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mirror of https://github.com/TREX-CoE/fparser.git synced 2024-11-03 20:54:11 +01:00
fparser/parser/pool/geometry.0
Ravindra Shinde 69496b3bb6 clean up
2021-03-25 16:33:48 +01:00

19 lines
512 B
Plaintext

# geometry from run - Butadiene C2h
&atoms nctype 2 natom 10
&atom_types 1 C 2 H
geometry
-1.157935 -0.733652 0.000000 1
1.157935 0.733652 0.000000 1
-3.466419 0.298187 0.000000 1
3.466419 -0.298187 0.000000 1
-3.706633 2.326423 0.000000 2
3.706633 -2.326423 0.000000 2
-0.963193 -2.772181 0.000000 2
0.963193 2.772181 0.000000 2
-5.146950 -0.855551 0.000000 2
5.146950 0.855551 0.000000 2
end
znuc
4.000000 1.000000
end