782 lines
67 KiB
Plaintext
782 lines
67 KiB
Plaintext
Single layer MoS2
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768 atoms
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3 atom types
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0.0000000000000000 51.1523200000000177 xlo xhi
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0.0000000000000000 44.2992085825108320 ylo yhi
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-100.0000000000000000 100.0000000000000000 zlo zhi
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25.5761600000000088 0.0000000000000000 0.0000000000000000 xy xz yz
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Atoms
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1 1 2 -0.26 0.000000000000000 0.000000000000000 -1.596930000000000
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2 1 3 -0.26 0.000000000000000 0.000000000000000 1.596930000000000
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3 1 1 0.52 0.000000000000000 1.845800357604618 0.000000000000000
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4 1 2 -0.26 1.598510000000001 2.768700536406927 -1.596930000000000
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5 1 3 -0.26 1.598510000000001 2.768700536406927 1.596930000000000
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6 1 1 0.52 1.598510000000001 4.614500894011545 0.000000000000000
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7 1 2 -0.26 3.197020000000001 5.537401072813854 -1.596930000000000
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8 1 3 -0.26 3.197020000000001 5.537401072813854 1.596930000000000
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9 1 1 0.52 3.197020000000001 7.383201430418472 0.000000000000000
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10 1 2 -0.26 4.795530000000002 8.306101609220781 -1.596930000000000
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11 1 3 -0.26 4.795530000000002 8.306101609220781 1.596930000000000
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12 1 1 0.52 4.795530000000002 10.151901966825399 0.000000000000000
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13 1 2 -0.26 6.394040000000002 11.074802145627708 -1.596930000000000
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14 1 3 -0.26 6.394040000000002 11.074802145627708 1.596930000000000
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15 1 1 0.52 6.394040000000002 12.920602503232326 0.000000000000000
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16 1 2 -0.26 7.992550000000003 13.843502682034635 -1.596930000000000
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17 1 3 -0.26 7.992550000000003 13.843502682034635 1.596930000000000
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18 1 1 0.52 7.992550000000003 15.689303039639253 0.000000000000000
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19 1 2 -0.26 9.591060000000003 16.612203218441562 -1.596930000000000
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20 1 3 -0.26 9.591060000000003 16.612203218441562 1.596930000000000
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21 1 1 0.52 9.591060000000003 18.458003576046180 0.000000000000000
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22 1 2 -0.26 11.189570000000004 19.380903754848489 -1.596930000000000
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23 1 3 -0.26 11.189570000000004 19.380903754848489 1.596930000000000
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24 1 1 0.52 11.189570000000004 21.226704112453107 0.000000000000000
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25 1 2 -0.26 12.788080000000004 22.149604291255416 -1.596930000000000
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26 1 3 -0.26 12.788080000000004 22.149604291255416 1.596930000000000
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27 1 1 0.52 12.788080000000004 23.995404648860034 0.000000000000000
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28 1 2 -0.26 14.386590000000005 24.918304827662343 -1.596930000000000
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29 1 3 -0.26 14.386590000000005 24.918304827662343 1.596930000000000
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30 1 1 0.52 14.386590000000005 26.764105185266961 0.000000000000000
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31 1 2 -0.26 15.985100000000006 27.687005364069270 -1.596930000000000
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32 1 3 -0.26 15.985100000000006 27.687005364069270 1.596930000000000
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33 1 1 0.52 15.985100000000006 29.532805721673888 0.000000000000000
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34 1 2 -0.26 17.583610000000006 30.455705900476197 -1.596930000000000
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35 1 3 -0.26 17.583610000000006 30.455705900476197 1.596930000000000
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36 1 1 0.52 17.583610000000006 32.301506258080815 0.000000000000000
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37 1 2 -0.26 19.182120000000007 33.224406436883124 -1.596930000000000
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38 1 3 -0.26 19.182120000000007 33.224406436883124 1.596930000000000
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39 1 1 0.52 19.182120000000007 35.070206794487742 0.000000000000000
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40 1 2 -0.26 20.780630000000007 35.993106973290051 -1.596930000000000
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41 1 3 -0.26 20.780630000000007 35.993106973290051 1.596930000000000
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42 1 1 0.52 20.780630000000007 37.838907330894669 0.000000000000000
