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
   0.00323046  0.16613254  0.58921752
   0.17070934  0.33243818  0.27170860
   0.00590018  0.16389966  0.45882202
   0.17070934  0.33243818  0.39049069
   0.00404267  0.16577151  0.33109965
   0.17395430  0.33087512  0.50622096
   0.00404267  0.16577151  0.21231756
   0.17127757  0.33244001  0.62208501
   0.00466158  0.49800516  0.58834910
   0.17070934  0.66577151  0.27170860
   0.00656868  0.49682111  0.45883708
   0.17070934  0.66577151  0.39049069
   0.00404267  0.49910485  0.33109965
   0.17304112  0.66322193  0.50626210
   0.00404267  0.49910485  0.21231756
   0.17047466  0.66576251  0.62218152
   0.00363763  0.83215479  0.58879466
   0.17070934  0.99910485  0.27170860
   0.00584538  0.83010150  0.45900511
   0.17070934  0.99910485  0.39049069
   0.00404267  0.83243818  0.33109965
   0.17153196  0.99797935  0.50597724
   0.00404267  0.83243818  0.21231756
   0.16958405  0.99987813  0.62211996
   0.33710226  0.16543950  0.58857806
   0.50404267  0.33243818  0.27170860
   0.33975692  0.16369863  0.45884041
   0.50404267  0.33243818  0.39049069
   0.33737600  0.16577151  0.33109965
   0.50618976  0.33022755  0.50621922
   0.33737600  0.16577151  0.21231756
   0.50428625  0.33161874  0.62207862
   0.33988010  0.50108631  0.58998240
   0.50404267  0.66577151  0.27170860
   0.34102148  0.49816393  0.45945873
   0.50404267  0.66577151  0.39049069
   0.33737600  0.49910485  0.33109965
   0.50660429  0.66384716  0.50983471
   0.33737600  0.49910485  0.21231756
   0.49995385  0.66750189  0.63112013
   0.33273551  0.83686145  0.58570431
   0.50404267  0.99910485  0.27170860
   0.33998980  0.82971737  0.45826665
   0.50404267  0.99910485  0.39049069
   0.33737600  0.83243818  0.33109965
   0.50651057  0.99654478  0.50623251
   0.33737600  0.83243818  0.21231756
   0.50351601  0.99888377  0.62218848
   0.67097802  0.16507868  0.58867841
   0.83737600  0.33243818  0.27170860
   0.67280880  0.16329993  0.45890863
   0.83737600  0.33243818  0.39049069
   0.67070934  0.16577151  0.33109965
   0.83984028  0.32981833  0.50602502
   0.67070934  0.16577151  0.21231756
   0.83691961  0.33235970  0.62211247
   0.67288817  0.49691648  0.58632533
   0.83737600  0.66577151  0.27170860
   0.67266942  0.49741702  0.45822147
   0.83737600  0.66577151  0.39049069
   0.67070934  0.49910485  0.33109965
   0.83985908  0.66361400  0.50656922
   0.67070934  0.49910485  0.21231756
   0.83744012  0.66456685  0.62287024
   0.66724505  0.82931163  0.58965367
   0.83737600  0.99910485  0.27170860
   0.67207284  0.82886520  0.45938590
   0.83737600  0.99910485  0.39049069
   0.67070934  0.83243818  0.33109965
   0.83873451  0.99613727  0.50630542
   0.67070934  0.83243818  0.21231756
   0.83649462  0.99801925  0.62204319
   0.10398994  0.26464157  0.57343096
   0.26474267  0.23840485  0.27170860
   0.07667600  0.09313818  0.27170860
   0.23747728  0.06627036  0.57285488
   0.10523906  0.26605392  0.45315567
   0.26474267  0.23840485  0.39049069
   0.07667600  0.09313818  0.39049069
   0.23680657  0.06489150  0.45285454
   0.09807600  0.25980485  0.33109965
   0.27252739  0.23091620  0.51378457
   0.07032473  0.09919623  0.51334118
   0.24334267  0.07173818  0.33109965
   0.09807600  0.25980485  0.21231756
   0.26595953  0.23610572  0.63751809
   0.07465379  0.09481442  0.63812010
   0.24334267  0.07173818  0.21231756
   0.10395415  0.59792391  0.57318069
   0.26474267  0.57173818  0.27170860
   0.07667600  0.42647151  0.27170860
   0.23827729  0.39903471  0.57329800
   0.10523343  0.59902344  0.45278018
   0.26474267  0.57173818  0.39049069
   0.07667600  0.42647151  0.39049069
   0.23744367  0.39827602  0.45296171
   0.09807600  0.59313818  0.33109965
   0.27239555  0.56437555  0.51401922
   0.07069364  0.43269997  0.51369313
   0.24334267  0.40507151  0.33109965
   0.09807600  0.59313818  0.21231756
   0.26434697  0.57020719  0.63825841
   0.07548599  0.42675794  0.63759978
   0.24334267  0.40507151  0.21231756
   0.10314476  0.93196879  0.57296104
   0.26474267  0.90507151  0.27170860
   0.07667600  0.75980485  0.27170860
   0.23524977  0.73312462  0.57242934
   0.10467453  0.93284942  0.45280380
   0.26474267  0.90507151  0.39049069
   0.07667600  0.75980485  0.39049069
   0.23701335  0.73131216  0.45292616
   0.09807600  0.92647151  0.33109965
   0.27164799  0.89788665  0.51284493
   0.06988571  0.76562575  0.51335135
   0.24334267  0.73840485  0.33109965
   0.09807600  0.92647151  0.21231756
   0.26334379  0.90619828  0.63789789
   0.07517964  0.76074895  0.63781008
