- Origin: DFT optimized structure
- Dimension: 3
# Adsorption on SiO2
Molecule
rotationmodus = angle
rotationangle = 4.0
fixpointtype = atoms
fixpointatoms = 1
structure = .../structure.xyz
End
26
xyz file for TMPS
Si 8.23410 -5.44588 9.87511
O 9.37255 -4.39600 10.42463
O 7.13829 -4.68766 8.86721
O 8.80356 -6.62356 8.87882
C 6.81920 -3.28787 8.93943
C 9.63419 -7.70351 9.31596
C 10.37064 -3.72997 9.63968
C 7.38645 -6.11980 11.39156
C 6.67962 -5.06364 12.25830
C 6.00211 -5.66499 13.49026
H 5.75905 -3.16505 8.68111
H 7.44064 -2.72640 8.22929
H 6.99087 -2.89436 9.95155
H 5.92549 -4.53654 11.65090
H 5.24729 -6.41132 13.20029
H 5.49939 -4.89478 14.09285
H 8.12761 -6.66229 12.00324
H 6.65822 -6.87712 11.05337
H 9.22785 -8.64252 8.91525
H 9.67977 -7.77901 10.41503
H 10.65328 -7.56163 8.92911
H 9.94094 -2.86026 9.12008
H 10.80764 -4.40552 8.89047
H 11.15724 -3.38496 10.32400
H 7.40982 -4.30104 12.57205
H 6.73633 -6.17035 14.13546
21
xyz file for TMPS
Si 10.98193 2.61183 8.46319
O 11.30481 3.86509 9.46096
O 12.13176 1.41075 8.64193
C 9.16691 1.04632 10.11074
C 7.77131 0.43103 10.23187
C 11.94579 5.10321 9.13233
C 9.33018 1.83700 8.80483
C 13.52157 1.68695 8.92026
H 9.10865 1.17422 7.95041
H 6.99549 1.21197 10.23494
H 7.56497 -0.23272 9.37907
H 7.66485 -0.15463 11.15636
H 8.57774 2.64272 8.75526
H 11.77049 5.37858 8.08256
H 11.53444 5.88274 9.78648
H 9.36327 1.70456 10.97187
H 9.92769 0.25136 10.15233
H 13.64267 1.92282 9.98653
H 13.89216 2.52653 8.31626
H 14.09718 0.78358 8.68225
H 13.03114 5.02923 9.29258
21
xyz file for TMPS
Si 11.37587 1.31068 7.66165
O 12.52630 1.43773 8.80135
C 8.40800 -0.53603 10.07917
C 9.78282 0.96212 8.54617
C 9.79030 -0.24950 9.49269
C 13.93209 1.67114 8.70381
H 8.97905 0.84950 7.80008
H 8.02830 0.33174 10.63946
H 7.68651 -0.75934 9.27972
H 8.43141 -1.39585 10.76348
H 9.52847 1.87719 9.10859
H 10.14480 -1.14459 8.95726
H 14.13133 2.72235 8.45902
H 14.39466 1.02580 7.94216
H 14.38002 1.42935 9.67669
H 10.51837 -0.06920 10.29828