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
   0.99945941  0.16262323  0.59330716
   0.16541566  0.32975272  0.27555990
   0.99783466  0.16391303  0.46277933
   0.16541566  0.32975272  0.39434199
   0.99874899  0.16308605  0.33495095
   0.16575899  0.33094985  0.51008528
   0.99874899  0.16308605  0.21616886
   0.16650845  0.33035386  0.62583495
   0.00037360  0.49430584  0.59136521
   0.16541566  0.66308605  0.27555990
   0.99798411  0.49740976  0.46261051
   0.16541566  0.66308605  0.39434199
   0.99874899  0.49641939  0.33495095
   0.16409203  0.66397870  0.51009708
   0.99874899  0.49641939  0.21616886
   0.16506917  0.66309425  0.62578533
   0.99701010  0.82859668  0.59341347
   0.16541566  0.99641939  0.27555990
   0.99714775  0.83049098  0.46317415
   0.16541566  0.99641939  0.39434199
   0.99874899  0.82975272  0.33495095
   0.16331743  0.99776092  0.50999050
   0.99874899  0.82975272  0.21616886
   0.16477134  0.99570989  0.62607597
   0.33127803  0.16277442  0.59286797
   0.49874899  0.32975272  0.27555990
   0.33119673  0.16402254  0.46277355
   0.49874899  0.32975272  0.39434199
   0.33208232  0.16308605  0.33495095
   0.49778163  0.33085258  0.51005047
   0.33208232  0.16308605  0.21616886
   0.49853026  0.32914119  0.62592361
   0.33542420  0.49966499  0.59370045
   0.49874899  0.66308605  0.27555990
   0.33226217  0.49858792  0.46344784
   0.49874899  0.66308605  0.39434199
   0.33208232  0.49641939  0.33495095
   0.49712619  0.66339643  0.51400862
   0.33208232  0.49641939  0.21616886
   0.50032047  0.66464491  0.63561348
   0.32837478  0.83266360  0.58976655
   0.49874899  0.99641939  0.27555990
   0.33136542  0.83019375  0.46213258
   0.49874899  0.99641939  0.39434199
   0.33208232  0.82975272  0.33495095
   0.49757781  0.99738422  0.51008124
   0.33208232  0.82975272  0.21616886
   0.49780344  0.99658524  0.62606218
   0.66493639  0.16273419  0.59246438
   0.83208232  0.32975272  0.27555990
   0.66437666  0.16366726  0.46278033
   0.83208232  0.32975272  0.39434199
   0.66541566  0.16308605  0.33495095
   0.83185460  0.32968091  0.50975101
   0.66541566  0.16308605  0.21616886
   0.83251092  0.32832387  0.62567243
   0.66887418  0.49265518  0.58993088
   0.83208232  0.66308605  0.27555990
   0.66459875  0.49832822  0.46233488
   0.83208232  0.66308605  0.39434199
   0.66541566  0.49641939  0.33495095
   0.83164724  0.66465297  0.51140316
   0.66541566  0.49641939  0.21616886
   0.83073534  0.66025731  0.62909662
   0.66116563  0.82938546  0.59225416
   0.83208232  0.99641939  0.27555990
   0.66321196  0.82878130  0.46304203
   0.83208232  0.99641939  0.39434199
   0.66541566  0.82975272  0.33495095
   0.83022394  0.99649733  0.51001624
   0.66541566  0.82975272  0.21616886
   0.83117998  0.99642330  0.62570929
   0.09856508  0.26244088  0.57722085
   0.25944899  0.23571939  0.27555990
   0.07138232  0.09045272  0.27555990
   0.23184769  0.06343636  0.57683157
   0.09955949  0.26380722  0.45687346
   0.25944899  0.23571939  0.39434199
   0.07138232  0.09045272  0.39434199
   0.23060839  0.06284228  0.45670420
   0.09278232  0.25711939  0.33495095
   0.26603923  0.22910453  0.51745651
   0.06403017  0.09760544  0.51765264
   0.23804899  0.06905272  0.33495095
   0.09278232  0.25711939  0.21616886
   0.26043481  0.23376829  0.64172811
   0.06960980  0.09187256  0.64219229
   0.23804899  0.06905272  0.21616886
   0.09891585  0.59540425  0.57658298
   0.25944899  0.56905272  0.27555990
   0.07138232  0.42378605  0.27555990
   0.23284467  0.39716858  0.57689704
   0.09923061  0.59691562  0.45646099
   0.25944899  0.56905272  0.39434199
   0.07138232  0.42378605  0.39434199
   0.23158512  0.39616025  0.45672924
   0.09278232  0.59045272  0.33495095
   0.26634524  0.56308901  0.51766314
   0.06453116  0.43073990  0.51720467
   0.23804899  0.40238605  0.33495095
   0.09278232  0.59045272  0.21616886
   0.25908751  0.56859867  0.64219975
   0.07071232  0.42383808  0.64157865
   0.23804899  0.40238605  0.21616886
   0.09729238  0.92896166  0.57691296
   0.25944899  0.90238605  0.27555990
   0.07138232  0.75711939  0.27555990
   0.22863015  0.73128203  0.57588173
   0.09849298  0.93080857  0.45663722
   0.25944899  0.90238605  0.39434199
   0.07138232  0.75711939  0.39434199
   0.23093757  0.72932123  0.45662820
   0.09278232  0.92378605  0.33495095
   0.26512679  0.89626638  0.51611167
   0.06311948  0.76350250  0.51735013
   0.23804899  0.73571939  0.33495095
   0.09278232  0.92378605  0.21616886
   0.25806948  0.90319582  0.64221153
   0.06953877  0.75796548  0.64227738