   0.24334267  0.73840485  0.21231756
   0.43695518  0.26427339  0.57315658
   0.59807600  0.23840485  0.27170860
   0.41000934  0.09313818  0.27170860
   0.57157833  0.06568178  0.57327573
   0.43821727  0.26597130  0.45277103
   0.59807600  0.23840485  0.39049069
   0.41000934  0.09313818  0.39049069
   0.57071312  0.06442957  0.45278215
   0.43140934  0.25980485  0.33109965
   0.60532807  0.23019703  0.51333167
   0.40394779  0.09965656  0.51325040
   0.57667600  0.07173818  0.33109965
   0.43140934  0.25980485  0.21231756
   0.59926232  0.23565589  0.63767144
   0.40851760  0.09427764  0.63764804
   0.57667600  0.07173818  0.21231756
   0.43607843  0.59745357  0.57691932
   0.59807600  0.57173818  0.27170860
   0.41000934  0.42647151  0.27170860
   0.57210251  0.39588601  0.57242574
   0.43929532  0.59989658  0.45452578
   0.59807600  0.57173818  0.39049069
   0.41000934  0.42647151  0.39049069
   0.57033079  0.39803944  0.45290287
   0.43140934  0.59313818  0.33109965
   0.60611836  0.56356893  0.51396497
   0.40427755  0.43265255  0.51394482
   0.57667600  0.40507151  0.33109965
   0.43140934  0.59313818  0.21231756
   0.60416434  0.56604859  0.63145303
   0.40918227  0.42530841  0.63840856
   0.57667600  0.40507151  0.21231756
   0.43629966  0.93436761  0.57223573
   0.59807600  0.90507151  0.27170860
   0.41000934  0.75980485  0.27170860
   0.57154669  0.73280439  0.57695998
   0.43837570  0.93271079  0.45287002
   0.59807600  0.90507151  0.39049069
   0.41000934  0.75980485  0.39049069
   0.56997756  0.73053851  0.45444179
   0.43140934  0.92647151  0.33109965
   0.60514141  0.89711495  0.51394583
   0.40337274  0.76630298  0.51330979
   0.57667600  0.73840485  0.33109965
   0.43140934  0.92647151  0.21231756
   0.59854259  0.90493837  0.63843702
   0.40369790  0.76633431  0.63141591
   0.57667600  0.73840485  0.21231756
   0.77029234  0.26448137  0.57287804
   0.93140934  0.23840485  0.27170860
   0.74334267  0.09313818  0.27170860
   0.90459787  0.06545990  0.57351462
   0.77231299  0.26524250  0.45276307
   0.93140934  0.23840485  0.39049069
   0.74334267  0.09313818  0.39049069
   0.90366460  0.06449462  0.45316369
   0.76474267  0.25980485  0.33109965
   0.93908329  0.23046181  0.51396115
   0.73683477  0.09903039  0.51374676
   0.91000934  0.07173818  0.33109965
   0.76474267  0.25980485  0.21231756
   0.93291261  0.23636385  0.63812972
   0.74219965  0.09406912  0.63769618
   0.91000934  0.07173818  0.21231756
   0.77379108  0.59717827  0.57261666
   0.93140934  0.57173818  0.27170860
   0.74334267  0.42647151  0.27170860
   0.90486953  0.39885091  0.57280994
   0.77188814  0.59951909  0.45306548
   0.93140934  0.57173818  0.39049069
   0.74334267  0.42647151  0.39049069
   0.90442319  0.39739916  0.45281036
   0.76474267  0.59313818  0.33109965
   0.93954946  0.56416490  0.51334007
   0.73791930  0.43172583  0.51194797
   0.91000934  0.40507151  0.33109965
   0.76474267  0.59313818  0.21231756
   0.93431458  0.56963200  0.63712336
   0.74460837  0.42483986  0.63858608
   0.91000934  0.40507151  0.21231756
   0.77012624  0.93137547  0.57320072
   0.93140934  0.90507151  0.27170860
   0.74334267  0.75980485  0.27170860
   0.90510472  0.73257843  0.57375995
   0.77147030  0.93232370  0.45298326
   0.93140934  0.90507151  0.39049069
   0.74334267  0.75980485  0.39049069
   0.90371168  0.73152799  0.45290168
   0.76474267  0.92647151  0.33109965
   0.93864126  0.89718208  0.51390011
   0.73696288  0.76527706  0.51388649
   0.91000934  0.73840485  0.33109965
   0.76474267  0.92647151  0.21231756
   0.93295216  0.90354731  0.63775799
   0.74334719  0.76066540  0.63784842
   0.91000934  0.73840485  0.21231756
   0.49950009  0.65899911  0.70579517
   0.47240595  0.66512049  0.83235902
   0.63615679  0.64774990  0.80146032
   0.39311252  0.56276119  0.81685320
   0.49635519  0.66128521  0.90428344
   0.41987403  0.78258364  0.81222815
   0.69289577  0.72801904  0.79147622
   0.67885725  0.55630991  0.80430100
   0.37821746  0.56188863  0.77454404
   0.42138024  0.49227290  0.82904680
   0.32639036  0.57149564  0.83765250
   0.52849939  0.59325830  0.91657485
   0.54298210  0.72045987  0.91501800
   0.43177620  0.66787660  0.92650386
   0.35229577  0.78770414  0.82996723
   0.45987485  0.84433072  0.82384523
   0.41151766  0.78739988  0.77030662
   0.74449134  0.73539334  0.81821651
   0.72270863  0.71751555  0.75599659
   0.65821457  0.79582753  0.79111712
   0.63309768  0.49796837  0.81188403
   0.71140529  0.53767961  0.76982226
   0.72893175  0.55905265  0.83245633
   0.57952836  0.61906582  0.71817519