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43 1 2 -0.26 22.379140000000008 38.761807509696978 -1.596930000000000
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44 1 3 -0.26 22.379140000000008 38.761807509696978 1.596930000000000
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45 1 1 0.52 22.379140000000008 40.607607867301596 0.000000000000000
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46 1 2 -0.26 23.977650000000008 41.530508046103905 -1.596930000000000
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47 1 3 -0.26 23.977650000000008 41.530508046103905 1.596930000000000
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48 1 1 0.52 23.977650000000008 43.376308403708523 0.000000000000000
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49 1 2 -0.26 3.197020000000001 0.000000000000000 -1.596930000000000
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50 1 3 -0.26 3.197020000000001 0.000000000000000 1.596930000000000
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51 1 1 0.52 3.197020000000001 1.845800357604618 0.000000000000000
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52 1 2 -0.26 4.795530000000002 2.768700536406927 -1.596930000000000
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53 1 3 -0.26 4.795530000000002 2.768700536406927 1.596930000000000
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54 1 1 0.52 4.795530000000002 4.614500894011545 0.000000000000000
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55 1 2 -0.26 6.394040000000002 5.537401072813854 -1.596930000000000
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56 1 3 -0.26 6.394040000000002 5.537401072813854 1.596930000000000
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57 1 1 0.52 6.394040000000002 7.383201430418472 0.000000000000000
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58 1 2 -0.26 7.992550000000003 8.306101609220781 -1.596930000000000
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59 1 3 -0.26 7.992550000000003 8.306101609220781 1.596930000000000
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60 1 1 0.52 7.992550000000003 10.151901966825399 0.000000000000000
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61 1 2 -0.26 9.591060000000003 11.074802145627708 -1.596930000000000
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62 1 3 -0.26 9.591060000000003 11.074802145627708 1.596930000000000
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63 1 1 0.52 9.591060000000003 12.920602503232326 0.000000000000000
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64 1 2 -0.26 11.189570000000004 13.843502682034635 -1.596930000000000
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65 1 3 -0.26 11.189570000000004 13.843502682034635 1.596930000000000
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66 1 1 0.52 11.189570000000004 15.689303039639253 0.000000000000000
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67 1 2 -0.26 12.788080000000004 16.612203218441562 -1.596930000000000
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68 1 3 -0.26 12.788080000000004 16.612203218441562 1.596930000000000
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69 1 1 0.52 12.788080000000004 18.458003576046180 0.000000000000000
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70 1 2 -0.26 14.386590000000005 19.380903754848489 -1.596930000000000
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71 1 3 -0.26 14.386590000000005 19.380903754848489 1.596930000000000
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72 1 1 0.52 14.386590000000005 21.226704112453107 0.000000000000000
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73 1 2 -0.26 15.985100000000006 22.149604291255416 -1.596930000000000
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74 1 3 -0.26 15.985100000000006 22.149604291255416 1.596930000000000
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75 1 1 0.52 15.985100000000006 23.995404648860034 0.000000000000000
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76 1 2 -0.26 17.583610000000006 24.918304827662343 -1.596930000000000
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77 1 3 -0.26 17.583610000000006 24.918304827662343 1.596930000000000
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78 1 1 0.52 17.583610000000006 26.764105185266961 0.000000000000000
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79 1 2 -0.26 19.182120000000007 27.687005364069270 -1.596930000000000
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80 1 3 -0.26 19.182120000000007 27.687005364069270 1.596930000000000
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81 1 1 0.52 19.182120000000007 29.532805721673888 0.000000000000000
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82 1 2 -0.26 20.780630000000007 30.455705900476197 -1.596930000000000
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83 1 3 -0.26 20.780630000000007 30.455705900476197 1.596930000000000
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84 1 1 0.52 20.780630000000007 32.301506258080815 0.000000000000000
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85 1 2 -0.26 22.379140000000008 33.224406436883124 -1.596930000000000
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86 1 3 -0.26 22.379140000000008 33.224406436883124 1.596930000000000
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87 1 1 0.52 22.379140000000008 35.070206794487742 0.000000000000000
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88 1 2 -0.26 23.977650000000008 35.993106973290051 -1.596930000000000
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89 1 3 -0.26 23.977650000000008 35.993106973290051 1.596930000000000
