Fig. 2a:
Ti    22.0     0.00000     0.00000     0.01455
H     1.0     0.00000     1.85751    -0.16011
H     1.0     0.00000    -1.85751    -0.16011

Fig 2b:
C     6.0     0.00000     0.00000     0.00000
C     6.0     0.00000     0.00000     1.33420
H     1.0     0.92095     0.00000    -0.56413
H     1.0    -0.92095     0.00000    -0.56413
H     1.0     0.92095     0.00000     1.89833
H     1.0    -0.92095     0.00000     1.89833

Fig 2c:
Si    14.0     0.00000     0.00000     0.00000
H     1.0     0.85112     0.85112     0.85112
H     1.0    -0.85112    -0.85112     0.85112
H     1.0    -0.85112     0.85112    -0.85112
H     1.0     0.85112    -0.85112    -0.85112

Fig 2d:
Ti    22.0    -0.75328    -0.00028     0.00010
C     6.0     1.15258     0.74494    -0.00086
C     6.0     1.15389    -0.74442     0.00001
H     1.0    -1.57672     0.00186     1.53734
H     1.0    -1.58794    -0.00135    -1.53226
H     1.0     1.47334     1.24414    -0.91146
H     1.0     1.47338     1.24461     0.90945
H     1.0     1.47648    -1.24261     0.91041
H     1.0     1.47472    -1.24349    -0.91062

Fig 2e:
C     6.0     0.00000     0.00000     0.00000
C     6.0     0.00000     0.00000     1.47230
Ti    22.0     1.94598     0.00000     0.66971
H     1.0    -0.29841    -0.91292    -0.50901
H     1.0    -0.28919     0.91361    -0.51308
H     1.0    -0.30839     0.91870     1.96470
H     1.0    -0.35958    -0.89759     1.96888
H     1.0     2.73996    -1.53409     0.41951
H     1.0     2.72915     1.54487     0.45418
Si    14.0     2.12669    -0.32911     3.80391
H     1.0     1.20298     0.74146     4.19473
H     1.0     2.76619    -0.00219     2.48145
H     1.0     3.29348    -0.36718     4.70299
H     1.0     1.48851    -1.64853     3.73042

Fig 2f:
C     6.0     0.00000     0.00000     0.00000
C     6.0     0.00000     0.00000     1.46720
Ti    22.0     1.97067     0.00000     0.60347
Si    14.0     2.30005    -0.00351     3.29852
H     1.0    -0.27693    -0.91406    -0.51838
H     1.0    -0.27712     0.91390    -0.51856
H     1.0    -0.34887    -0.90523     1.95508
H     1.0    -0.34806     0.90568     1.95504
H     1.0     2.41857    -1.14752     2.33255
H     1.0     2.70599    -1.48744     0.08798
H     1.0     2.70536     1.48863     0.09053
H     1.0     3.53202    -0.00516     4.10688
H     1.0     1.11085    -0.00384     4.15427
H     1.0     2.42006     1.14291     2.33554

Fig 2g:
C     6.0     0.00000     0.00000     0.00000
C     6.0     0.00000     0.00000     1.47080
Ti    22.0     1.95546     0.00000     0.64183
Si    14.0     2.31328    -0.45634     3.47019
H     1.0    -0.28919    -0.91510    -0.51043
H     1.0    -0.28039     0.91144    -0.52092
H     1.0    -0.38705    -0.88643     1.96349
H     1.0    -0.29691     0.92467     1.95906
H     1.0     2.15538    -1.63643     2.58905
H     1.0     2.84038    -1.42768     0.16633
H     1.0     2.61907     1.56791     0.30430
H     1.0     3.53009    -0.59407     4.28719
H     1.0     1.13594    -0.15624     4.29001
H     1.0     2.62211     0.64869     2.49765

Fig 2h:
C     6.0     0.00000     0.00000     0.00000
C     6.0     0.00000     0.00000     1.46967
Ti    22.0     2.02424     0.00000     0.40507
Si    14.0     1.80765    -0.17259     2.87880
H     1.0    -0.28995    -0.91347    -0.51179
H     1.0    -0.30152     0.91703    -0.49820
H     1.0    -0.46390    -0.86691     1.93421
H     1.0    -0.33371     0.92523     1.92836
H     1.0     2.34942    -1.19408     1.72081
H     1.0     2.69724    -1.40954    -0.32716
H     1.0     2.73766     1.50968    -0.07396
H     1.0     2.67777    -0.90378     3.83621
H     1.0     0.85379     0.48616     3.81066
H     1.0     2.59709     0.90750     2.12531

Fig 2i:
C     6.0     0.00000     0.00000     0.00000
C     6.0     0.00000     0.00000     1.51570
Ti    22.0     2.04070     0.00000     0.18316
Si    14.0     1.54489    -0.42358     2.66192
H     1.0    -0.39984    -0.89015    -0.47502
H     1.0    -0.33956     0.92668    -0.45531
H     1.0    -0.62185    -0.82319     1.87698
H     1.0    -0.35549     0.94501     1.91810
H     1.0     1.93691    -1.56678     0.94415
H     1.0     2.87280    -0.24317    -1.34381
H     1.0     2.09440     1.62669     0.77810
H     1.0     1.56461    -1.76676     3.25667
H     1.0     1.42732     0.53740     3.78398
H     1.0     2.83123     0.05677     1.97176

