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
   0.99783239  0.16295582  0.58260892
   0.16938375  0.33320870  0.27373540
   0.00491681  0.16726826  0.45777068
   0.16938375  0.33320870  0.39251749
   0.00271708  0.16654203  0.33312645
   0.17099454  0.33626624  0.51300268
   0.00271708  0.16654203  0.21434436
   0.16085623  0.32033051  0.63199797
   0.00350949  0.50127989  0.58378256
   0.16938375  0.66654203  0.27373540
   0.00430776  0.50274259  0.45837097
   0.16938375  0.66654203  0.39251749
   0.00271708  0.49987537  0.33312645
   0.17407032  0.67258554  0.51284165
   0.00271708  0.49987537  0.21434436
   0.16047216  0.66261201  0.63088321
   0.00165501  0.83684208  0.58495422
   0.16938375  0.99987537  0.27373540
   0.00083304  0.83193143  0.45863229
   0.16938375  0.99987537  0.39251749
   0.00271708  0.83320870  0.33312645
   0.17116842  0.00100536  0.51154885
   0.00271708  0.83320870  0.21434436
   0.16075143  0.99632078  0.63191144
   0.33382995  0.16212223  0.58614259
   0.50271708  0.33320870  0.27373540
   0.33733338  0.16889825  0.45941928
   0.50271708  0.33320870  0.39251749
   0.33605041  0.16654203  0.33312645
   0.50569828  0.33645573  0.51336122
   0.33605041  0.16654203  0.21434436
   0.49072245  0.32581599  0.63257156
   0.33188728  0.49861938  0.58649126
   0.50271708  0.66654203  0.27373540
   0.33669446  0.50111710  0.45949335
   0.50271708  0.66654203  0.39251749
   0.33605041  0.49987537  0.33312645
   0.50398221  0.66761329  0.51268210
   0.33605041  0.49987537  0.21434436
   0.49186079  0.65807008  0.63261146
   0.33789751  0.83645476  0.58328486
   0.50271708  0.99987537  0.27373540
   0.33763703  0.83406929  0.45783351
   0.50271708  0.99987537  0.39251749
   0.33605041  0.83320870  0.33312645
   0.50131581  0.99830059  0.51363390
   0.33605041  0.83320870  0.21434436
   0.51243127  0.01130625  0.63261700
   0.67433984  0.17209229  0.58431608
   0.83605041  0.33320870  0.27373540
   0.66725646  0.16494982  0.45845024
   0.83605041  0.33320870  0.39251749
   0.66938375  0.16654203  0.33312645
   0.83678247  0.33279778  0.51037203
   0.66938375  0.16654203  0.21434436
   0.84220776  0.34169691  0.63021478
   0.66929624  0.49949394  0.58361687
   0.83605041  0.66654203  0.27373540
   0.67130648  0.50094182  0.45814020
   0.83605041  0.66654203  0.39251749
   0.66938375  0.49987537  0.33312645
   0.83411330  0.66518857  0.51614367
   0.66938375  0.49987537  0.21434436
   0.84268246  0.67534069  0.63670313
   0.66324534  0.83015893  0.58606061
   0.83605041  0.99987537  0.27373540
   0.67074045  0.83367233  0.45916110
   0.83605041  0.99987537  0.39251749
   0.66938375  0.83320870  0.33312645
   0.83668521  0.00173605  0.51232880
   0.66938375  0.83320870  0.21434436
   0.82437572  0.99212560  0.63210192
   0.09834598  0.26699410  0.57278569
   0.26341708  0.23917537  0.27373540
   0.07535041  0.09390870  0.27373540
   0.23314597  0.06563459  0.57389530
   0.10336512  0.26726468  0.45331748
   0.26341708  0.23917537  0.39251749
   0.07535041  0.09390870  0.39251749
   0.23588819  0.06648629  0.45285086
   0.09675041  0.26057537  0.33312645
   0.26874069  0.23243068  0.51330247
   0.06846848  0.10006880  0.51180465