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90 1 1 0.52 23.977650000000008 37.838907330894669 0.000000000000000
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91 1 2 -0.26 25.576160000000009 38.761807509696978 -1.596930000000000
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92 1 3 -0.26 25.576160000000009 38.761807509696978 1.596930000000000
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93 1 1 0.52 25.576160000000009 40.607607867301596 0.000000000000000
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94 1 2 -0.26 27.174670000000009 41.530508046103905 -1.596930000000000
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95 1 3 -0.26 27.174670000000009 41.530508046103905 1.596930000000000
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96 1 1 0.52 27.174670000000009 43.376308403708523 0.000000000000000
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97 1 2 -0.26 6.394040000000002 0.000000000000000 -1.596930000000000
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98 1 3 -0.26 6.394040000000002 0.000000000000000 1.596930000000000
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99 1 1 0.52 6.394040000000002 1.845800357604618 0.000000000000000
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100 1 2 -0.26 7.992550000000003 2.768700536406927 -1.596930000000000
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101 1 3 -0.26 7.992550000000003 2.768700536406927 1.596930000000000
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102 1 1 0.52 7.992550000000003 4.614500894011545 0.000000000000000
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103 1 2 -0.26 9.591060000000003 5.537401072813854 -1.596930000000000
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104 1 3 -0.26 9.591060000000003 5.537401072813854 1.596930000000000
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105 1 1 0.52 9.591060000000003 7.383201430418472 0.000000000000000
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106 1 2 -0.26 11.189570000000004 8.306101609220781 -1.596930000000000
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107 1 3 -0.26 11.189570000000004 8.306101609220781 1.596930000000000
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108 1 1 0.52 11.189570000000004 10.151901966825399 0.000000000000000
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109 1 2 -0.26 12.788080000000004 11.074802145627708 -1.596930000000000
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110 1 3 -0.26 12.788080000000004 11.074802145627708 1.596930000000000
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111 1 1 0.52 12.788080000000004 12.920602503232326 0.000000000000000
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112 1 2 -0.26 14.386590000000005 13.843502682034635 -1.596930000000000
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113 1 3 -0.26 14.386590000000005 13.843502682034635 1.596930000000000
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114 1 1 0.52 14.386590000000005 15.689303039639253 0.000000000000000
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115 1 2 -0.26 15.985100000000006 16.612203218441562 -1.596930000000000
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116 1 3 -0.26 15.985100000000006 16.612203218441562 1.596930000000000
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117 1 1 0.52 15.985100000000006 18.458003576046180 0.000000000000000
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118 1 2 -0.26 17.583610000000006 19.380903754848489 -1.596930000000000
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119 1 3 -0.26 17.583610000000006 19.380903754848489 1.596930000000000
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120 1 1 0.52 17.583610000000006 21.226704112453107 0.000000000000000
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121 1 2 -0.26 19.182120000000007 22.149604291255416 -1.596930000000000
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122 1 3 -0.26 19.182120000000007 22.149604291255416 1.596930000000000
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123 1 1 0.52 19.182120000000007 23.995404648860034 0.000000000000000
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124 1 2 -0.26 20.780630000000007 24.918304827662343 -1.596930000000000
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125 1 3 -0.26 20.780630000000007 24.918304827662343 1.596930000000000
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126 1 1 0.52 20.780630000000007 26.764105185266961 0.000000000000000
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127 1 2 -0.26 22.379140000000008 27.687005364069270 -1.596930000000000
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128 1 3 -0.26 22.379140000000008 27.687005364069270 1.596930000000000
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129 1 1 0.52 22.379140000000008 29.532805721673888 0.000000000000000
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130 1 2 -0.26 23.977650000000008 30.455705900476197 -1.596930000000000
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131 1 3 -0.26 23.977650000000008 30.455705900476197 1.596930000000000
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132 1 1 0.52 23.977650000000008 32.301506258080815 0.000000000000000
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133 1 2 -0.26 25.576160000000009 33.224406436883124 -1.596930000000000
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134 1 3 -0.26 25.576160000000009 33.224406436883124 1.596930000000000
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135 1 1 0.52 25.576160000000009 35.070206794487742 0.000000000000000
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136 1 2 -0.26 27.174670000000009 35.993106973290051 -1.596930000000000
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137 1 3 -0.26 27.174670000000009 35.993106973290051 1.596930000000000
