source: tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data@ 55c494

Candidate_v1.7.0 stable
Last change on this file since 55c494 was 8d56a6, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

Merge branch 'TremoloParser_IncreasedPrecision' into Candidate_v1.6.1

Conflicts:

tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data
tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data
  • Property mode set to 100644
File size: 5.0 KB
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1# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
2# Box 20 0 0 0 20 0 0 0 20
3C 1 6 10 10 0 0 0 0 0 0 2 0 0 0
4C 2 7.6 10 10 0 0 0 -0.2645886245 0 0 1 3 0 0
5C 3 8.7 10 10 0 0 0 0.529177249 0 0 2 4 0 0
6C 4 10.8 10 10 0 0 0 -0.2645886245 0 0 3 5 0 0
7C 5 12.4 10 10 0 0 0 0 0 0 4 0 0 0
8# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
9C 1 6 10 10 0 0 0 -0.01400203001 0 0 2 0 0 0
10C 2 7.573541138 10 10 0 0 0 -0.2085805045 0 0 1 3 0 0
11C 3 8.752917725 10 10 0 0 0 0.4451439019 0 0 2 4 0 0
12C 4 10.77354114 10 10 0 0 0 -0.2085381703 0 0 3 5 0 0
13C 5 12.4 10 10 0 0 0 -0.0140231971 0 0 4 0 0 0
14# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
15C 1 5.998599797 10 10 0 0 0 -0.0654010162 0 0 2 0 0 0
16C 2 7.475005374 10 10 0 0 0 0.04329728251 0 0 1 3 0 0
17C 3 9.033235043 10 10 0 0 0 0.04425509333 0 0 2 4 0 0
18C 4 10.67509978 10 10 0 0 0 0.04320203061 0 0 3 5 0 0
19C 5 12.39859768 10 10 0 0 0 -0.06535339025 0 0 4 0 0 0
20# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
21C 1 5.996818153 10 10 0 0 0 -0.05550010988 0 0 2 0 0 0
22C 2 7.491943473 10 10 0 0 0 0.04081014944 0 0 1 3 0 0
23C 3 9.064179956 10 10 0 0 0 0.0294116715 0 0 2 4 0 0
24C 4 10.69199365 10 10 0 0 0 0.04073606463 0 0 3 5 0 0
25C 5 12.39681225 10 10 0 0 0 -0.0554577757 0 0 4 0 0 0
26# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
27C 1 5.986831043 10 10 0 0 0 -0.02861790563 0 0 2 0 0 0
28C 2 7.532753622 10 10 0 0 0 0.007895324555 0 0 1 3 0 0
29C 3 9.093591627 10 10 0 0 0 0.04141870328 0 0 2 4 0 0
30C 4 10.73272972 10 10 0 0 0 0.007932366963 0 0 3 5 0 0
31C 5 12.38680622 10 10 0 0 0 -0.02862848917 0 0 4 0 0 0
32# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
33C 1 5.976199096 10 10 0 0 0 -0.0188122512 0 0 2 0 0 0
34C 2 7.540648947 10 10 0 0 0 0.01582769152 0 0 1 3 0 0
35C 3 9.135010331 10 10 0 0 0 0.005995578231 0 0 2 4 0 0
36C 4 10.74066208 10 10 0 0 0 0.01572185607 0 0 3 5 0 0
37C 5 12.37612917 10 10 0 0 0 -0.01873287461 0 0 4 0 0 0
38# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
39C 1 5.957386844 10 10 0 0 0 -0.0005238854765 0 0 2 0 0 0
40C 2 7.556402726 10 10 0 0 0 -0.007620152386 0 0 1 3 0 0
41C 3 9.141005909 10 10 0 0 0 0.01628807572 0 0 2 4 0 0
42C 4 10.75638394 10 10 0 0 0 -0.007614860613 0 0 3 5 0 0
43C 5 12.3573963 10 10 0 0 0 -0.000529177249 0 0 4 0 0 0
44# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
45C 1 5.956862959 10 10 0 0 0 -0.002952809049 0 0 2 0 0 0
46C 2 7.551283014 10 10 0 0 0 0.002534759023 0 0 1 3 0 0
