source: tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data@ bef5b3

ForceAnnealing_with_BondGraph_continued
Last change on this file since bef5b3 was 12d20c, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Fixed and extended Python tests on ForceAnnealing with and without bondgraph.
  • Property mode set to 100644
File size: 5.8 KB
RevLine 
[12d20c]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 0 0 1 3 0 0
5C 3 8.7 10 10 0 0 0 0 0 0 2 4 0 0
6C 4 10.8 10 10 0 0 0 0 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 0 0 2 0 0 0
10C 2 7.57354 10 10 0 0 0 -0.264589 0 0 1 3 0 0
11C 3 8.75292 10 10 0 0 0 0.529177 0 0 2 4 0 0
12C 4 10.7735 10 10 0 0 0 -0.264589 0 0 3 5 0 0
13C 5 12.4 10 10 0 0 0 0 0 0 4 0 0 0
14# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
15C 1 5.9986 10 10 0 0 0 -0.014002 0 0 2 0 0 0
16C 2 7.54708 10 10 0 0 0 -0.208581 0 0 1 3 0 0
17C 3 8.80584 10 10 0 0 0 0.445144 0 0 2 4 0 0
18C 4 10.7471 10 10 0 0 0 -0.208538 0 0 3 5 0 0
19C 5 12.3986 10 10 0 0 0 -0.0140232 0 0 4 0 0 0
20# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
21C 1 5.9972 10 10 0 0 0 -0.0272632 0 0 2 0 0 0
22C 2 7.51063 10 10 0 0 0 -0.153313 0 0 1 3 0 0
23C 3 8.91959 10 10 0 0 0 0.361163 0 0 2 4 0 0
24C 4 10.7106 10 10 0 0 0 -0.153334 0 0 3 5 0 0
25C 5 12.3972 10 10 0 0 0 -0.0272526 0 0 4 0 0 0
26# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
27C 1 5.99518 10 10 0 0 0 -0.0458109 0 0 2 0 0 0
28C 2 7.49748 10 10 0 0 0 -0.0552831 0 0 1 3 0 0
29C 3 9.01424 10 10 0 0 0 0.202172 0 0 2 4 0 0
30C 4 10.6975 10 10 0 0 0 -0.0552514 0 0 3 5 0 0
31C 5 12.3952 10 10 0 0 0 -0.0458267 0 0 4 0 0 0
32# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
33C 1 5.99092 10 10 0 0 0 -0.0517006 0 0 2 0 0 0
34C 2 7.49786 10 10 0 0 0 0.0076519 0 0 1 3 0 0
35C 3 9.04478 10 10 0 0 0 0.088108 0 0 2 4 0 0
36C 4 10.6979 10 10 0 0 0 0.00764132 0 0 3 5 0 0
37C 5 12.3909 10 10 0 0 0 -0.0517006 0 0 4 0 0 0
38# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
39C 1 5.92974 10 10 0 0 0 -0.0492452 0 0 2 0 0 0
40C 2 7.49797 10 10 0 0 0 0.0211565 0 0 1 3 0 0
41C 3 9.05654 10 10 0 0 0 0.0561986 0 0 2 4 0 0
42C 4 10.698 10 10 0 0 0 0.0211036 0 0 3 5 0 0
43C 5 12.3288 10 10 0 0 0 -0.0492135 0 0 4 0 0 0
44# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
45C 1 5.90026 10 10 0 0 0 -0.016812 0 0 2 0 0 0
46C 2 7.49784 10 10 0 0 0 -0.00511185 0 0 1 3 0 0
47C 3 9.0682 10 10 0 0 0 0.0438635 0 0 2 4 0 0
48C 4 10.6978 10 10 0 0 0 -0.00564103 0 0 3 5 0 0
49C 5 12.3002 10 10 0 0 0 -0.0162987 0 0 4 0 0 0
50# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
51C 1 5.89948 10 10 0 0 0 -0.00128061 0 0 2 0 0 0
52C 2 7.49779 10 10 0 0 0 -0.0144042 0 0 1 3 0 0
53C 3 9.0829 10 10 0 0 0 0.0313485 0 0 2 4 0 0
54C 4 10.6978 10 10 0 0 0 -0.0143936 0 0 3 5 0 0
55C 5 12.2995 10 10 0 0 0 -0.00127003 0 0 4 0 0 0
56# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
57C 1 5.89943 10 10 0 0 0 -0.00089431 0 0 2 0 0 0
58C 2 7.4976 10 10 0 0 0 -0.00698514 0 0 1 3 0 0
59C 3 9.09115 10 10 0 0 0 0.0157642 0 0 2 4 0 0
60C 4 10.6975 10 10 0 0 0 -0.00698514 0 0 3 5 0 0
61C 5 12.2994 10 10 0 0 0 -0.000899601 0 0 4 0 0 0
62# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
63C 1 5.8993 10 10 0 0 0 -0.000968394 0 0 2 0 0 0
64C 2 7.49756 10 10 0 0 0 -0.0024448 0 0 1 3 0 0
