- Timestamp:
- Jun 21, 2018, 8:31:25 AM (7 years ago)
- Branches:
- Candidate_v1.6.1, ChemicalSpaceEvaluator
- Children:
- d83d64, f5ea10
- Parents:
- 3e334e (diff), 4fc0ea (diff)
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TabularUnified tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data ¶
r3e334e r8d56a6 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 -0.02861790 0 2 0 0 028 C 2 7.53275 10 10 0 0 0 0.007895320 0 1 3 0 029 C 3 9.09359 10 10 0 0 0 0.04141870 0 2 4 0 030 C 4 10.7327 10 10 0 0 0 0.007932370 0 3 5 0 031 C 5 12.3868 10 10 0 0 0 -0.02862850 0 4 0 0 027 C 1 5.986831043 10 10 0 0 0 -0.02861790563 0 0 2 0 0 0 28 C 2 7.532753622 10 10 0 0 0 0.007895324555 0 0 1 3 0 0 29 C 3 9.093591627 10 10 0 0 0 0.04141870328 0 0 2 4 0 0 30 C 4 10.73272972 10 10 0 0 0 0.007932366963 0 0 3 5 0 0 31 C 5 12.38680622 10 10 0 0 0 -0.02862848917 0 0 4 0 0 0 32 32 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 33 C 1 5.976 2 10 10 0 0 0 -0.01881230 0 2 0 0 034 C 2 7.5406 5 10 10 0 0 0 0.01582770 0 1 3 0 035 C 3 9.13501 10 10 0 0 0 0.005995580 0 2 4 0 036 C 4 10.740 7 10 10 0 0 0 0.01572190 0 3 5 0 037 C 5 12.3761 10 10 0 0 0 -0.01873290 0 4 0 0 033 C 1 5.976199096 10 10 0 0 0 -0.0188122512 0 0 2 0 0 0 34 C 2 7.540648947 10 10 0 0 0 0.01582769152 0 0 1 3 0 0 35 C 3 9.135010331 10 10 0 0 0 0.005995578231 0 0 2 4 0 0 36 C 4 10.74066208 10 10 0 0 0 0.01572185607 0 0 3 5 0 0 37 C 5 12.37612917 10 10 0 0 0 -0.01873287461 0 0 4 0 0 0 38 38 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 39 C 1 5.9573 9 10 10 0 0 0 -0.000523885 0 0 2 0 0 040 C 2 7.5564 10 10 0 0 0 -0.007620150 0 1 3 0 041 C 3 9.1410 1 10 10 0 0 0 0.01628810 0 2 4 0 042 C 4 10.756 4 10 10 0 0 0 -0.007614860 0 3 5 0 043 C 5 12.357 4 10 10 0 0 0 -0.0005291770 0 4 0 0 039 C 1 5.957386844 10 10 0 0 0 -0.0005238854765 0 0 2 0 0 0 40 C 2 7.556402726 10 10 0 0 0 -0.007620152386 0 0 1 3 0 0 41 C 3 9.141005909 10 10 0 0 0 0.01628807572 0 0 2 4 0 0 42 C 4 10.75638394 10 10 0 0 0 -0.007614860613 0 0 3 5 0 0 43 C 5 12.3573963 10 10 0 0 0 -0.000529177249 0 0 4 0 0 0 44 44 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 45 C 1 5.95686 10 10 0 0 0 -0.002952810 0 2 0 0 046 C 2 7.55128 10 10 0 0 0 0.002534760 0 1 3 0 047 C 3 9.15049 10 10 0 0 0 0.000846684 0 0 2 4 0 048 C 4 10.751 3 10 10 0 0 0 0.002534760 0 3 5 0 049 C 5 12.356 9 10 10 0 0 0 -0.002963390 0 4 0 0 045 C 1 5.956862959 10 10 0 0 0 -0.002952809049 0 0 2 0 0 0 46 C 2 7.551283014 