- Timestamp:
- Apr 12, 2018, 10:03:28 AM (7 years ago)
- Branches:
- Candidate_v1.6.1, ChemicalSpaceEvaluator, TremoloParser_IncreasedPrecision
- 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_no-bondgraph.data
rfba720 r4fc0ea 2 2 # Box 20 0 0 0 20 0 0 0 20 3 3 C 1 6 10 10 0 0 0 0 0 0 2 0 0 0 4 C 2 7.6 10 10 0 0 0 -0.26458 90 0 1 3 0 05 C 3 8.7 10 10 0 0 0 0.529177 0 0 2 4 0 06 C 4 10.8 10 10 0 0 0 -0.26458 90 0 3 5 0 04 C 2 7.6 10 10 0 0 0 -0.2645886245 0 0 1 3 0 0 5 C 3 8.7 10 10 0 0 0 0.529177249 0 0 2 4 0 0 6 C 4 10.8 10 10 0 0 0 -0.2645886245 0 0 3 5 0 0 7 7 C 5 12.4 10 10 0 0 0 0 0 0 4 0 0 0 8 8 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 9 C 1 6 10 10 0 0 0 -0.014002 0 0 2 0 0 010 C 2 7.57354 10 10 0 0 0 -0.2085810 0 1 3 0 011 C 3 8.7529 2 10 10 0 0 0 0.4451440 0 2 4 0 012 C 4 10.7735 10 10 0 0 0 -0.2085380 0 3 5 0 013 C 5 12.4 10 10 0 0 0 -0.014023 20 0 4 0 0 09 C 1 6 10 10 0 0 0 -0.01400203001 0 0 2 0 0 0 10 C 2 7.573541138 10 10 0 0 0 -0.2085805045 0 0 1 3 0 0 11 C 3 8.752917725 10 10 0 0 0 0.4451439019 0 0 2 4 0 0 12 C 4 10.77354114 10 10 0 0 0 -0.2085381703 0 0 3 5 0 0 13 C 5 12.4 10 10 0 0 0 -0.0140231971 0 0 4 0 0 0 14 14 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 15 C 1 5.998 6 10 10 0 0 0 -0.0654010 0 2 0 0 016 C 2 7.4750 1 10 10 0 0 0 0.04329730 0 1 3 0 017 C 3 9.0332 4 10 10 0 0 0 0.04425510 0 2 4 0 018 C 4 10.675 1 10 10 0 0 0 0.0432020 0 3 5 0 019 C 5 12.398 6 10 10 0 0 0 -0.06535340 0 4 0 0 015 C 1 5.998599797 10 10 0 0 0 -0.0654010162 0 0 2 0 0 0 16 C 2 7.475005374 10 10 0 0 0 0.04329728251 0 0 1 3 0 0 17 C 3 9.033235043 10 10 0 0 0 0.04425509333 0 0 2 4 0 0 18 C 4 10.67509978 10 10 0 0 0 0.04320203061 0 0 3 5 0 0 19 C 5 12.39859768 10 10 0 0 0 -0.06535339025 0 0 4 0 0 0 20 20 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 21 C 1 5.9968 2 10 10 0 0 0 -0.05550010 0 2 0 0 022 C 2 7.49194 10 10 0 0 0 0.04081010 0 1 3 0 023 C 3 9.0641 8 10 10 0 0 0 0.02941170 0 2 4 0 024 C 4 10.69 2 10 10 0 0 0 0.04073610 0 3 5 0 025 C 5 12.3968 10 10 0 0 0 -0.05545780 0 4 0 0 021 C 1 5.996818153 10 10 0 0 0 -0.05550010988 0 0 2 0 0 0 22 C 2 7.491943473 10 10 0 0 0 0.04081014944 0 0 1 3 0 0 23 C 3 9.064179956 10 10 0 0 0 0.0294116715 0 0 2 4 0 0 24 C 4 10.69199365 10 10 0 0 0 0.04073606463 0 0 3 5 0 0 25 C 5 12.39681225 10 10 0 0 0 -0.0554577757 0 0 4 0 0 0 26 26 