   0.23804899  0.73571939  0.21616886
   0.43074874  0.26206273  0.57709536
   0.59278232  0.23571939  0.27555990
   0.40471566  0.09045272  0.27555990
   0.56534086  0.06391135  0.57691256
   0.43219846  0.26384972  0.45658185
   0.59278232  0.23571939  0.39434199
   0.40471566  0.09045272  0.39434199
   0.56459855  0.06238780  0.45655022
   0.42611566  0.25711939  0.33495095
   0.59901507  0.22853695  0.51710654
   0.39757349  0.09776607  0.51707910
   0.57138232  0.06905272  0.33495095
   0.42611566  0.25711939  0.21616886
   0.59350989  0.23339820  0.64152175
   0.40252706  0.09226190  0.64176128
   0.57138232  0.06905272  0.21616886
   0.43130357  0.59555922  0.58114765
   0.59278232  0.56905272  0.27555990
   0.40471566  0.42378605  0.27555990
   0.56625949  0.39322094  0.57610667
   0.43313113  0.59779762  0.45821129
   0.59278232  0.56905272  0.39434199
   0.40471566  0.42378605  0.39434199
   0.56444640  0.39596161  0.45670077
   0.42611566  0.59045272  0.33495095
   0.59981324  0.56179249  0.51753958
   0.39814353  0.43122711  0.51789386
   0.57138232  0.40238605  0.33495095
   0.42611566  0.59045272  0.21616886
   0.59805289  0.56178675  0.63496238
   0.40369980  0.42345637  0.64219659
   0.57138232  0.40238605  0.21616886
   0.43047497  0.93190309  0.57613766
   0.59278232  0.90238605  0.27555990
   0.40471566  0.75711939  0.27555990
   0.56496600  0.73111263  0.58068724
   0.43242727  0.93056239  0.45661758
   0.59278232  0.90238605  0.39434199
   0.40471566  0.75711939  0.39434199
   0.56374815  0.72836354  0.45846271
   0.42611566  0.92378605  0.33495095
   0.59877330  0.89570813  0.51734857
   0.39684151  0.76431502  0.51729216
   0.57138232  0.73571939  0.33495095
   0.42611566  0.92378605  0.21616886
   0.59252015  0.90416604  0.64233789
   0.39665756  0.76110136  0.63474664
   0.57138232  0.73571939  0.21616886
   0.76475429  0.26165379  0.57647956
   0.92611566  0.23571939  0.27555990
   0.73804899  0.09045272  0.27555990
   0.89937043  0.06363263  0.57723513
   0.76616007  0.26330730  0.45643111
   0.92611566  0.23571939  0.39434199
   0.73804899  0.09045272  0.39434199
   0.89803000  0.06229524  0.45683630
   0.75944899  0.25711939  0.33495095
   0.93266893  0.22892138  0.51717408
   0.73062845  0.09743684  0.51736687
   0.90471566  0.06905272  0.33495095
   0.75944899  0.25711939  0.21616886
   0.92783330  0.23334956  0.64208942
   0.73653112  0.09210368  0.64146311
   0.90471566  0.06905272  0.21616886
   0.76750561  0.59441007  0.57749554
   0.92611566  0.56905272  0.27555990
   0.73804899  0.42378605  0.27555990
   0.89956955  0.39536323  0.57631861
   0.76626451  0.59777904  0.45743378
   0.92611566  0.56905272  0.39434199
   0.73804899  0.42378605  0.39434199
   0.89828433  0.39551694  0.45652701
   0.75944899  0.59045272  0.33495095
   0.93324012  0.56239703  0.51709131
   0.73149735  0.42999717  0.51624480
   0.90471566  0.40238605  0.33495095
   0.75944899  0.59045272  0.21616886
   0.93044708  0.56563661  0.63923066
   0.73949953  0.42129659  0.64228525
   0.90471566  0.40238605  0.21616886
   0.76425964  0.93093377  0.57649672
   0.92611566  0.90238605  0.27555990
   0.73804899  0.75711939  0.27555990
   0.89924667  0.72998597  0.57937138
   0.76555132  0.93025588  0.45668551
   0.92611566  0.90238605  0.39434199
   0.73804899  0.75711939  0.39434199
   0.89763492  0.72930406  0.45705828
   0.75944899  0.92378605  0.33495095
   0.93195469  0.89526887  0.51781037
   0.73070770  0.76386980  0.51770865
   0.90471566  0.73571939  0.33495095
   0.75944899  0.92378605  0.21616886
   0.92656356  0.90154272  0.64222350
   0.73627200  0.76132618  0.63879680
   0.90471566  0.73571939  0.21616886
   0.50918521  0.67325923  0.70961556
   0.46393853  0.69486393  0.78530349
   0.76265854  0.65132230  0.74096350
   0.36215244  0.61034049  0.78942029
   0.53828160  0.67451299  0.84433052
   0.42514990  0.82284974  0.78108121
   0.82427478  0.72570730  0.75794749
   0.77754075  0.55720347  0.76184761
   0.32096429  0.61411196  0.75301154
   0.38469415  0.53530599  0.79527639
   0.31597050  0.62806202  0.82228449
   0.56415178  0.60057287  0.84620429
   0.59811706  0.72422523  0.84418192
   0.49856840  0.68573526  0.88008026
   0.38423549  0.83964501  0.81480209
   0.48344615  0.87230769  0.77905791
   0.38346844  0.83615681  0.74657762
   0.82442892  0.73337071  0.79711871
   0.88844062  0.70578681  0.74595083
   0.80924965  0.79531135  0.74272877
   0.72851782  0.50481477  0.74895391
   0.84106804  0.53152932  0.75010371
   0.77644661  0.56275208  0.80132211
   0.69590748  0.66259609  0.72132842