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https://asciireactor.com/otho/lammps-graphene.git
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1763 lines
85 KiB
Plaintext
Executable File
1763 lines
85 KiB
Plaintext
Executable File
ITEM: TIMESTEP
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0
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ITEM: NUMBER OF ATOMS
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872
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ITEM: BOX BOUNDS mm mm mm
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-30 30
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-25 25
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-1 1
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ITEM: ATOMS id element x y z fx fy fz
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1 C -4.0985 16.7869 0 -3.95264 -2.34932 0
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2 C -3.58869 18.113 0 -4.11265 1.95953 0
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3 C -5.11814 14.1345 0 5318.31 1978.96 0
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4 C -3.71364 14.357 0 1.65354 0.266111 0
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5 C -3.20383 15.6831 0 -0.13239 0.695254 0
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6 C -1.79933 15.9056 0 -150.805 -12.4135 0
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7 C -5.2431 10.3784 0 -3.57822 -2.15202 0
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8 C -4.73328 11.7046 0 -2.95257 1.86119 0
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9 C -3.32879 11.9271 0 -0.382158 0.292795 0
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10 C -2.81897 13.2532 0 -0.580182 -0.718401 0
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11 C -1.41448 13.4757 0 -2.82442 3.07907 0
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12 C -0.904659 14.8019 0 -191.474 -56.2233 0
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13 C -6.77255 6.39991 0 -2.65503 -2.41003 0
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14 C -6.26273 7.72608 0 -2.5082 -1.0501 0
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15 C -4.85824 7.94853 0 -0.337769 0.212487 0
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16 C -4.34842 9.27471 0 0.107281 -0.119996 0
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17 C -2.94393 9.49716 0 -0.0377659 -0.00718055 0
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18 C -2.43411 10.8233 0 0.0366546 0.0094645 0
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19 C -1.02962 11.0458 0 0.491765 -0.17578 0
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20 C -0.519801 12.372 0 3.41381 0.250938 0
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21 C -7.79218 3.74756 0 1.71203 -8.48262 0
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22 C -6.38769 3.97 0 -0.233947 -0.0556563 0
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23 C -5.87787 5.29618 0 0.3469 -0.0173033 0
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24 C -4.47338 5.51863 0 -0.0373116 -0.00594833 0
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25 C -3.96356 6.84481 0 0.0375289 0.00566673 0
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26 C -2.55907 7.06726 0 -0.0374431 -0.00627471 0
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27 C -2.04925 8.39343 0 0.0372861 0.00620166 0
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28 C -0.644759 8.61588 0 0.391335 0.0333774 0
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29 C -0.134942 9.94206 0 2.67972 1.46544 0
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30 C 1.26955 10.1645 0 -759.452 118.506 0
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31 C -7.91714 -0.00852291 0 10.0199 -18.398 0
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32 C -7.40732 1.31765 0 46.1667 -15.352 0
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33 C -6.00283 1.5401 0 -1.82531 0.117462 0
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34 C -5.49301 2.86628 0 0.0374831 0.00587499 0
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35 C -4.08852 3.08873 0 -0.0374716 -0.00629738 0
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36 C -3.5787 4.4149 0 0.0374629 0.00629994 0
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37 C -2.17421 4.63735 0 -0.0375157 -0.00567787 0
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38 C -1.66439 5.96353 0 0.0373009 0.00594944 0
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39 C -0.2599 6.18598 0 -0.037431 -0.00586936 0
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40 C 0.249917 7.51216 0 0.471744 0.600188 0
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41 C 1.65441 7.73461 0 4.45071 2.47658 0
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42 C -7.53228 -2.43843 0 0.787089 -4.3549 0
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43 C -7.02246 -1.11225 0 -1.41898 1.48226 0
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44 C -5.61797 -0.889799 0 -0.759469 -0.12033 0
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45 C -5.10815 0.436377 0 0.0376931 0.00595441 0
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46 C -3.70366 0.658827 0 -0.0376971 -0.00596533 0
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47 C -3.19384 1.985 0 0.0374007 0.00618257 0
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48 C -1.78935 2.20745 0 -0.0376061 -0.00560381 0
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49 C -1.27953 3.53363 0 0.0374044 0.00568465 0
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50 C 0.124958 3.75608 0 -0.0375583 -0.00616138 0
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51 C 0.634775 5.08225 0 0.0377442 0.00629292 0
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52 C 2.03927 5.3047 0 -0.0847698 -0.288139 0
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53 C 2.54909 6.63088 0 5.33272 -3.29235 0
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54 C -7.14742 -4.86833 0 -2.28549 -2.17756 0