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 27 C 1 5.98683 10 10 0 0 0 0.0968606 0 0 2 0 0 028 C 2 7.76987 10 10 0 0 0 -0.2261760 0 1 3 0 029 C 3 9.125 5 10 10 0 0 0 0.2592810 0 2 4 0 030 C 4 10.971 1 10 10 0 0 0 -0.227493 0 0 3 5 0 031 C 5 12.3868 10 10 0 0 0 0.09752740 0 4 0 0 027 C 1 5.986831043 10 10 0 0 0 0.09686060366 0 0 2 0 0 0 28 C 2 7.769872444 10 10 0 0 0 -0.226175648 0 0 1 3 0 0 29 C 3 9.125496114 10 10 0 0 0 0.2592809767 0 0 2 4 0 0 30 C 4 10.9710688 10 10 0 0 0 -0.2274932993 0 0 3 5 0 0 31 C 5 12.38680622 10 10 0 0 0 0.09752736699 0 0 4 0 0 0 32 32 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 33 C 1 5.99318 10 10 0 0 0 -0.03108920 0 2 0 0 034 C 2 7.5344 3 10 10 0 0 0 0.06296150 0 1 3 0 035 C 3 9.1946 6 10 10 0 0 0 -0.06376060 0 2 4 0 036 C 4 10.734 4 10 10 0 0 0 0.06300380 0 3 5 0 037 C 5 12.393 2 10 10 0 0 0 -0.03111560 0 4 0 0 033 C 1 5.99318017 10 10 0 0 0 -0.03108916338 0 0 2 0 0 0 34 C 2 7.534426342 10 10 0 0 0 0.06296150909 0 0 1 3 0 0 35 C 3 9.194657646 10 10 0 0 0 -0.06376056673 0 0 2 4 0 0 36 C 4 10.73437687 10 10 0 0 0 0.06300384327 0 0 3 5 0 0 37 C 5 12.39318502 10 10 0 0 0 -0.03111562224 0 0 4 0 0 0 38 38 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 39 C 1 5.9916 4 10 10 0 0 0 -0.003143310 0 2 0 0 040 C 2 7.585 7 10 10 0 0 0 0.0006614720 0 1 3 0 041 C 3 9.1810 1 10 10 0 0 0 0.004963680 0 2 4 0 042 C 4 10.7857 10 10 0 0 0 0.0006403040 0 3 5 0 043 C 5 12.3916 10 10 0 0 0 -0.003122150 0 4 0 0 039 C 1 5.991637462 10 10 0 0 0 -0.003143312859 0 0 2 0 0 0 40 C 2 7.585696272 10 10 0 0 0 0.0006614715613 0 0 1 3 0 0 41 C 3 9.181006837 10 10 0 0 0 0.004963682596 0 0 2 4 0 0 42 C 4 10.78571129 10 10 0 0 0 0.0006403044713 0 0 3 5 0 0 43 C 5 12.39164214 10 10 0 0 0 -0.003122145769 0 0 4 0 0 0 44 44 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 45 C 1 5.99146 10 10 0 0 0 -0.002762310 0 2 0 0 046 C 2 7.58624 10 10 0 0 0 0.0005133020 0 1 3 0 047 C 3 9.18199 10 10 0 0 0 0.004476840 0 2 4 0 048 C 4 10.7862 10 10 0 0 0 0.0005768030 0 3 5 0 049 C 5 12.391 5 10 10 0 0 0 -0.002804640 0 4 0 0 045 C 1 5.991463941 10 10 0 0 0 -0.00276230524 0 0 2 0 0 0 46 C 2 7.586240632 10 10 0 0 0 0.0005133019315 0 0 1 3 0 0 47 C 3 9.181992781 10 10 0 0 0 0.004476839527 0 0 2 4 0 0 48 C 4 10.78623835 10 10 0 0 0 0.0005768032014 0 0 3 5 0 0 49 C 5 12.39147007 10 10 0 0 0 -0.00280463942 0 0 4 0 0 