- Origin: DFT optimized structure
- Dimension: 3
# Adsorption on Cu(111)
Molecule
rotationmodus = angle
rotationangle = 4.0
fixpointtype = atoms
fixpointatoms = 3, 4
structure = .../structure.xyz
End
10
xyz file for pyrrole
N 7.56794 8.33034 9.01478
C 8.70449 7.55773 8.93506
C 8.30387 6.22604 8.84668
C 6.86940 6.21305 8.85184
C 6.44501 7.53688 8.94245
H 7.55869 9.34894 8.96275
H 9.69526 7.99974 8.99005
H 8.96215 5.36132 8.87377
H 6.22759 5.33612 8.88089
H 5.44698 7.96111 9.00395
10
xyz file for pyrrole
N 7.55458 8.82615 9.39651
C 7.55261 7.69036 10.16973
C 7.54694 8.09459 11.49525
C 7.54553 9.51941 11.50825
C 7.55034 9.94756 10.19032
H 7.55995 8.83717 8.37361
H 7.55581 6.70419 9.71308
H 7.54490 7.43486 12.35921
H 7.54176 10.16353 12.38389
H 7.55090 10.94164 9.75118