Fig 2j:
C     6.0     0.46725    -1.51614     0.31695
C     6.0    -0.90428    -1.17315    -0.30196
Ti    22.0     1.13445     0.38133    -0.03025
Si    14.0    -1.67358     0.56202     0.04934
H     1.0     0.41127    -1.70885     1.38990
H     1.0     0.99250    -2.31658    -0.19858
H     1.0    -1.65722    -1.83623     0.13305
H     1.0    -0.90245    -1.34338    -1.37624
H     1.0     1.38451     1.15190     1.49626
H     1.0     2.68112     0.28213    -0.79289
H     1.0     0.32219     1.01616    -1.42968
H     1.0    -2.61542     0.42162     1.17883
H     1.0    -2.34323     1.16549    -1.10764
H     1.0    -0.58419     1.44949     0.60678

Fig 2k:
C     6.0     0.00000     0.00000     0.00000
C     6.0     0.00000     0.00000     1.54080
Ti    22.0     1.99890     0.00000    -0.53052
Si    14.0     1.01141     1.48621     2.12515
H     1.0    -0.47177     0.89608    -0.41784
H     1.0    -0.47653    -0.88238    -0.43622
H     1.0    -1.01677     0.06060     1.93805
H     1.0     0.42742    -0.92420     1.93226
H     1.0     2.43231     1.48604    -1.27898
H     1.0     2.10495    -1.15771    -1.79665
H     1.0     2.95873    -0.68521     0.73495
H     1.0     2.11026     1.62321     1.11023
H     1.0     1.62396     1.34860     3.45777
H     1.0     0.22215     2.72935     2.03312

Fig 2l:
C     6.0     0.00000     0.00000     0.00000
C     6.0     0.00000     0.00000     1.53940
Ti    22.0     2.26199     0.00000    -0.28365
Si    14.0     0.98399     1.52691     2.02113
H     1.0    -0.19491     0.99029    -0.43160
H     1.0    -0.81226    -0.63076    -0.36898
H     1.0    -1.00627    -0.01126     1.96467
H     1.0     0.49796    -0.89862     1.91565
H     1.0     2.90730     0.74599    -1.76068
H     1.0     0.83756    -0.84884    -0.64791
H     1.0     3.16153    -1.01623     0.86297
H     1.0     2.19694     1.50541     1.10849
H     1.0     1.51048     1.60041     3.39357
H     1.0     0.26208     2.75549     1.64571

Fig 2m:
C     6.0     0.00000     0.00000     0.00000
C     6.0     0.00000     0.00000     1.53692
Ti    22.0     2.69344     0.00000     0.08633
Si    14.0     1.10140     1.40473     2.14497
H     1.0    -0.04045     0.99948    -0.43191
H     1.0    -0.85125    -0.55266    -0.39632
H     1.0    -1.01490     0.11485     1.92151
H     1.0     0.36845    -0.95477     1.91449
H     1.0     3.31671     0.73100    -1.46679
H     1.0     0.83295    -0.57519    -0.46180
H     1.0     2.98004    -1.48783     1.10494
H     1.0     2.52619     1.27445     1.58528
H     1.0     1.32002     1.43052     3.60087
H     1.0     0.58887     2.69834     1.65661

Fig 2n:
C     6.0     2.22770    -1.31559     0.24591
C     6.0     2.10510     0.04018    -0.45865
Ti    22.0    -1.61814    -0.27378    -0.04059
Si    14.0     0.63320     1.07832     0.14873
H     1.0     2.29794    -1.19808     1.32688
H     1.0     3.11462    -1.85287    -0.08776
H     1.0     3.01469     0.62483    -0.30460
H     1.0     2.00714    -0.10444    -1.53570
H     1.0    -1.45196    -1.41704     1.22798
H     1.0     1.36534    -1.95041     0.04064
H     1.0    -1.46083    -0.92722    -1.62176
H     1.0    -2.84307     0.90975     0.17370
H     1.0     0.52275     2.33646    -0.63579
H     1.0     0.83760     1.45059     1.57492

Fig 2o:
C     6.0     0.00000     0.00000     0.00000
C     6.0     0.00000     0.00000     1.53350
Si    14.0     1.73746     0.00000     2.26971
H     1.0     1.68863     0.00050     3.74790
H     1.0     2.47762    -1.20015     1.81872
H     1.0     2.47545     1.20002     1.81942
H     1.0    -1.01460    -0.00027    -0.39616
H     1.0     0.50793     0.87970    -0.39389
H     1.0     0.50827    -0.87947    -0.39395
H     1.0    -0.53698    -0.87394     1.90667
H     1.0    -0.53742     0.87367     1.90667