- Timestamp:
- Apr 12, 2018, 10:03:28 AM (8 years ago)
- Branches:
- Candidate_v1.6.1, Candidate_v1.7.0, Candidate_v1.7.1, ChemicalSpaceEvaluator, TremoloParser_IncreasedPrecision, stable
- Children:
- 8d56a6
- Parents:
- fba720
- git-author:
- Frederik Heber <frederik.heber@…> (09/06/17 14:03:42)
- git-committer:
- Frederik Heber <frederik.heber@…> (04/12/18 10:03:28)
- File:
-
- 1 edited
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tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data
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ATOMDATA type Id x=3 u=3 F=3 neighbors=4 33 C 1 5.90803 10 10 0 0 0 -0.00860971 0 0 2 0 0 034 C 2 7.4917 6 10 10 0 0 0 0.0137480 0 1 3 0 035 C 3 9.1014 7 10 10 0 0 0 -0.01078460 0 2 4 0 036 C 4 10.6908 10 10 0 0 0 0.01469530 0 3 5 0 037 C 5 12.3079 10 10 0 0 0 -0.009048930 0 4 0 0 033 C 1 5.90803068 10 10 0 0 0 -0.008609713841 0 0 2 0 0 0 34 C 2 7.491755649 10 10 0 0 0 0.01374802493 0 0 1 3 0 0 35 C 3 9.101466619 10 10 0 0 0 -0.01078463233 0 0 2 4 0 0 36 C 4 10.69084448 10 10 0 0 0 0.0146952522 0 0 3 5 0 0 37 C 5 12.30790257 10 10 0 0 0 -0.009048930958 0 0 4 0 0 0 38 38 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 39 C 1 5.9070 7 10 10 0 0 0 -0.006276040 0 2 0 0 040 C 2 7.4952 1 10 10 0 0 0 0.006582960 0 1 3 0 041 C 3 9.09579 10 10 0 0 0 -0.0006720550 0 2 4 0 042 C 4 10.695 1 10 10 0 0 0 0.006609420 0 3 5 0 043 C 5 12.306 9 10 10 0 0 0 -0.006244290 0 4 0 0 039 C 1 5.907068915 10 10 0 0 0 -0.006276042173 0 0 2 0 0 0 40 C 2 7.495208175 10 10 0 0 0 0.006582964978 0 0 1 3 0 0 41 C 3 9.095794373 10 10 0 0 0 -0.0006720551062 0 0 2 4 0 0 42 C 4 10.69507011 10 10 0 0 0 0.00660942384 0 0 3 5 0 0 43 C 5 12.30685843 10 10 0 0 0 -0.006244291538 0 0 4 0 0 0 44 44 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 45 C 1 5.9050 6 10 10 0 0 0 -0.00418050 0 2 0 0 046 C 2 7.49716 10 10 0 0 0 0.003286190 0 1 3 0 047 C 3 9.0954 7 10 10 0 0 0 0.00186270 0 2 4 0 048 C 4 10.697 3 10 10 0 0 0 0.003106270 0 3 5 0 049 C 5 12.305 10 10 0 0 0 -0.004074660 0 4 0 0 045 C 1 5.905058394 10 10 0 0 0 -0.004180500267 0 0 2 0 0 0 46 C 2 7.497160285 10 10 0 0 0 0.003286190716 0 0 1 3 0 0 47 C 3 9.095466647 10 10 0 0 0 0.001862703916 0 0 2 4 0 0 48 C 4 10.69727546 10 10 0 0 0 0.003106270452 0 0 3 5 0 0 49 C 5 12.30503922 10 10 0 0 0 -0.004074664817 0 0 4 0 0 0 50 50 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 51 C 1 5.90296 10 10 0 0 0 -0.002201380 0 2 0 0 052 C 2 7.4988 10 10 0 0 0 0.000746140 0 1 3 0 053 C 3 9.09605 10 10 0 0 0 0.002963390 0 2 4 0 054 C 4 10.6989 10 10 0 0 0 0.0008202250 0 3 5 0 055 C 5 12.303 3 10 10 0 0 0 -0.002328380 0 4 0 0 051 C 1 5.902962811 10 10 0 0 0 -0.002201377356 0 0 2 0 0 0 52 C 2 7.49880335 10 10 0 0 0 0.0007461399211 0 0 1 3 0 0 53 C 3 9.096052786 10 10 0 0 0 0.002963392594 0 0 2 4 0 0 54 C 4 10.69892719 10 10 0 0 0 0.0008202247359 0 0 3 5 0 0 55 C 5 12.30325386 10 10 0 0 0 -0.002328379896 0 0 4 0 0 0 56 56 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 57 C 1 5.9016 7 10 10 0 0 0 -0.001238270 0 2 0 0 058 C 2 7.49933 10 10 0 0 0 0.000269880 0 1 3 0 059 C 3 9.097 5 10 10 0 0 0 0.002079670 0 2 4 0 060 C 4 10.699 6 10 10 0 0 0 0.0001587530 0 3 5 0 061 C 5 12.30 2 10 10 0 0 0 -0.001270030 0 4 0 0 057 C 1 5.901665565 10 10 0 0 0 -0.001238274763 0 0 2 0 0 0 58 C 2 