- Timestamp:
- Aug 2, 2017, 9:56:13 PM (8 years ago)
- Branches:
- ForceAnnealing_with_BondGraph_continued
- Children:
- fcc860
- Parents:
- bef5b3
- File:
-
- 1 edited
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tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data
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ATOMDATA type Id x=3 u=3 F=3 neighbors=4 21 C 1 5.99 72 10 10 0 0 0 -0.02726320 0 2 0 0 022 C 2 7. 51063 10 10 0 0 0 -0.1533130 0 1 3 0 023 C 3 8.91959 10 10 0 0 0 0.3611630 0 2 4 0 024 C 4 10. 7106 10 10 0 0 0 -0.1533340 0 3 5 0 025 C 5 12.39 72 10 10 0 0 0 -0.02725260 0 4 0 0 021 C 1 5.99682 10 10 0 0 0 -0.0555001 0 0 2 0 0 0 22 C 2 7.49194 10 10 0 0 0 0.0408101 0 0 1 3 0 0 23 C 3 9.06418 10 10 0 0 0 0.0294117 0 0 2 4 0 0 24 C 4 10.692 10 10 0 0 0 0.0407361 0 0 3 5 0 0 25 C 5 12.3968 10 10 0 0 0 -0.0554578 0 0 4 0 0 0 26 26 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 27 C 1 5.9 9518 10 10 0 0 0 -0.04581090 0 2 0 0 028 C 2 7. 49748 10 10 0 0 0 -0.05528310 0 1 3 0 029 C 3 9. 01424 10 10 0 0 0 0.2021720 0 2 4 0 030 C 4 10. 6975 10 10 0 0 0 -0.05525140 0 3 5 0 031 C 5 12.3 952 10 10 0 0 0 -0.04582670 0 4 0 0 027 C 1 5.98683 10 10 0 0 0 0.0968606 0 0 2 0 0 0 28 C 2 7.76987 10 10 0 0 0 -0.226176 0 0 1 3 0 0 29 C 3 9.1255 10 10 0 0 0 0.259281 0 0 2 4 0 0 30 C 4 10.9711 10 10 0 0 0 -0.227493 0 0 3 5 0 0 31 C 5 12.3868 10 10 0 0 0 0.0975274 0 0 4 0 0 0 32 32 # 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ATOMDATA type Id x=3 u=3 F=3 neighbors=4 45 C 1 5.9 0026 10 10 0 0 0 -0.0168120 0 2 0 0 046 C 2 7. 49784 10 10 0 0 0 -0.00511185 0 0 1 3 0 047 C 3 9. 0682 10 10 0 0 0 0.04386350 0 2 4 0 048 C 4 10. 6978 10 10 0 0 0 -0.005641030 0 3 5 0 049 C 5 12.3 002 10 10 0 0 0 -0.0162987 0 0 4 0 0 045 C 1 5.99083 10 10 0 0 0 -0.00263001 0 0 2 0 0 0 46 C 2 7.58586 10 10 0 0 0 8.99601e-05 0 0 1 3 0 0 47 C 3 9.18106 10 10 0 0 0 0.00510127 0 0 2 4 0 0 48 C 4 10.7859 10 10 0 0 0 3.17506e-05 0 0 3 5 0 0 49 C 5 12.3908 10 10 0 0 0 -0.00259297 0 0 4 0 0 0 50 50 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 51 C 1 5. 89948 10 10 0 0 0 -0.001280610 0 2 0 0 052 C 2 7. 49779 10 10 0 0 0 -0.01440420 0 1 3 0 053 C 3 9. 0829 10 10 0 0 0 0.03134850 0 2 4 0 054 C 4 10. 6978 10 10 0 0 0 -0.01439360 0 3 5 0 055 C 5 12. 2995 10 10 0 0 0 -0.001270030 0 4 0 0 051 C 1 5.99028 10 10 0 0 0 -0.00229134 0 0 2 0 0 0 52 C 2 7.58595 10 10 0 0 0 -7.40848e-05 0 0 1 3 0 0 53 C 3 9.18148 10 10 0 0 0 0.00470439 0 0 2 4 0 0 54 C 4 10.7859 10 10 0 0 0 -1.05835e-05 0 0 3 5 0 0 55 C 5 12.3903 10 10 0 0 0 -0.00232838 0 0 4 0 0 0 56 56 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 57 C 1 5. 89943 10 10 0 0 0 -0.000894310 0 2 0 0 058 C 2 7. 4976 10 10 0 0 0 -0.006985140 0 1 3 0 059 C 3 9. 09115 10 10 0 0 0 0.0157642 0 0 2 4 0 060 C 4 10. 6975 10 10 0 0 0 -0.006985140 0 3 5 0 061 C 5 12. 2994 10 10 0 0 0 -0.0008996010 0 4 0 0 057 C 1 5.98655 10 10 0 0 0 -0.000317506 0 0 2 0 0 0 58 C 2 7.58595 10 10 0 0 0 0.000587387 0 0 1 3 0 0 59 C 3 9.18646 10 10 0 0 0 -0.00056622 0 0 2 4 0 0 60 C 4 10.7859 10 10 0 0 0 0.000243422 0 0 3 5 0 0 61 C 5 12.3858 10 10 0 0 0 5.29177e-05 0 0 4 0 0 0 62 62 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 63 C 1 5. 8993 10 10 0 0 0 -0.0009683940 0 2 0 0 064 C 2 7. 49756 10 10 0 0 0 -0.00244480 0 1 3 0 065 C 3 9. 09342 10 10 0 0 0 0.006773470 0 2 4 0 066 C 4 10. 6974 10 10 0 0 0 -0.002354840 0 3 5 0 067 C 5 12. 