10 10 0 0 0 0.002534759023 0 0 1 3 0 0 47 C 3 9.150494027 10 10 0 0 0 0.0008466835984 0 0 2 4 0 0 48 C 4 10.75125384 10 10 0 0 0 0.002534759023 0 0 3 5 0 0 49 C 5 12.35686712 10 10 0 0 0 -0.002963392594 0 0 4 0 0 0 50 50 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 51 C 1 5.9562 3 10 10 0 0 0 -0.001942080 0 2 0 0 052 C 2 7.55256 10 10 0 0 0 0.001121860 0 1 3 0 053 C 3 9.15101 10 10 0 0 0 0.0016087 0 0 2 4 0 054 C 4 10.7525 10 10 0 0 0 0.001169480 0 3 5 0 055 C 5 12.3562 10 10 0 0 0 -0.001957960 0 4 0 0 051 C 1 5.956226079 10 10 0 0 0 -0.001942080504 0 0 2 0 0 0 52 C 2 7.552560941 10 10 0 0 0 0.001121855768 0 0 1 3 0 0 53 C 3 9.15101428 10 10 0 0 0 0.001608698837 0 0 2 4 0 0 54 C 4 10.75253503 10 10 0 0 0 0.00116948172 0 0 3 5 0 0 55 C 5 12.3562229 10 10 0 0 0 -0.001957955821 0 0 4 0 0 0 56 56 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 57 C 1 5.955 10 10 0 0 0 -0.0007514320 0 2 0 0 058 C 2 7.5535 8 10 10 0 0 0 -2.64589e-05 0 0 1 3 0 059 C 3 9.15211 10 10 0 0 0 0.001566360 0 2 4 0 060 C 4 10.7536 10 10 0 0 0 -4.7626e-05 0 0 3 5 0 061 C 5 12.35 5 10 10 0 0 0 -0.0007408480 0 4 0 0 057 C 1 5.955002335 10 10 0 0 0 -0.0007514316936 0 0 2 0 0 0 58 C 2 7.553575625 10 10 0 0 0 -2.645886245e-05 0 0 1 3 0 0 59 C 3 9.152112593 10 10 0 0 0 0.001566364657 0 0 2 4 0 0 60 C 4 10.75363248 10 10 0 0 0 -4.762595241e-05 0 0 3 5 0 0 61 C 5 12.35496838 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 5.95425 10 10 0 0 0 -0.0003704240 0 2 0 0 064 C 2 7.55355 10 10 0 0 0 0.000439217 0 0 1 3 0 065 C 3 9.1536 8 10 10 0 0 0 -0.0001111270 0 2 4 0 066 C 4 10.753 6 10 10 0 0 0 0.0003598410 0 3 5 0 067 C 5 12.3542 10 10 0 0 0 -0.0003175060 0 4 0 0 063 C 1 5.954250903 10 10 0 0 0 -0.0003704240743 0 0 2 0 0 0 64 C 2 7.553552245 10 10 0 0 0 0.0004392171167 0 0 1 3 0 0 65 C 3 9.153678957 10 10 0 0 0 -0.0001111272223 0 0 2 4 0 0 66 C 4 10.75358953 10 10 0 0 0 0.0003598405293 0 0 3 5 0 0 67 C 5 12.35422753 10 10 0 0 0 -0.0003175063494 0 0 4 0 0 0 68 68 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 69 C 1 5.95388 10 10 0 0 0 -0.0001640450 0 2 0 0 070 C 2 7.55357 10 10 0 0 0 0.000169337 0 0 1 3 0 071 C 3 9.1535 8 10 10 0 0 0 5.29177e-06 0 0 2 4 0 072 C 4 10.7536 10 10 0 0 0 0.00014817 0 0 3 5 0 073 C 5 12.3539 10 10 0 0 0 -0.0001587530 0 4 0 0 069 C 1 5.953880479 10 10 0 0 0 -0.0001640449472 0 0 2 0 0 0 70 C 2 7.553574297 10 10 0 0 0 0.0001693367197 0 0 1 3 0 0 71 C 3 9.153575192 10 10 0 0 0 5.29177249e-06 0 0 