0 50 50 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 51 C 1 5.9902 1 10 10 0 0 0 -0.001100690 0 2 0 0 052 C 2 7.5881 3 10 10 0 0 0 0.002651180 0 1 3 0 053 C 3 9.1910 6 10 10 0 0 0 -0.001582240 0 2 4 0 054 C 4 10.791 10 10 0 0 0 -0.0004974270 0 3 5 0 055 C 5 12.3 9 10 10 0 0 0 0.0005291770 0 4 0 0 051 C 1 5.990205908 10 10 0 0 0 -0.001100688678 0 0 2 0 0 0 52 C 2 7.588126448 10 10 0 0 0 0.002651178017 0 0 1 3 0 0 53 C 3 9.191059183 10 10 0 0 0 -0.001582239975 0 0 2 4 0 0 54 C 4 10.79102586 10 10 0 0 0 -0.0004974266141 0 0 3 5 0 0 55 C 5 12.38995003 10 10 0 0 0 0.000529177249 0 0 4 0 0 0 56 56 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 57 C 1 5.98937 10 10 0 0 0 0.0005820950 0 2 0 0 058 C 2 7.5904 7 10 10 0 0 0 -0.001524030 0 1 3 0 059 C 3 9.18869 10 10 0 0 0 0.001000150 0 2 4 0 060 C 4 10.7888 10 10 0 0 0 0.0006826390 0 3 5 0 061 C 5 12.390 2 10 10 0 0 0 -0.0007408480 0 4 0 0 057 C 1 5.989372562 10 10 0 0 0 0.0005820949739 0 0 2 0 0 0 58 C 2 7.590465046 10 10 0 0 0 -0.001524030477 0 0 1 3 0 0 59 C 3 9.188691625 10 10 0 0 0 0.001000145001 0 0 2 4 0 0 60 C 4 10.78880898 10 10 0 0 0 0.0006826386512 0 0 3 5 0 0 61 C 5 12.39019131 10 10 0 0 0 -0.0007408481486 0 0 4 0 0 0 62 62 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 63 C 1 5.98966 10 10 0 0 0 -2.64589e-05 0 0 2 0 0 064 C 2 7.58961 10 10 0 0 0 2.64589e-05 0 0 1 3 0 065 C 3 9.1896 1 10 10 0 0 0 0.0002592970 0 2 4 0 066 C 4 10.790 1 10 10 0 0 0 -0.0002592970 0 3 5 0 067 C 5 12.390 110 10 0 0 0 0 0 0 4 0 0 063 C 1 5.989660826 10 10 0 0 0 -2.645886245e-05 0 0 2 0 0 0 64 C 2 7.589611413 10 10 0 0 0 2.645886245e-05 0 0 1 3 0 0 65 C 3 9.189608568 10 10 0 0 0 0.000259296852 0 0 2 4 0 0 66 C 4 10.79009139 10 10 0 0 0 -0.000259296852 0 0 3 5 0 0 67 C 5 12.39005057 10 10 0 0 0 0 0 0 4 0 0 0 68 68 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 69 C 1 5.9896 5 10 10 0 0 0 -1.05835e-05 0 0 2 0 0 070 C 2 7.5896 3 10 10 0 0 0 0.000169337 0 0 1 3 0 071 C 3 9.1899 3 10 10 0 0 0 -0.0002804640 0 2 4 0 072 C 4 10.7897 10 10 0 0 0 0.0003333820 0 3 5 0 073 C 5 12.390 1 10 10 0 0 0 -0.0002116710 0 4 0 0 069 C 1 5.989648293 10 10 0 0 0 -1.058354498e-05 0 0 2 0 0 0 70 C 2 7.58962598 10 10 0 0 0 0.0001693367197 0 0 1 3 0 0 71 C 3 9.189929498 10 10 0 0 0 -0.000280463942 0 0 2 4 0 0 72 C 4 10.78973837 10 10 0 0 0 0.0003333816669 0 0 3 5 0 0 73 C 5 