2993 10 10 0 0 0 -0.001005440 0 4 0 0 063 C 1 5.98596 10 10 0 0 0 -5.29177e-06 0 0 2 0 0 0 64 C 2 7.58595 10 10 0 0 0 0.000275172 0 0 1 3 0 0 65 C 3 9.18646 10 10 0 0 0 -0.00056622 0 0 2 4 0 0 66 C 4 10.7859 10 10 0 0 0 0.000243422 0 0 3 5 0 0 67 C 5 12.3858 10 10 0 0 0 5.29177e-05 0 0 4 0 0 0 68 68 # 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ATOMDATA type Id x=3 u=3 F=3 neighbors=4 81 C 1 5. 89456 10 10 0 0 0 0.001576950 0 2 0 0 082 C 2 7. 49746 10 10 0 0 0 -0.002841680 0 1 3 0 083 C 3 9. 09627 10 10 0 0 0 0.002465970 0 2 4 0 084 C 4 10. 6972 10 10 0 0 0 -0.001201230 0 3 5 0 085 C 5 12. 2974 10 10 0 0 0 -4.33681e-200 0 4 0 0 081 C 1 5.98595 10 10 0 0 0 0.000137586 0 0 2 0 0 0 82 C 2 7.58621 10 10 0 0 0 -1.58753e-05 0 0 1 3 0 0 83 C 3 9.18644 10 10 0 0 0 -0.000407466 0 0 2 4 0 0 84 C 4 10.7859 10 10 0 0 0 0.000232838 0 0 3 5 0 0 85 C 5 12.3858 10 10 0 0 0 5.29177e-05 0 0 4 0 0 0 86 86 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 87 C 1 5. 89484 10 10 0 0 0 0.001534610 0 2 0 0 088 C 2 7. 49735 10 10 0 0 0 -0.002164330 0 1 3 0 089 C 3 9. 09684 10 10 0 0 0 0.001121860 0 2 4 0 090 C 4 10. 6971 10 10 0 0 0 -0.0003862990 0 3 5 0 091 C 5 12. 2974 10 10 0 0 0 -0.000105835 0 0 4 0 0 087 C 1 5.98595 10 10 0 0 0 0.000137586 0 0 2 0 0 0 88 C 2 7.58621 10 10 0 0 0 -5.82095e-05 0 0 1 3 0 0 89 C 3 9.18636 10 10 0 0 0 -0.000322798 0 0 2 4 0 0 90 C 4 10.7859 10 10 0 0 0 0.000190504 0 0 3 5 0 0 91 C 5 12.3858 10 10 0 0 0 5.29177e-05 0 0 4 0 0 0 92 92 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 93 C 1 5.89634 10 10 0 0 0 0.00132823 0 0 2 0 0 0 94 C 2 7.49721 10 10 0 0 0 -0.00159812 0 0 1 3 0 0 95 C 3 9.09695 10 10 0 0 0 0.000407466 0 0 2 4 0 0 96 C 4 10.6971 10 10 0 0 0 2.11671e-05 0 0 3 5 0 0 97 C 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 99 C 1 5.89699 10 10 0 0 0 0.000460384 0 0 2 0 0 0 100 C 2 7.49715 10 10 0 0 0 -0.00059797 0 0 1 3 0 0 101 C 3 9.09698 10 10 0 0 0 0.000216963 0 0 2 4 0 0 102 C 4 10.6971 10 10 0 0 0 7.93766e-05 0 0 3 5 0 0 103 C 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=4 105 C 1 5.89703 10 10 0 0 0 8.46684e-05 0 0 2 0 0 0 106 C 2 7.49714 10 10 0 0 0 -0.000174628 0 0 1 3 0 0 107 C 3 9.09699 10 10 0 0 0 0.000153461 0 0 2 4 0 0 108 C 4 10.6971 10 10 0 0 0 4.23342e-05 0 0 3 5 0 0 109 C 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=4 111 C 1 5.89704 10 10 0 0 0 5.82095e-05 0 0 2 0 0 0 112 C 2 7.49714 10 10 0 0 0 -0.000137586 0 0 1 3 0 0 113 C 3 9.09702 10 10 0 0 0 0.000137586 0 0 2 4 0 0 114 C 4 10.6971 10 10 0 0 0 4.7626e-05 0 0 3 5 0 0 115 C 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=4 117 C 1 5.89705 10 10 0 0 0 5.29177e-05 0 0 2 0 0 0 118 C 2 7.49714 10 10 0 0 0 -0.000116419 0 0 1 3 0 0 119 C 3 9.09708 10 10 0 0 0 0.000105835 0 0 2 4 0 0 120 C 4 10.6971 10 10 0 0 0 6.35013e-05 0 0 3 5 0 0 121 C 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=4 123 C 1 5.8971 10 10 0 0 0 4.7626e-05 0 0 2 0 0 0 124 C 2 7.49713 10 10 0 0 0 -7.93766e-05 0 0 1 3 0 0 125 C 3 9.09711 10 10 0 0 0 4.23342e-05 0 0 2 4 0 0 126 C 4 10.6971 10 10 0 0 0 9.52519e-05 0 0 3 5 0 0 127 C 5 12.2973 10 10 0 0 0 -0.000105835 0 0 4 0 0 0 93 C 1 5.98595 10 10 0 0 0 0 0 0 2 0 0 0 94 C 2 7.58621 10 10 0 0 0 0 0 0 1 3 0 0 95 C 3 9.18607 10 10 0 0 0 0 0 0 2 4 0 0 96 C 4 10.786 10 10 0 0 0 0 0 0 3 5 0 0 97 C 5 12.3858 10 10 0 0 0 0 0 0 4 0 0 0
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