- Origin: DFT optimized structure
- Dimension: 3
# Adsorption on Cu(111)
Molecule
rotationmodus = angle
rotationangle = 180.0
fixpointtype = atoms
fixpointatoms = 1
structure = .../structure.xyz
End
15
xyz file for diethylsulfide
S 6.71772 7.31638 8.46710
C 5.22228 7.95742 9.30653
C 4.09763 6.96124 9.50188
H 4.38439 6.12970 10.15835
H 3.22834 7.46709 9.94565
H 3.77386 6.53598 8.53523
C 7.18517 5.94442 9.60163
C 8.67244 5.65238 9.52632
H 9.27309 6.52991 9.79855
H 8.92433 4.82334 10.20279
H 8.96735 5.34152 8.50887
H 4.91000 8.79725 8.66234
H 5.57694 8.38055 10.25842
H 6.58199 5.06625 9.33467
H 6.89479 6.28815 10.60530
8
xyz file for ethylthiolate
S 5.11260 5.89477 7.98531
C 4.33224 6.95050 9.30870
C 2.91944 6.50900 9.63386
H 2.88555 5.45328 9.93399
H 2.51915 7.11900 10.45742
H 2.25940 6.63789 8.76119
H 4.37275 7.98427 8.93929
H 5.00816 6.84994 10.16881
8
xyz file for ethylthiolate
S 4.96907 1.50083 13.02179
C 5.95446 2.42661 14.28768
C 5.44423 2.10968 15.68345
H 5.53485 1.03769 15.91007
H 6.03211 2.66393 16.43296
H 4.38874 2.39372 15.79924
H 5.86191 3.49210 14.03650
H 7.00124 2.12050 14.15281