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
   0.00071643  0.16379300  0.59194395
   0.16718022  0.33064787  0.27427613
   0.00052317  0.16390857  0.46146023
   0.16718022  0.33064787  0.39305822
   0.00051355  0.16398120  0.33366718
   0.16849076  0.33092494  0.50879717
   0.00051355  0.16398120  0.21488509
   0.16809816  0.33104925  0.62458497
   0.00180292  0.49553894  0.59035984
   0.16718022  0.66398120  0.27427613
   0.00084563  0.49721354  0.46135270
   0.16718022  0.66398120  0.39305822
   0.00051355  0.49731454  0.33366718
   0.16707506  0.66372644  0.50881875
   0.00051355  0.49731454  0.21488509
   0.16687100  0.66398367  0.62458406
   0.99921928  0.82978272  0.59187387
   0.16718022  0.99731454  0.27427613
   0.00004696  0.83036115  0.46178447
   0.16718022  0.99731454  0.39305822
   0.00051355  0.83064787  0.33366718
   0.16605560  0.99783373  0.50865275
   0.00051355  0.83064787  0.21488509
   0.16637558  0.99709930  0.62475730
   0.33321944  0.16366278  0.59143800
   0.50051355  0.33064787  0.27427613
   0.33405013  0.16391457  0.46146250
   0.50051355  0.33064787  0.39305822
   0.33384688  0.16398120  0.33366718
   0.50058434  0.33064424  0.50877339
   0.33384688  0.16398120  0.21488509
   0.50044893  0.32996704  0.62464195
   0.33690950  0.50013876  0.59246110
   0.50051355  0.66398120  0.27427613
   0.33518194  0.49844659  0.46211814
   0.50051355  0.66398120  0.39305822
   0.33384688  0.49731454  0.33366718
   0.50028555  0.66354668  0.51261732
   0.33384688  0.49731454  0.21488509
   0.50019827  0.66559724  0.63411570
   0.32982836  0.83406289  0.58841247
   0.50051355  0.99731454  0.27427613
   0.33424021  0.83003495  0.46084394
   0.50051355  0.99731454  0.39305822
   0.33384688  0.83064787  0.33366718
   0.50055540  0.99710441  0.50879833
   0.33384688  0.83064787  0.21488509
   0.49970763  0.99735142  0.62477095
   0.66695027  0.16351569  0.59120239
   0.83384688  0.33064787  0.27427613
   0.66718737  0.16354482  0.46148976
   0.83384688  0.33064787  0.39305822
   0.66718022  0.16398120  0.33366718
   0.83451649  0.32972672  0.50850901
   0.66718022  0.16398120  0.21488509
   0.83398048  0.32966915  0.62448577
   0.67021218  0.49407561  0.58872903
   0.83384688  0.66398120  0.27427613
   0.66728897  0.49802449  0.46096374
   0.83384688  0.66398120  0.39305822
   0.66718022  0.49731454  0.33366718
   0.83438452  0.66430664  0.50979184
   0.66718022  0.49731454  0.21488509
   0.83297027  0.66169382  0.62702116
   0.66319210  0.82936085  0.59138733
   0.83384688  0.99731454  0.27427613
   0.66616559  0.82880927  0.46182332
   0.83384688  0.99731454  0.39305822
   0.66718022  0.83064787  0.33366718
   0.83306080  0.99637731  0.50877930
   0.66718022  0.83064787  0.21488509
   0.83295152  0.99695528  0.62448726
   0.10037337  0.26317445  0.57595755
   0.26121355  0.23661454  0.27427613
   0.07314688  0.09134787  0.27427613
   0.23372422  0.06438103  0.57550601
   0.10145268  0.26455612  0.45563420
   0.26121355  0.23661454  0.39305822
   0.07314688  0.09134787  0.39305822
   0.23267445  0.06352535  0.45542098
   0.09454688  0.25801454  0.33366718
   0.26820195  0.22970842  0.51623253
   0.06612835  0.09813570  0.51621549
   0.23981355  0.06994787  0.33366718
   0.09454688  0.25801454  0.21488509
   0.26227638  0.23454744  0.64032477
   0.07129113  0.09285318  0.64083489
   0.23981355  0.06994787  0.21488509
   0.10059528  0.59624414  0.57544888
   0.26121355  0.56994787  0.27427613
   0.07314688  0.42468120  0.27427613
   0.23465554  0.39779062  0.57569736
   0.10123155  0.59761822  0.45523405
   0.26121355  0.56994787  0.39305822
   0.07314688  0.42468120  0.39305822
   0.23353797  0.39686551  0.45547340
   0.09454688  0.59134787  0.33366718
   0.26836201  0.56351786  0.51644850
   0.06658532  0.43139325  0.51603416
   0.23981355  0.40328120  0.33366718
   0.09454688  0.59134787  0.21488509
   0.26084066  0.56913484  0.64088597
   0.07230354  0.42481136  0.64025236
   0.23981355  0.40328120  0.21488509
   0.09924317  0.92996404  0.57559565
   0.26121355  0.90328120  0.27427613
   0.07314688  0.75801454  0.27427613
   0.23083669  0.73189623  0.57473093
   0.10055350  0.93148885  0.45535941
   0.26121355  0.90328120  0.39305822
   0.07314688  0.75801454  0.39305822
   0.23296283  0.72998487  0.45539419
   0.09454688  0.92468120  0.33366718
   0.26730053  0.89680647  0.51502276
   0.06537489  0.76421025  0.51601720
   0.23981355  0.73661454  0.33366718
   0.09454688  0.92468120  0.21488509
   0.25982758  0.90419664  0.64077365
   0.07141906  0.75889331  0.64078828