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138 1 1 0.52 27.174670000000009 37.838907330894669 0.000000000000000
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139 1 2 -0.26 28.773180000000010 38.761807509696978 -1.596930000000000
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140 1 3 -0.26 28.773180000000010 38.761807509696978 1.596930000000000
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141 1 1 0.52 28.773180000000010 40.607607867301596 0.000000000000000
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142 1 2 -0.26 30.371690000000011 41.530508046103905 -1.596930000000000
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143 1 3 -0.26 30.371690000000011 41.530508046103905 1.596930000000000
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144 1 1 0.52 30.371690000000011 43.376308403708523 0.000000000000000
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145 1 2 -0.26 9.591060000000003 0.000000000000000 -1.596930000000000
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146 1 3 -0.26 9.591060000000003 0.000000000000000 1.596930000000000
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147 1 1 0.52 9.591060000000003 1.845800357604618 0.000000000000000
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148 1 2 -0.26 11.189570000000004 2.768700536406927 -1.596930000000000
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149 1 3 -0.26 11.189570000000004 2.768700536406927 1.596930000000000
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150 1 1 0.52 11.189570000000004 4.614500894011545 0.000000000000000
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151 1 2 -0.26 12.788080000000004 5.537401072813854 -1.596930000000000
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152 1 3 -0.26 12.788080000000004 5.537401072813854 1.596930000000000
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153 1 1 0.52 12.788080000000004 7.383201430418472 0.000000000000000
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154 1 2 -0.26 14.386590000000005 8.306101609220781 -1.596930000000000
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155 1 3 -0.26 14.386590000000005 8.306101609220781 1.596930000000000
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156 1 1 0.52 14.386590000000005 10.151901966825399 0.000000000000000
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157 1 2 -0.26 15.985100000000006 11.074802145627708 -1.596930000000000
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158 1 3 -0.26 15.985100000000006 11.074802145627708 1.596930000000000
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159 1 1 0.52 15.985100000000006 12.920602503232326 0.000000000000000
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160 1 2 -0.26 17.583610000000006 13.843502682034635 -1.596930000000000
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161 1 3 -0.26 17.583610000000006 13.843502682034635 1.596930000000000
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162 1 1 0.52 17.583610000000006 15.689303039639253 0.000000000000000
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163 1 2 -0.26 19.182120000000007 16.612203218441562 -1.596930000000000
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164 1 3 -0.26 19.182120000000007 16.612203218441562 1.596930000000000
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165 1 1 0.52 19.182120000000007 18.458003576046180 0.000000000000000
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166 1 2 -0.26 20.780630000000007 19.380903754848489 -1.596930000000000
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167 1 3 -0.26 20.780630000000007 19.380903754848489 1.596930000000000
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168 1 1 0.52 20.780630000000007 21.226704112453107 0.000000000000000
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169 1 2 -0.26 22.379140000000008 22.149604291255416 -1.596930000000000
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170 1 3 -0.26 22.379140000000008 22.149604291255416 1.596930000000000
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171 1 1 0.52 22.379140000000008 23.995404648860034 0.000000000000000
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172 1 2 -0.26 23.977650000000008 24.918304827662343 -1.596930000000000
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173 1 3 -0.26 23.977650000000008 24.918304827662343 1.596930000000000
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174 1 1 0.52 23.977650000000008 26.764105185266961 0.000000000000000
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175 1 2 -0.26 25.576160000000009 27.687005364069270 -1.596930000000000
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176 1 3 -0.26 25.576160000000009 27.687005364069270 1.596930000000000
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177 1 1 0.52 25.576160000000009 29.532805721673888 0.000000000000000
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178 1 2 -0.26 27.174670000000009 30.455705900476197 -1.596930000000000
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179 1 3 -0.26 27.174670000000009 30.455705900476197 1.596930000000000
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180 1 1 0.52 27.174670000000009 32.301506258080815 0.000000000000000
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181 1 2 -0.26 28.773180000000010 33.224406436883124 -1.596930000000000
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182 1 3 -0.26 28.773180000000010 33.224406436883124 1.596930000000000
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183 1 1 0.52 28.773180000000010 35.070206794487742 0.000000000000000