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55 C -6.63761 -3.54215 0 10.9246 1.58727 0
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56 C -5.23311 -3.3197 0 -0.826118 -0.130791 0
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57 C -4.7233 -1.99353 0 0.0378856 0.00515804 0
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58 C -3.3188 -1.77108 0 -0.0341023 -0.00556379 0
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59 C -2.80899 -0.4449 0 0.0380148 0.00584432 0
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60 C -1.40449 -0.22245 0 -0.0378567 -0.00615711 0
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61 C -0.894676 1.10373 0 0.0377529 0.00566163 0
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62 C 0.509817 1.32618 0 0.526693 -0.0922554 0
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63 C 1.01963 2.65235 0 -0.120417 -0.219552 0
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64 C 2.42413 2.8748 0 2.20088 -4.47788 0
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65 C 2.93394 4.20098 0 5.43626 -2.00658 0
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66 C -6.76256 -7.29823 0 1.81804 0.351247 0
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67 C -6.25275 -5.97205 0 0.900936 -1.40389 0
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68 C -4.84825 -5.7496 0 0.391147 -0.305322 0
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69 C -4.33844 -4.42343 0 0.126187 -0.061983 0
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70 C -2.93394 -4.20098 0 -6.26095 -4.1564 0
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71 C -2.42413 -2.8748 0 -1.75795 3.7337 0
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72 C -1.01963 -2.65235 0 -16.9675 20.6261 0
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73 C -0.509817 -1.32618 0 -1.30466 1.2859 0
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74 C 0.894676 -1.10373 0 -4.11504 -3.01821 0
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75 C 1.40449 0.22245 0 1.72669 -3.56919 0
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76 C -6.37771 -9.72813 0 -42.6213 13.4993 0
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77 C -5.86789 -8.40196 0 0.114199 3.64594 0
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78 C -4.4634 -8.17951 0 -10.4254 -0.922036 0
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79 C -3.95358 -6.85333 0 -1.53574 6.56373 0
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80 C -2.03927 -5.3047 0 -132.411 -30.4503 0
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81 C -22.2301 24.0748 0 1.44355 -1.33793 0
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82 C -23.191 19.9221 0 0.79466 1.99677 0
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83 C -22.8707 21.3063 0 -0.120602 -2.11131 0
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84 C -21.5108 21.7221 0 -0.149024 1.11514 0
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85 C -21.1906 23.1063 0 -1.97506 2.39025 0
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86 C -19.8307 23.5221 0 -3.05803 -3.47037 0
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87 C -22.4717 17.5694 0 1.58962 0.486348 0
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88 C -22.1514 18.9536 0 -1.59038 -0.483604 0
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89 C -20.7916 19.3694 0 -0.0329898 -0.0122539 0
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90 C -20.4713 20.7536 0 0.0399062 0.0121377 0
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91 C -19.1114 21.1694 0 0.250353 0.69352 0
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92 C -18.7911 22.5536 0 -23.8322 -7.60631 0
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93 C -23.4326 13.4168 0 0.794768 1.99677 0
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94 C -23.1123 14.801 0 -0.121302 -2.11201 0
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95 C -21.7524 15.2167 0 -0.145761 1.12052 0
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96 C -21.4321 16.601 0 -0.558176 -0.9617 0
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97 C -20.0723 17.0167 0 -0.0323773 -0.0117205 0
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98 C -19.752 18.4009 0 0.0372833 0.0135521 0
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99 C -18.3921 18.8167 0 0.913593 0.201582 0
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100 C -18.0718 20.2009 0 1.73387 1.11848 0
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101 C -22.7133 11.0641 0 1.59137 0.484102 0
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102 C -22.393 12.4483 0 -1.58757 -0.483427 0
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103 C -21.0331 12.864 0 -0.0391083 -0.00535102 0
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104 C -20.7128 14.2483 0 0.0335502 0.0058489 0
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105 C -19.353 14.664 0 -0.0326587 -0.01174 0
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106 C -19.0327 16.0482 0 0.0372288 0.0135822 0
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107 C -17.6728 16.464 0 0.453244 0.0154758 0
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108 C -17.3525 17.8482 0 10.6493 2.16334 0
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109 C -15.9927 18.264 0 -827.449 -424.976 0
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110 C -23.3539 8.29562 0 1.4769 2.75214 0
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111 C -21.994 8.71137 0 -1.8513 -1.15454 0
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112 C -21.6737 10.0956 0 -0.556023 -0.955953 0
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113 C -20.3138 10.5113 0 -0.0397127 -0.00655057 0
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114 C -19.9936 11.8956 0 0.0403095 0.00602378 0
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115 C -18.6337 12.3113 0 -0.0375668 -0.0106171 0