65C 3 9.09342 10 10 0 0 0 0.00677347 0 0 2 4 0 0
66C 4 10.6974 10 10 0 0 0 -0.00235484 0 0 3 5 0 0
67C 5 12.2993 10 10 0 0 0 -0.00100544 0 0 4 0 0 0
68# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
69C 1 5.89452 10 10 0 0 0 -0.000920768 0 0 2 0 0 0
70C 2 7.49755 10 10 0 0 0 -0.00127003 0 0 1 3 0 0
71C 3 9.09428 10 10 0 0 0 0.00429692 0 0 2 4 0 0
72C 4 10.6974 10 10 0 0 0 -0.00110069 0 0 3 5 0 0
73C 5 12.2977 10 10 0 0 0 -0.00100544 0 0 4 0 0 0
74# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
75C 1 5.89454 10 10 0 0 0 0.00160341 0 0 2 0 0 0
76C 2 7.49752 10 10 0 0 0 -0.00333382 0 0 1 3 0 0
77C 3 9.09513 10 10 0 0 0 0.00338144 0 0 2 4 0 0
78C 4 10.6974 10 10 0 0 0 -0.00149228 0 0 3 5 0 0
79C 5 12.2974 10 10 0 0 0 -0.000158753 0 0 4 0 0 0
80# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
81C 1 5.89456 10 10 0 0 0 0.00157695 0 0 2 0 0 0
82C 2 7.49746 10 10 0 0 0 -0.00284168 0 0 1 3 0 0
83C 3 9.09627 10 10 0 0 0 0.00246597 0 0 2 4 0 0
84C 4 10.6972 10 10 0 0 0 -0.00120123 0 0 3 5 0 0
85C 5 12.2974 10 10 0 0 0 -4.33681e-20 0 0 4 0 0 0
86# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
87C 1 5.89484 10 10 0 0 0 0.00153461 0 0 2 0 0 0
88C 2 7.49735 10 10 0 0 0 -0.00216433 0 0 1 3 0 0
89C 3 9.09684 10 10 0 0 0 0.00112186 0 0 2 4 0 0
90C 4 10.6971 10 10 0 0 0 -0.000386299 0 0 3 5 0 0
91C 5 12.2974 10 10 0 0 0 -0.000105835 0 0 4 0 0 0
92# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
93C 1 5.89634 10 10 0 0 0 0.00132823 0 0 2 0 0 0
94C 2 7.49721 10 10 0 0 0 -0.00159812 0 0 1 3 0 0
95C 3 9.09695 10 10 0 0 0 0.000407466 0 0 2 4 0 0
96C 4 10.6971 10 10 0 0 0 2.11671e-05 0 0 3 5 0 0
97C 5 12.2974 10 10 0 0 0 -0.000158753 0 0 4 0 0 0
98# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
99C 1 5.89699 10 10 0 0 0 0.000460384 0 0 2 0 0 0
100C 2 7.49715 10 10 0 0 0 -0.00059797 0 0 1 3 0 0
101C 3 9.09698 10 10 0 0 0 0.000216963 0 0 2 4 0 0
102C 4 10.6971 10 10 0 0 0 7.93766e-05 0 0 3 5 0 0
103C 5 12.2973 10 10 0 0 0 -0.000158753 0 0 4 0 0 0
104# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
105C 1 5.89703 10 10 0 0 0 8.46684e-05 0 0 2 0 0 0
106C 2 7.49714 10 10 0 0 0 -0.000174628 0 0 1 3 0 0
107C 3 9.09699 10 10 0 0 0 0.000153461 0 0 2 4 0 0
108C 4 10.6971 10 10 0 0 0 4.23342e-05 0 0 3 5 0 0
109C 5 12.2973 10 10 0 0 0 -0.000105835 0 0 4 0 0 0
110# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
111C 1 5.89704 10 10 0 0 0 5.82095e-05 0 0 2 0 0 0
112C 2 7.49714 10 10 0 0 0 -0.000137586 0 0 1 3 0 0
113C 3 9.09702 10 10 0 0 0 0.000137586 0 0 2 4 0 0
114C 4 10.6971 10 10 0 0 0 4.7626e-05 0 0 3 5 0 0
115C 5 12.2973 10 10 0 0 0 -0.000105835 0 0 4 0 0 0
116# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
117C 1 5.89705 10 10 0 0 0 5.29177e-05 0 0 2 0 0 0
118C 2 7.49714 10 10 0 0 0 -0.000116419 0 0 1 3 0 0
119C 3 9.09708 10 10 0 0 0 0.000105835 0 0 2 4 0 0
120C 4 10.6971 10 10 0 0 0 6.35013e-05 0 0 3 5 0 0
121C 5 12.2973 10 10 0 0 0 -0.000105835 0 0 4 0 0 0
122# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
123C 1 5.8971 10 10 0 0 0 4.7626e-05 0 0 2 0 0 0
124C 2 7.49713 10 10 0 0 0 -7.93766e-05 0 0 1 3 0 0
125C 3 9.09711 10 10 0 0 0 4.23342e-05 0 0 2 4 0 0
126C 4 10.6971 10 10 0 0 0 9.52519e-05 0 0 3 5 0 0
127C 5 12.2973 10 10 0 0 0 -0.000105835 0 0 4 0 0 0
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