- Origin: DFT optimized structure
- Dimension: 3
# Adsorption on Cu(111)
Molecule
rotationmodus = angle
rotationangle = 180.0
fixpointtype = atoms
fixpointatoms = 1
structure = .../structure.xyz
End
21
xyz file for diisopropylsulfide
C 8.27550 7.14701 9.52133
C 5.00992 5.04618 9.50500
C 4.67067 6.52652 9.55749
C 7.07932 8.08316 9.55606
C 7.44830 9.53559 9.31432
C 3.19678 6.80734 9.33052
H 8.77132 7.18884 8.53522
H 9.01472 7.46207 10.27323
H 7.99985 6.10355 9.71601
H 4.97282 6.95027 10.52617
H 6.07680 4.84984 9.66635
H 7.96986 9.66311 8.34786
H 4.43182 4.50734 10.27099
H 8.14539 9.86982 10.09735
H 4.73257 4.61858 8.52449
H 6.56094 8.00283 10.52265
H 6.57048 10.19486 9.31080
H 2.96619 7.88008 9.35462
H 2.60416 6.29370 10.10256
H 2.85843 6.41049 8.35534
S 5.72376 7.53895 8.36746
11
xyz file for isopropylthiolate
C 6.06196 3.94770 9.65305
C 4.87437 4.88466 9.51508
C 3.52761 4.18610 9.57530
H 4.92653 5.69075 10.26224
H 7.01719 4.48144 9.55998
H 6.03181 3.45511 10.63741
H 6.02895 3.16682 8.87655
H 2.69480 4.88749 9.43221
H 3.40812 3.69656 10.55451
H 3.45975 3.40954 8.79578
S 5.01659 5.84645 7.90756
11
xyz file for isopropylthiolate
C 3.92310 1.36371 14.53263
C 3.43864 2.77751 14.53814
C 2.67574 3.09623 15.81663
H 1.92790 2.32700 16.04142
H 3.08894 0.70793 14.28791
H 4.30964 1.08720 15.52372
H 4.69911 1.20732 13.77545
H 4.28150 3.46028 14.40308
H 3.39973 3.10084 16.64791
H 2.17948 4.07032 15.80444
S 2.46910 3.02837 12.95633