   0.24201708  0.07250870  0.33312645
   0.09675041  0.26057537  0.21434436
   0.26655763  0.23736712  0.63342323
   0.07343743  0.09978384  0.63105616
   0.24201708  0.07250870  0.21434436
   0.10002380  0.60554053  0.57255074
   0.26341708  0.57250870  0.27373540
   0.07535041  0.42724203  0.27373540
   0.23322665  0.39765615  0.57480516
   0.10415417  0.60152452  0.45301172
   0.26341708  0.57250870  0.39251749
   0.07535041  0.42724203  0.39251749
   0.23521665  0.39904208  0.45341642
   0.09675041  0.59390870  0.33312645
   0.26873903  0.56570916  0.51312885
   0.06976394  0.43522963  0.51212330
   0.24201708  0.40584203  0.33312645
   0.09675041  0.59390870  0.21434436
   0.26672791  0.57446848  0.63325080
   0.08231340  0.43956525  0.63002398
   0.24201708  0.40584203  0.21434436
   0.10218083  0.93517080  0.57166698
   0.26341708  0.90584203  0.27373540
   0.07535041  0.76057537  0.27373540
   0.23706369  0.73299768  0.57314423
   0.10344599  0.93440116  0.45308105
   0.26341708  0.90584203  0.39251749
   0.07535041  0.76057537  0.39251749
   0.23634144  0.73367545  0.45275569
   0.09675041  0.92724203  0.33312645
   0.27101777  0.90015795  0.51198182
   0.06978393  0.76828170  0.51209241
   0.24201708  0.73917537  0.33312645
   0.09675041  0.92724203  0.21434436
   0.27078398  0.90873298  0.62989204
   0.08286637  0.77506986  0.63090958
   0.24201708  0.73917537  0.21434436
   0.43578963  0.26320460  0.57404179
   0.59675041  0.23917537  0.27373540
   0.40868375  0.09390870  0.27373540
   0.57151133  0.06968141  0.57425449
   0.43621310  0.26715646  0.45302641
   0.59675041  0.23917537  0.39251749
   0.40868375  0.09390870  0.39251749
   0.56939512  0.06662204  0.45258025
   0.43008375  0.26057537  0.33312645
   0.60430416  0.23420588  0.51233650
   0.40226505  0.10065129  0.51308066
   0.57535041  0.07250870  0.33312645
   0.43008375  0.26057537  0.21434436
   0.60995811  0.25113837  0.62924773
   0.39926910  0.08700633  0.63342843
   0.57535041  0.07250870  0.21434436
   0.43380290  0.59803430  0.57313372
   0.59675041  0.57250870  0.27373540
   0.40868375  0.42724203  0.27373540
   0.56555424  0.40052909  0.57294929
   0.43628512  0.59967709  0.45308288
   0.59675041  0.57250870  0.39251749
   0.40868375  0.42724203  0.39251749
   0.56843722  0.39933603  0.45349888
   0.43008375  0.59390870  0.33312645
   0.60313480  0.56508195  0.51258095
   0.40040557  0.43239465  0.51320534
   0.57535041  0.40584203  0.33312645
   0.43008375  0.59390870  0.21434436
   0.60478466  0.57533544  0.63243454
   0.40778168  0.43289574  0.63422040
   0.57535041  0.40584203  0.21434436
   0.43887939  0.93566365  0.57123736
   0.59675041  0.90584203  0.27373540
   0.40868375  0.76057537  0.27373540
   0.56578002  0.72893573  0.57371986
   0.43726413  0.93450400  0.45334524
   0.59675041  0.90584203  0.39251749
   0.40868375  0.76057537  0.39251749
   0.56855974  0.73183297  0.45342969
   0.43008375  0.92724203  0.33312645
   0.60296697  0.89876280  0.51284992
   0.40272699  0.76685757  0.51148682
   0.57535041  0.73917537  0.33312645
   0.43008375  0.92724203  0.21434436
   0.58906963  0.89616559  0.63266781
   0.41287178  0.76986508  0.63058070
   0.57535041  0.73917537  0.21434436