   0.23981355  0.73661454  0.21488509
   0.43281756  0.26279962  0.57578243
   0.59454688  0.23661454  0.27427613
   0.40648022  0.09134787  0.27427613
   0.56742002  0.06450149  0.57570028
   0.43420473  0.26455691  0.45531158
   0.59454688  0.23661454  0.39305822
   0.40648022  0.09134787  0.39305822
   0.56663674  0.06306839  0.45529420
   0.42788022  0.25801454  0.33366718
   0.60111940  0.22909031  0.51584825
   0.39969825  0.09839623  0.51580287
   0.57314688  0.06994787  0.33366718
   0.42788022  0.25801454  0.21488509
   0.59542737  0.23415077  0.64023831
   0.40452391  0.09293381  0.64039020
   0.57314688  0.06994787  0.21488509
   0.43289519  0.59619067  0.57973821
   0.59454688  0.56994787  0.27427613
   0.40648022  0.42468120  0.27427613
   0.56820716  0.39410930  0.57487970
   0.43518586  0.59849728  0.45698279
   0.59454688  0.56994787  0.39305822
   0.40648022  0.42468120  0.39305822
   0.56640787  0.39665422  0.45543481
   0.42788022  0.59134787  0.33366718
   0.60191494  0.56238463  0.51634805
   0.40018820  0.43170225  0.51657751
   0.57314688  0.40328120  0.33366718
   0.42788022  0.59134787  0.21488509
   0.60009004  0.56320736  0.63379260
   0.40552729  0.42407372  0.64093392
   0.57314688  0.40328120  0.21488509
   0.43241653  0.93272459  0.57483701
   0.59454688  0.90328120  0.27427613
   0.40648022  0.75801454  0.27427613
   0.56715956  0.73167655  0.57944482
   0.43441008  0.93127853  0.45536839
   0.59454688  0.90328120  0.39305822
   0.40648022  0.75801454  0.39305822
   0.56582462  0.72908853  0.45712240
   0.42788022  0.92468120  0.33366718
   0.60089600  0.89617707  0.51621432
   0.39901858  0.76497767  0.51596470
   0.57314688  0.73661454  0.33366718
   0.42788022  0.92468120  0.21488509
   0.59452763  0.90442349  0.64103760
   0.39900434  0.76284568  0.63363640
   0.57314688  0.73661454  0.21488509
   0.76660031  0.26259632  0.57527905
   0.92788022  0.23661454  0.27427613
   0.73981355  0.09134787  0.27427613
   0.90111291  0.06424172  0.57599496
   0.76821104  0.26395236  0.45520843
   0.92788022  0.23661454  0.39305822
   0.73981355  0.09134787  0.39305822
   0.89990820  0.06302837  0.45561210
   0.76121355  0.25801454  0.33366718
   0.93480705  0.22943486  0.51610310
   0.73269723  0.09796802  0.51616017
   0.90648022  0.06994787  0.33366718
   0.76121355  0.25801454  0.21488509
   0.92952640  0.23435432  0.64076952
   0.73842063  0.09275882  0.64020746
   0.90648022  0.06994787  0.21488509
   0.76960077  0.59533280  0.57586924
   0.92788022  0.56994787  0.27427613
   0.73981355  0.42468120  0.27427613
   0.90133621  0.39652579  0.57514906
   0.76813905  0.59835905  0.45597768
   0.92788022  0.56994787  0.39305822
   0.73981355  0.42468120  0.39305822
   0.90033062  0.39614434  0.45528813
   0.76121355  0.59134787  0.33366718
   0.93534323  0.56298632  0.51584090
   0.73363800  0.43057339  0.51481252
   0.90648022  0.40328120  0.33366718
   0.76121355  0.59134787  0.21488509
   0.93173625  0.56696841  0.63852823
   0.74120248  0.42247768  0.64105219
   0.90648022  0.40328120  0.21488509
   0.76621517  0.93108100  0.57539806
   0.92788022  0.90328120  0.27427613
   0.73981355  0.75801454  0.27427613
   0.90119935  0.73085013  0.57750090
   0.76752432  0.93094515  0.45545143
   0.92788022  0.90328120  0.39305822
   0.73981355  0.75801454  0.39305822
   0.89966051  0.73004537  0.45567275
   0.76121355  0.92468120  0.33366718
   0.93418355  0.89590661  0.51650695
   0.73279276  0.76433889  0.51643460
   0.90648022  0.73661454  0.33366718
   0.76121355  0.92468120  0.21488509
   0.92869309  0.90221091  0.64073499
   0.73863040  0.76110592  0.63848067
   0.90648022  0.73661454  0.21488509
   0.50595684  0.66850586  0.70834210
   0.46676100  0.68494945  0.80098867
   0.72049129  0.65013150  0.76112911
   0.37247247  0.59448072  0.79856459
   0.52430613  0.67010373  0.86431483
   0.42339128  0.80942771  0.79146352
   0.78048178  0.72647788  0.76912374
   0.74464625  0.55690562  0.77599874
   0.34004868  0.59670418  0.76018904
   0.39692285  0.52096163  0.80653319
   0.31944379  0.60920656  0.82740716
   0.55226765  0.59813468  0.86966114
   0.57973874  0.72297011  0.86779395
   0.47630434  0.67978237  0.89555479
   0.37358891  0.82233139  0.81985714
   0.47558905  0.86298204  0.79398702
   0.39281818  0.81990450  0.75448729
   0.79778306  0.73404492  0.80415131
   0.83319662  0.70969639  0.74929942
   0.75890462  0.79548341  0.75885822
   0.69671110  0.50253264  0.76993061
   0.79784712  0.53357942  0.75667656
   0.76060832  0.56151893  0.81170018
   0.65711444  0.64808600  0.72027735