12.39005057 10 10 0 0 0 -0.0002116708996 0 0 4 0 0 0 74 74 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 75 C 1 5.9896 4 10 10 0 0 0 1.35525e-21 0 0 2 0 0 076 C 2 7.58964 10 10 0 0 0 6.35013e-05 0 0 1 3 0 077 C 3 9.18976 10 10 0 0 0 1.05835e-05 0 0 2 4 0 078 C 4 10.7899 10 10 0 0 0 -2.11671e-05 0 0 3 5 0 079 C 5 12.39 10 10 0 0 0 -5.29177e-05 0 0 4 0 0 075 C 1 5.989639938 10 10 0 0 0 1.355252716e-21 0 0 2 0 0 0 76 C 2 7.589643245 10 10 0 0 0 6.350126988e-05 0 0 1 3 0 0 77 C 3 9.189762741 10 10 0 0 0 1.058354498e-05 0 0 2 4 0 0 78 C 4 10.78993695 10 10 0 0 0 -2.116708996e-05 0 0 3 5 0 0 79 C 5 12.3900294 10 10 0 0 0 -5.29177249e-05 0 0 4 0 0 0 80 80 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 81 C 1 5.9896 4 10 10 0 0 0 5.29177e-06 0 0 2 0 0 082 C 2 7.58965 10 10 0 0 0 5.82095e-05 0 0 1 3 0 083 C 3 9.1897 7 10 10 0 0 0 5.29177e-06 0 0 2 4 0 084 C 4 10.7899 10 10 0 0 0 -1.58753e-05 0 0 3 5 0 085 C 5 12.39 10 10 0 0 0 -5.29177e-05 0 0 4 0 0 081 C 1 5.989639938 10 10 0 0 0 5.29177249e-06 0 0 2 0 0 0 82 C 2 7.589653604 10 10 0 0 0 5.820949739e-05 0 0 1 3 0 0 83 C 3 9.189768804 10 10 0 0 0 5.29177249e-06 0 0 2 4 0 0 84 C 4 10.78992509 10 10 0 0 0 -1.587531747e-05 0 0 3 5 0 0 85 C 5 12.39002234 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 5.98964 10 10 0 0 0 6.8793e-05 0 0 2 0 0 088 C 2 7.5897 7 10 10 0 0 0 -6.8793e-05 0 0 1 3 0 089 C 3 9.18977 10 10 0 0 0 6.8793e-05 0 0 2 4 0 090 C 4 10.789 9 10 10 0 0 0 -1.58753e-05 0 0 3 5 0 091 C 5 12.39 10 10 0 0 0 -5.29177e-05 0 0 4 0 0 087 C 1 5.989640467 10 10 0 0 0 6.879304237e-05 0 0 2 0 0 0 88 C 2 7.589767551 10 10 0 0 0 -6.879304237e-05 0 0 1 3 0 0 89 C 3 9.189774868 10 10 0 0 0 6.879304237e-05 0 0 2 4 0 0 90 C 4 10.78988952 10 10 0 0 0 -1.587531747e-05 0 0 3 5 0 0 91 C 5 12.39001705 10 10 0 0 0 -5.29177249e-05 0 0 4 0 0 0 92 92 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 93 C 1 5.98964 10 10 0 0 0 0 0 0 2 0 0 094 C 2 7.5897 110 10 0 0 0 0 0 0 1 3 0 095 C 3 9.18978 10 10 0 0 0 0 0 0 2 4 0 096 C 4 10.789 910 10 0 0 0 0 0 0 3 5 0 097 C 5 12.39 10 10 0 0 0 0 0 0 4 0 0 093 C 1 5.98964104 10 10 0 0 0 0 0 0 2 0 0 0 94 C 2 7.58970583 10 10 0 0 0 0 0 0 1 3 0 0 95 C 3 9.189781438 10 10 0 0 0 0 0 0 2 4 0 0 96 C 4 10.78988794 10 10 0 0 0 0 0 0 3 5 0 0 97 C 5 12.39001176 10 10 0 0 0 0 0 0 4 0 0 0
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