adf:tio2-moleculerelax
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0.07612271 14.14259641 5.37062630 O -3.34623967 16.37941645 5.76188899 S -1.38221224 12.37551586 3.17778953 H -1.25233366 17.14635616 7.41874637 C -4.01271945 14.43108911 3.78272530 H 4.42778730 13.38262424 6.06399591 C -3.79799531 14.77350934 2.37480025 H -4.66200920 15.15554711 4.35105196 H 3.44266319 13.15495718 7.55678116 C 4.40714808 13.57356330 7.16810314 C 5.53268101 13.68107854 9.31112691 C 5.62689319 12.94416078 7.91418009 H 6.59226768 13.17474654 7.39206733 H 5.55296340 11.82868313 8.00483087 O -5.08659434 14.87085057 1.73086897 H -4.38957046 13.38312674 3.92491071 O -2.50112185 14.92360482 1.80691103 C 8.32864946 17.47580990 19.07346987 C 7.71714888 17.32765898 17.81652413 H 4.50902668 16.44094154 18.91095217 H 5.64335761 16.72045317 21.14691346 H 8.08641902 17.37658768 21.25643427 H 9.40318245 17.76958266 19.13349643 H 8.29562225 17.51355744 16.88652906 C 5.63382880 16.77625426 16.44286461 C 4.11613766 16.81899329 16.50328858 C 3.48079309 17.92691495 17.15003207 C 2.07420254 17.96392280 17.20088414 C 1.30706212 16.91702864 16.62255752 C 1.94772525 15.81771863 15.98922079 C 3.35248172 15.75433985 15.92554763 H 4.08912732 18.74175443 17.60088074 H 1.56120973 18.81983806 17.69901390 H 0.19629646 16.95605626 16.66947161 H 1.33551605 14.99966469 15.54225009 H 3.86288331 14.90057794 15.42785223 C 6.37896320 16.54146379 15.29718704 C 5.79037163 16.46108545 13.96230656 C 6.64136132 15.89590587 12.92522975 C 6.13920638 15.73686566 11.64309416 C 4.79153517 16.13099962 11.34006295 C 3.96791952 16.75032136 12.33922011 C 4.45607036 16.93123316 13.62435981 H 7.67981430 15.57907705 13.16187837 H 6.79024727 15.29729254 10.85527392 H 7.47370926 16.38931772 15.40132135 H 2.93417979 17.10029604 12.09442651 H 3.82399957 17.43675133 14.38469951 N 4.29149342 15.92185693 10.05498580 C 3.13862033 15.68998627 7.92357163 C 3.12494241 16.09620948 9.30377775 C -0.53334995 16.37891636 7.04762908 VEC1 15.13800000 0.00000000 0.00000000 VEC2 0.00000000 40.95741100 0.00000000 VEC3 0.00000000 0.00000000 270.00000000
adf/tio2-moleculerelax.txt · 最后更改: 2019/12/10 17:13 由 liu.jun