47C 3 9.150494027 10 10 0 0 0 0.0008466835984 0 0 2 4 0 0
48C 4 10.75125384 10 10 0 0 0 0.002534759023 0 0 3 5 0 0
49C 5 12.35686712 10 10 0 0 0 -0.002963392594 0 0 4 0 0 0
50# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
51C 1 5.956226079 10 10 0 0 0 -0.001942080504 0 0 2 0 0 0
52C 2 7.552560941 10 10 0 0 0 0.001121855768 0 0 1 3 0 0
53C 3 9.15101428 10 10 0 0 0 0.001608698837 0 0 2 4 0 0
54C 4 10.75253503 10 10 0 0 0 0.00116948172 0 0 3 5 0 0
55C 5 12.3562229 10 10 0 0 0 -0.001957955821 0 0 4 0 0 0
56# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
57C 1 5.955002335 10 10 0 0 0 -0.0007514316936 0 0 2 0 0 0
58C 2 7.553575625 10 10 0 0 0 -2.645886245e-05 0 0 1 3 0 0
59C 3 9.152112593 10 10 0 0 0 0.001566364657 0 0 2 4 0 0
60C 4 10.75363248 10 10 0 0 0 -4.762595241e-05 0 0 3 5 0 0
61C 5 12.35496838 10 10 0 0 0 -0.0007408481486 0 0 4 0 0 0
62# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
63C 1 5.954250903 10 10 0 0 0 -0.0003704240743 0 0 2 0 0 0
64C 2 7.553552245 10 10 0 0 0 0.0004392171167 0 0 1 3 0 0
65C 3 9.153678957 10 10 0 0 0 -0.0001111272223 0 0 2 4 0 0
66C 4 10.75358953 10 10 0 0 0 0.0003598405293 0 0 3 5 0 0
67C 5 12.35422753 10 10 0 0 0 -0.0003175063494 0 0 4 0 0 0
68# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
69C 1 5.953880479 10 10 0 0 0 -0.0001640449472 0 0 2 0 0 0
70C 2 7.553574297 10 10 0 0 0 0.0001693367197 0 0 1 3 0 0
71C 3 9.153575192 10 10 0 0 0 5.29177249e-06 0 0 2 4 0 0
72C 4 10.75362746 10 10 0 0 0 0.0001481696297 0 0 3 5 0 0
73C 5 12.35391002 10 10 0 0 0 -0.0001587531747 0 0 4 0 0 0
74# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
75C 1 5.953716434 10 10 0 0 0 -6.879304237e-05 0 0 2 0 0 0
76C 2 7.553588133 10 10 0 0 0 6.350126988e-05 0 0 1 3 0 0
77C 3 9.153579908 10 10 0 0 0 6.879304237e-05 0 0 2 4 0 0
78C 4 10.75365401 10 10 0 0 0 -1.058354498e-05 0 0 3 5 0 0
79C 5 12.35375127 10 10 0 0 0 -5.29177249e-05 0 0 4 0 0 0
80# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
81C 1 5.953647641 10 10 0 0 0 -2.645886245e-05 0 0 2 0 0 0
82C 2 7.553596435 10 10 0 0 0 2.116708996e-05 0 0 1 3 0 0
83C 3 9.153585018 10 10 0 0 0 6.350126988e-05 0 0 2 4 0 0
84C 4 10.75365224 10 10 0 0 0 -5.820949739e-05 0 0 3 5 0 0
85C 5 12.35369835 10 10 0 0 0 1.355252716e-21 0 0 4 0 0 0
86# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
87C 1 5.953621182 10 10 0 0 0 -1.058354498e-05 0 0 2 0 0 0
88C 2 7.553600585 10 10 0 0 0 3.704240743e-05 0 0 1 3 0 0
89C 3 9.153646334 10 10 0 0 0 2.032879073e-21 0 0 2 4 0 0
90C 4 10.75365007 10 10 0 0 0 -2.645886245e-05 0 0 3 5 0 0
91C 5 12.35369835 10 10 0 0 0 2.032879073e-21 0 0 4 0 0 0
92# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
93C 1 5.953610598 10 10 0 0 0 0 0 0 2 0 0 0
94C 2 7.553610271 10 10 0 0 0 0 0 0 1 3 0 0
95C 3 9.153646334 10 10 0 0 0 0 0 0 2 4 0 0
96C 4 10.75364827 10 10 0 0 0 0 0 0 3 5 0 0
97C 5 12.35369835 10 10 0 0 0 0 0 0 4 0 0 0
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