   0.77378416  0.27034223  0.57224908
   0.93008375  0.23917537  0.27373540
   0.74201708  0.09390870  0.27373540
   0.90032990  0.06220946  0.57189278
   0.77051315  0.26762396  0.45297487
   0.93008375  0.23917537  0.39251749
   0.74201708  0.09390870  0.39251749
   0.90159309  0.06499559  0.45341450
   0.76341708  0.26057537  0.33312645
   0.93611988  0.23169311  0.51158185
   0.73581901  0.10113628  0.51238907
   0.90868375  0.07250870  0.33312645
   0.76341708  0.26057537  0.21434436
   0.92077617  0.22620420  0.62910416
   0.74718511  0.10500972  0.63218752
   0.90868375  0.07250870  0.21434436
   0.77140588  0.59922309  0.57279690
   0.93008375  0.57250870  0.27373540
   0.74201708  0.42724203  0.27373540
   0.90658078  0.39833269  0.57255641
   0.76989013  0.60040532  0.45335658
   0.93008375  0.57250870  0.39251749
   0.74201708  0.42724203  0.39251749
   0.90289972  0.39991989  0.45257356
   0.76341708  0.59390870  0.33312645
   0.93693671  0.56733943  0.51201679
   0.73611248  0.43404249  0.51239995
   0.90868375  0.40584203  0.33312645
   0.76341708  0.59390870  0.21434436
   0.92447029  0.56292270  0.63110361
   0.73541191  0.42601379  0.63130242
   0.90868375  0.40584203  0.21434436
   0.76436177  0.93224463  0.57428917
   0.93008375  0.90584203  0.27373540
   0.74201708  0.76057537  0.27373540
   0.90304148  0.73335417  0.57550996
   0.76918536  0.93306009  0.45270212
   0.93008375  0.90584203  0.39251749
   0.74201708  0.76057537  0.39251749
   0.90224865  0.73308551  0.45279123
   0.76341708  0.92724203  0.33312645
   0.93503052  0.89841355  0.51291525
   0.73475862  0.76567213  0.51299739
   0.90868375  0.73917537  0.33312645
   0.76341708  0.92724203  0.21434436
   0.93726801  0.91224414  0.63200555
   0.73669614  0.75888022  0.63297945
   0.90868375  0.73917537  0.21434436
   0.46592578  0.63437024  0.70473481
   0.11127587  0.30182197  0.70011905
   0.11665535  0.63796097  0.70121767
   0.14718089  0.97061366  0.70451124
   0.46869760  0.27142401  0.69883877
   0.55983057  0.05535719  0.69792651
   0.87980836  0.35528358  0.70244868
   0.90697969  0.71551834  0.69711848
   0.78626123  0.95465704  0.70044484
   0.64977246  0.62616351  0.73510619
   0.42727685  0.64556350  0.79823664
   0.36363646  0.53214865  0.81147156
   0.51492739  0.66616885  0.85358488
   0.35248333  0.75219201  0.79095029
   0.69980586  0.55620474  0.76974988
   0.31378615  0.51771659  0.77837387
   0.40824345  0.46848847  0.81670289
   0.31852638  0.53682209  0.84843111
   0.55955050  0.60393760  0.86150560
   0.55663527  0.73061385  0.84570957
   0.47374712  0.67936987  0.89163268
   0.30757918  0.76182133  0.82767165
   0.39087290  0.81906987  0.78386327
   0.30169943  0.74223348  0.75768335
   0.60810652  0.60776687  0.70481811
   0.05562771  0.34128918  0.71119698
   0.13425151  0.57438265  0.71627027
   0.19127362  0.92802606  0.72363433
   0.49759753  0.20964149  0.70968554
   0.62281855  0.03224553  0.71052647
   0.89438194  0.29598479  0.72247861
   0.97318676  0.69375961  0.70571482
   0.81501197  0.89712756  0.71667292
   0.67613004  0.48543728  0.76610890
   0.77828803  0.56076731  0.75692502
   0.70157809  0.59042791  0.81006730