python-scripts/docs/examples/ethane_guess.xyz at main · KoehnLab/python-scripts · GitHub

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Rough staggered ethane in the standard frame of D3d (C3 axis along z, C2 axes along x); the labels are used by the parameter file
C1  0.000000  0.000000  0.765000
C2  0.000000  0.000000 -0.765000
H1  0.883346  0.510000  1.160000
H2 -0.883346  0.510000  1.160000
H3  0.000000 -1.020000  1.160000
H4  0.000000  1.020000 -1.160000
H5 -0.883346 -0.510000 -1.160000
H6  0.883346 -0.510000 -1.160000