0.74069583  0.42512878  0.27363425
   0.90221954  0.39710707  0.57456428
   0.76907632  0.59864906  0.45524963
   0.92876250  0.57039545  0.39241634
   0.74069583  0.42512878  0.39241634
   0.90135376  0.39645805  0.45466869
   0.76209583  0.59179545  0.33302530
   0.93639479  0.56328097  0.51521569
   0.73470833  0.43086150  0.51409639
   0.90736250  0.40372878  0.33302530
   0.76209583  0.59179545  0.21424321
   0.93238083  0.56763431  0.63817701
   0.74205395  0.42306822  0.64043566
   0.90736250  0.40372878  0.21424321
   0.76719294  0.93115462  0.57484872
   0.92876250  0.90372878  0.27363425
   0.74069583  0.75846212  0.27363425
   0.90217569  0.73128220  0.57656566
   0.76851081  0.93128979  0.45483439
   0.92876250  0.90372878  0.39241634
   0.74069583  0.75846212  0.39241634
   0.90067330  0.73041603  0.45497998
   0.76209583  0.92512878  0.33302530
   0.93529797  0.89622547  0.51585524
   0.73383529  0.76457343  0.51579757
   0.90736250  0.73706212  0.33302530
   0.76209583  0.92512878  0.21424321
   0.92975786  0.90254501  0.63999074
   0.73980960  0.76099579  0.63832261
   0.90736250  0.73706212  0.21424321
   0.50434265  0.66612917  0.70770536
   0.46817224  0.67999221  0.80883125
   0.69940766  0.64953610  0.77121191
   0.37763248  0.58655084  0.80313674
   0.51731839  0.66789910  0.87430698
   0.42251196  0.80271669  0.79665468
   0.75858528  0.72686317  0.77471186
   0.72819900  0.55675669  0.78307430
   0.34959087  0.58800029  0.76377779
   0.40303719  0.51378945  0.81216160
   0.32118043  0.59977883  0.82996849
   0.54632558  0.59691558  0.88138957
   0.57054958  0.72234255  0.87959996
   0.46517230  0.67680593  0.90329206
   0.36826563  0.81367458  0.82238466
   0.47166050  0.85831921  0.80145157
   0.39749305  0.81177835  0.75844212
   0.78446013  0.73438202  0.80766761
   0.80557462  0.71165118  0.75097371
   0.73373211  0.79556944  0.76692294
   0.68080775  0.50139157  0.78041897
   0.77623666  0.53460447  0.75996298
   0.75268918  0.56090236  0.81688922
   0.63771792  0.64083095  0.71975181