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184 1 2 -0.26 30.371690000000011 35.993106973290051 -1.596930000000000
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185 1 3 -0.26 30.371690000000011 35.993106973290051 1.596930000000000
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186 1 1 0.52 30.371690000000011 37.838907330894669 0.000000000000000
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187 1 2 -0.26 31.970200000000011 38.761807509696978 -1.596930000000000
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188 1 3 -0.26 31.970200000000011 38.761807509696978 1.596930000000000
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189 1 1 0.52 31.970200000000011 40.607607867301596 0.000000000000000
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190 1 2 -0.26 33.568710000000012 41.530508046103905 -1.596930000000000
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191 1 3 -0.26 33.568710000000012 41.530508046103905 1.596930000000000
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192 1 1 0.52 33.568710000000012 43.376308403708523 0.000000000000000
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193 1 2 -0.26 12.788080000000004 0.000000000000000 -1.596930000000000
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194 1 3 -0.26 12.788080000000004 0.000000000000000 1.596930000000000
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195 1 1 0.52 12.788080000000004 1.845800357604618 0.000000000000000
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196 1 2 -0.26 14.386590000000005 2.768700536406927 -1.596930000000000
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197 1 3 -0.26 14.386590000000005 2.768700536406927 1.596930000000000
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198 1 1 0.52 14.386590000000005 4.614500894011545 0.000000000000000
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199 1 2 -0.26 15.985100000000006 5.537401072813854 -1.596930000000000
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200 1 3 -0.26 15.985100000000006 5.537401072813854 1.596930000000000
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201 1 1 0.52 15.985100000000006 7.383201430418472 0.000000000000000
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202 1 2 -0.26 17.583610000000006 8.306101609220781 -1.596930000000000
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203 1 3 -0.26 17.583610000000006 8.306101609220781 1.596930000000000
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204 1 1 0.52 17.583610000000006 10.151901966825399 0.000000000000000
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205 1 2 -0.26 19.182120000000007 11.074802145627708 -1.596930000000000
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206 1 3 -0.26 19.182120000000007 11.074802145627708 1.596930000000000
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207 1 1 0.52 19.182120000000007 12.920602503232326 0.000000000000000
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208 1 2 -0.26 20.780630000000007 13.843502682034635 -1.596930000000000
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209 1 3 -0.26 20.780630000000007 13.843502682034635 1.596930000000000
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210 1 1 0.52 20.780630000000007 15.689303039639253 0.000000000000000
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211 1 2 -0.26 22.379140000000008 16.612203218441562 -1.596930000000000
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212 1 3 -0.26 22.379140000000008 16.612203218441562 1.596930000000000
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213 1 1 0.52 22.379140000000008 18.458003576046180 0.000000000000000
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214 1 2 -0.26 23.977650000000008 19.380903754848489 -1.596930000000000
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215 1 3 -0.26 23.977650000000008 19.380903754848489 1.596930000000000
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216 1 1 0.52 23.977650000000008 21.226704112453107 0.000000000000000
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217 1 2 -0.26 25.576160000000009 22.149604291255416 -1.596930000000000
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218 1 3 -0.26 25.576160000000009 22.149604291255416 1.596930000000000
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219 1 1 0.52 25.576160000000009 23.995404648860034 0.000000000000000
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220 1 2 -0.26 27.174670000000009 24.918304827662343 -1.596930000000000
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221 1 3 -0.26 27.174670000000009 24.918304827662343 1.596930000000000
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222 1 1 0.52 27.174670000000009 26.764105185266961 0.000000000000000
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223 1 2 -0.26 28.773180000000010 27.687005364069270 -1.596930000000000
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224 1 3 -0.26 28.773180000000010 27.687005364069270 1.596930000000000
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225 1 1 0.52 28.773180000000010 29.532805721673888 0.000000000000000
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226 1 2 -0.26 30.371690000000011 30.455705900476197 -1.596930000000000
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227 1 3 -0.26 30.371690000000011 30.455705900476197 1.596930000000000
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228 1 1 0.52 30.371690000000011 32.301506258080815 0.000000000000000
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229 1 2 -0.26 31.970200000000011 33.224406436883124 -1.596930000000000
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230 1 3 -0.26 31.970200000000011 33.224406436883124 1.596930000000000
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