7.499330448 10 10 0 0 0 0.000269880397 0 0 1 3 0 0 59 C 3 9.097498397 10 10 0 0 0 0.002079666589 0 0 2 4 0 0 60 C 4 10.69955305 10 10 0 0 0 0.0001587531747 0 0 3 5 0 0 61 C 5 12.30195254 10 10 0 0 0 -0.001270025398 0 0 4 0 0 0 62 62 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 63 C 1 5.9002 8 10 10 0 0 0 -0.000418050 0 2 0 0 064 C 2 7.4994 9 10 10 0 0 0 0.0007196810 0 1 3 0 065 C 3 9.10006 10 10 0 0 0 -0.0005450530 0 2 4 0 066 C 4 10.699 6 10 10 0 0 0 0.0007725990 0 3 5 0 067 C 5 12.300 6 10 10 0 0 0 -0.0005291770 0 4 0 0 063 C 1 5.90027892 10 10 0 0 0 -0.0004180500267 0 0 2 0 0 0 64 C 2 7.499489304 10 10 0 0 0 0.0007196810586 0 0 1 3 0 0 65 C 3 9.100061365 10 10 0 0 0 -0.0005450525665 0 0 2 4 0 0 66 C 4 10.69957858 10 10 0 0 0 0.0007725987835 0 0 3 5 0 0 67 C 5 12.30059183 10 10 0 0 0 -0.000529177249 0 0 4 0 0 0 68 68 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 69 C 1 5.9001 8 10 10 0 0 0 -0.0001587530 0 2 0 0 070 C 2 7.49988 10 10 0 0 0 0.00014817 0 0 1 3 0 071 C 3 9.0998 6 10 10 0 0 0 -2.11671e-05 0 0 2 4 0 072 C 4 10.699 8 10 10 0 0 0 0.0002963390 0 3 5 0 073 C 5 12.3003 10 10 0 0 0 -0.0002645890 0 4 0 0 069 C 1 5.90017796 10 10 0 0 0 -0.0001587531747 0 0 2 0 0 0 70 C 2 7.499883535 10 10 0 0 0 0.0001481696297 0 0 1 3 0 0 71 C 3 9.09985546 10 10 0 0 0 -2.116708996e-05 0 0 2 4 0 0 72 C 4 10.69977343 10 10 0 0 0 0.0002963392594 0 0 3 5 0 0 73 C 5 12.30030962 10 10 0 0 0 -0.0002645886245 0 0 4 0 0 0 74 74 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 75 C 1 5.9001 4 10 10 0 0 0 -9.52519e-05 0 0 2 0 0 076 C 2 7.49996 10 10 0 0 0 4.7626e-05 0 0 1 3 0 077 C 3 9.0998 7 10 10 0 0 0 6.35013e-05 0 0 2 4 0 078 C 4 10.699 9 10 10 0 0 0 0.0001428780 0 3 5 0 079 C 5 12.300 2 10 10 0 0 0 -0.0001587530 0 4 0 0 075 C 1 5.900139903 10 10 0 0 0 -9.525190482e-05 0 0 2 0 0 0 76 C 2 7.499963154 10 10 0 0 0 4.762595241e-05 0 0 1 3 0 0 77 C 3 9.099865847 10 10 0 0 0 6.350126988e-05 0 0 2 4 0 0 78 C 4 10.69987014 10 10 0 0 0 0.0001428778572 0 0 3 5 0 0 79 C 5 12.30016096 10 10 0 0 0 -0.0001587531747 0 0 4 0 0 0 80 80 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 81 C 1 5.9001 1 10 10 0 0 0 -5.82095e-05 0 0 2 0 0 082 C 2 7. 510 10 0 0 0 0 0 0 1 3 0 083 C 3 9.0998 9 10 10 0 0 0 0.0001164190 0 2 4 0 084 C 4 10. 7 10 10 0 0 0 -5.29177e-06 0 0 3 5 0 085 C 5 12.300 1 10 10 0 0 0 -5.29177e-05 0 0 4 0 0 081 C 1 5.900108534 10 10 0 0 0 -5.820949739e-05 0 0 2 0 0 0 82 C 2 7.499997441 10 10 0 0 0 0 0 0 1 3 0 0 83 C 3 9.099888801 10 10 0 0 0 0.0001164189948 0 0 2 4 0 0 84 C 4 10.69995141 10 10 0 0 0 -5.29177249e-06 0 0 3 5 0 0 85 C 5 12.30005382 10 10 0 0 0 -5.29177249e-05 0 0 4 0 0 0 86 86 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 87 C 1 5.90008 10 10 0 0 0 -4.23342e-05 0 0 2 0 0 088 C 2 7.5 10 10 0 0 0 5.29177e-06 0 0 1 3 0 089 C 3 9.09993 10 10 0 0 0 7.40848e-05 0 0 2 4 0 090 C 4 10. 7 10 10 0 0 0 -3.70424e-05 0 0 3 5 0 091 C 5 12.3 10 10 0 0 0 1.35525e-21 0 0 4 0 0 087 C 1 5.900082776 10 10 0 0 0 -4.233417992e-05 0 0 2 0 0 0 88 C 2 7.500003602 10 10 0 0 0 5.29177249e-06 0 0 1 3 0 0 89 C 3 9.099933391 10 10 0 0 0 7.408481486e-05 0 0 2 4 0 0 90 C 4 10.69995496 10 10 0 0 0 -3.704240743e-05 0 0 3 5 0 0 91 C 5 12.30002527 10 10 0 0 0 1.355252716e-21 0 0 4 0 0 0 92 92 # 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