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adf:tio2structures
73

C       2.71274977       2.05425269       5.15593661
C       1.69795838       1.42346311       5.89739173
H      -1.06545116       2.67431321       4.14498868
H       0.78515173       3.78680140       2.83911305
H       3.20212059       3.39666242       3.48505620
H       3.78131123       1.88662663       5.42916159
H       1.95432242       0.75257913       6.74437141
C      -0.79705337       1.00746836       6.28726106
C      -2.11359833       0.90563539       5.53809146
C      -2.11538426       0.39432235       4.20066776
C      -3.34114521       0.28735191       3.51699475
C      -4.55233636       0.68314153       4.14650209
C      -4.54081914       1.19689652       5.47084970
C      -3.32718424       1.32190794       6.17347110
H      -1.16375590       0.08668561       3.71387643
H      -3.36054275      -0.10904673       2.47500208
H      -5.51647820       0.59326506       3.59758874
H      -5.49642731       1.50406378       5.95754956
H      -3.31015899       1.71687775       7.21329789
C      -0.60348984       0.61717744       7.60340381
C      -1.64365537      -0.07845310       8.36596810
C      -1.55790840      -0.03470196       9.81813191
C      -2.58905785      -0.57512720      10.57261197
C      -3.71850376      -1.18142198       9.92413105
C      -3.75584001      -1.32403759       8.49619375
C      -2.72787833      -0.80456514       7.72479363
H      -0.69155805       0.45286200      10.31635012
H      -2.53879089      -0.51963895      11.68363061
H       0.35264904       0.86940966       8.10572755
H      -4.59713156      -1.86296713       7.99407646
H      -2.74455061      -0.93326608       6.62092408
N      -4.77678605      -1.65916652      10.69841351
C      -6.77988061      -2.57514303      11.73594206
C      -6.04220678      -2.23623957      10.54810007
C     -10.01906625      -3.82831050      10.08045012
H      -5.49568698       0.50320986      12.01750415
H      -3.88009672       0.54826508      12.82865902
C       0.32942155       1.65018006       5.52844507
C      -5.95879409      -2.23734584      13.01018238
C      -4.69023339      -1.51612711      12.46334565
C      -0.00292916       2.50134918       4.42083047
C      -6.60641240      -2.49300799       9.25667356
C       2.38946629       2.90129417       4.06097940
C       1.03198846       3.11943688       3.69848260
H      -5.71662513      -3.14854112      13.61911058
C      -8.05930845      -3.13650017      11.69219492
H      -3.71494348      -1.95467698      12.77677333
C      -8.64160026      -3.32571559      10.38882583
C      -7.88567357      -3.04021852       9.18872899
H      -8.34182841      -3.23437645       8.19331797
H      -6.05444130      -2.24776621       8.31519568
H      -8.57845842      -3.43815456      12.62597167
C     -11.11518058      -3.74387959      10.89335104
C     -12.49223752      -4.22118061      10.56554014
N     -13.40247996      -3.97323823      11.65841719
C     -13.05565362      -3.33856194      12.85046536
S     -11.04919205      -2.94770237      12.59326807
O     -12.87475071      -4.79889778       9.42158966
S     -13.81122435      -2.93381605      14.14718570
H     -10.18501016      -4.28666194       9.07711243
C     -14.94180308      -4.43185374      11.37185567
H      -7.15020304      -1.56371607      14.82145525
C     -15.34726301      -5.22555673      12.59961530
H     -14.91775001      -5.01623738      10.41635663
H      -7.53082530      -0.66665448      13.30470670
C      -6.69792773      -1.13704851      13.88884448
C      -4.85415154      -0.00726832      12.78545598
C      -5.57210553      -0.09608996      14.19186511
H      -4.87193699      -0.46703178      14.98606364
H      -5.97491469       0.89169158      14.53786762
O     -16.82404213      -5.50212659      12.42087237
H     -15.53756181      -3.49607268      11.23130968
O     -14.58985142      -5.61997285      13.58999996
VEC1     100.00000000       0.00000000       0.00000000 
VEC2       0.00000000     100.00000000       0.00000000 
VEC3       0.00000000       0.00000000     100.00000000 
adf/tio2structures.txt · 最后更改: 2019/12/10 17:14 由 liu.jun

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