2 4 0 0 72 C 4 10.75362746 10 10 0 0 0 0.0001481696297 0 0 3 5 0 0 73 C 5 12.35391002 10 10 0 0 0 -0.0001587531747 0 0 4 0 0 0 74 74 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 75 C 1 5.9537 2 10 10 0 0 0 -6.8793e-05 0 0 2 0 0 076 C 2 7.5535 9 10 10 0 0 0 6.35013e-05 0 0 1 3 0 077 C 3 9.1535 8 10 10 0 0 0 6.8793e-05 0 0 2 4 0 078 C 4 10.753 7 10 10 0 0 0 -1.05835e-05 0 0 3 5 0 079 C 5 12.353 8 10 10 0 0 0 -5.29177e-05 0 0 4 0 0 075 C 1 5.953716434 10 10 0 0 0 -6.879304237e-05 0 0 2 0 0 0 76 C 2 7.553588133 10 10 0 0 0 6.350126988e-05 0 0 1 3 0 0 77 C 3 9.153579908 10 10 0 0 0 6.879304237e-05 0 0 2 4 0 0 78 C 4 10.75365401 10 10 0 0 0 -1.058354498e-05 0 0 3 5 0 0 79 C 5 12.35375127 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 5.9536 5 10 10 0 0 0 -2.64589e-05 0 0 2 0 0 082 C 2 7.553 6 10 10 0 0 0 2.11671e-05 0 0 1 3 0 083 C 3 9.1535 9 10 10 0 0 0 6.35013e-05 0 0 2 4 0 084 C 4 10.753 7 10 10 0 0 0 -5.82095e-05 0 0 3 5 0 085 C 5 12.353 7 10 10 0 0 0 1.35525e-21 0 0 4 0 0 081 C 1 5.953647641 10 10 0 0 0 -2.645886245e-05 0 0 2 0 0 0 82 C 2 7.553596435 10 10 0 0 0 2.116708996e-05 0 0 1 3 0 0 83 C 3 9.153585018 10 10 0 0 0 6.350126988e-05 0 0 2 4 0 0 84 C 4 10.75365224 10 10 0 0 0 -5.820949739e-05 0 0 3 5 0 0 85 C 5 12.35369835 10 10 0 0 0 1.355252716e-21 0 0 4 0 0 0 86 86 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 87 C 1 5.95362 10 10 0 0 0 -1.05835e-05 0 0 2 0 0 088 C 2 7.5536 10 10 0 0 0 3.70424e-05 0 0 1 3 0 089 C 3 9.1536 5 10 10 0 0 0 2.03288e-21 0 0 2 4 0 090 C 4 10.753 7 10 10 0 0 0 -2.64589e-05 0 0 3 5 0 091 C 5 12.353 7 10 10 0 0 0 2.03288e-21 0 0 4 0 0 087 C 1 5.953621182 10 10 0 0 0 -1.058354498e-05 0 0 2 0 0 0 88 C 2 7.553600585 10 10 0 0 0 3.704240743e-05 0 0 1 3 0 0 89 C 3 9.153646334 10 10 0 0 0 2.032879073e-21 0 0 2 4 0 0 90 C 4 10.75365007 10 10 0 0 0 -2.645886245e-05 0 0 3 5 0 0 91 C 5 12.35369835 10 10 0 0 0 2.032879073e-21 0 0 4 0 0 0 92 92 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 93 C 1 5.95361 10 10 0 0 0 0 0 0 2 0 0 094 C 2 7.55361 10 10 0 0 0 0 0 0 1 3 0 095 C 3 9.1536 510 10 0 0 0 0 0 0 2 4 0 096 C 4 10.7536 10 10 0 0 0 0 0 0 3 5 0 097 C 5 12.353 710 10 0 0 0 0 0 0 4 0 0 093 C 1 5.953610598 10 10 0 0 0 0 0 0 2 0 0 0 94 C 2 7.553610271 10 10 0 0 0 0 0 0 1 3 0 0 95 C 3 9.153646334 10 10 0 0 0 0 0 0 2 4 0 0 96 C 4 10.75364827 10 10 0 0 0 0 0 0 3 5 0 0 97 C 5 12.35369835 10 10 0 0 0 0 0 0 4 0 0 0
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