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116 C -18.3134 13.6955 0 0.0369927 0.0140439 0
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117 C -16.9535 14.1113 0 -0.0396413 -0.0119087 0
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118 C -16.6332 15.4955 0 0.323398 0.498008 0
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119 C -15.2734 15.9113 0 2.99071 5.15992 0
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120 C -22.9549 4.5587 0 0.925825 1.88285 0
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121 C -22.6346 5.94293 0 1.39621 -3.763 0
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122 C -21.2747 6.35868 0 -1.31647 1.31571 0
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123 C -20.9544 7.7429 0 -0.0992357 -0.0297868 0
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124 C -19.5945 8.15865 0 -0.0401223 -0.0104716 0
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125 C -19.2743 9.54288 0 0.0408706 0.00970062 0
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126 C -17.9144 9.95863 0 -0.0366166 -0.0101357 0
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127 C -17.5941 11.3429 0 0.0369957 0.00784338 0
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128 C -16.2342 11.7586 0 -0.0394597 -0.0116179 0
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129 C -15.914 13.1428 0 0.0474663 0.135453 0
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130 C -14.5541 13.5586 0 0.117996 1.03884 0
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131 C -22.2356 2.20601 0 1.59109 0.485632 0
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132 C -21.9153 3.59023 0 -1.58643 -0.48462 0
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133 C -20.5554 4.00599 0 -0.0369365 -0.0117505 0
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134 C -20.2351 5.39021 0 0.0334401 0.0106526 0
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135 C -18.8753 5.80596 0 -0.0334059 -0.0107393 0
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136 C -18.555 7.19018 0 0.0396192 0.010355 0
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137 C -17.1951 7.60594 0 -0.0372246 -0.0121263 0
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138 C -16.8748 8.99016 0 0.0334797 0.0108999 0
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139 C -15.515 9.40591 0 -0.0336924 -0.0117007 0
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140 C -15.1947 10.7901 0 0.0580374 0.000951199 0
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141 C -13.8348 11.2059 0 -1.86012 -1.01315 0
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142 C -13.5145 12.5901 0 -21.509 -5.84873 0
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143 C -22.8761 -0.562434 0 0.302018 -2.95164 0
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144 C -21.5163 -0.146681 0 0.572525 1.69596 0
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145 C -21.196 1.23754 0 -0.554617 -0.955955 0
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146 C -19.8361 1.65329 0 -0.0370894 -0.0113377 0
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147 C -19.5158 3.03752 0 0.0332213 0.0104824 0
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148 C -18.156 3.45327 0 -0.0333946 -0.0108623 0
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149 C -17.8357 4.83749 0 0.0372829 0.0118416 0
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150 C -16.4758 5.25324 0 -0.0372302 -0.0114508 0
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151 C -16.1555 6.63747 0 0.0333767 0.0104829 0
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152 C -14.7957 7.05322 0 -0.0330812 -0.0113925 0
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153 C -14.4754 8.43744 0 0.687912 0.256199 0
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154 C -13.1155 8.85319 0 -7.9509 4.53996 0
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155 C -12.7952 10.2374 0 -130.824 -28.7147 0
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156 C -20.797 -2.49937 0 -3.39631 -0.249092 0
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157 C -20.4767 -1.11515 0 -0.657315 -0.151041 0
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158 C -19.1168 -0.699398 0 -0.0393391 -0.0101706 0
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159 C -18.7965 0.684824 0 0.0334394 0.0106419 0
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160 C -17.4367 1.10058 0 -0.0334217 -0.0109838 0
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161 C -17.1164 2.4848 0 0.0372816 0.0118215 0
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162 C -15.7565 2.90055 0 -0.0372653 -0.0118209 0
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163 C -15.4362 4.28477 0 0.033511 0.0109644 0
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164 C -14.0764 4.70053 0 -0.0333622 -0.0104612 0
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165 C -13.7561 6.08475 0 0.609001 0.187182 0
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166 C -12.3962 6.5005 0 -9.01035 -6.16696 0
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167 C -12.0759 7.88472 0 10.589 2.56715 0
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168 C -20.0777 -4.85207 0 -3.96307 1.22727 0
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169 C -19.7574 -3.46784 0 1.17827 2.25107 0
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170 C -18.3975 -3.05209 0 -0.0400629 -0.0109661 0
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171 C -18.0773 -1.66787 0 0.0401304 0.0107781 0
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172 C -16.7174 -1.25212 0 -0.0367599 -0.0114639 0
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173 C -16.3971 0.132107 0 0.0369695 0.0119048 0
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174 C -15.0372 0.547859 0 -0.0395232 -0.0102351 0
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175 C -14.7169 1.93208 0 0.0333694 0.0107171 0
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176 C -13.3571 2.34783 0 -0.033272 -0.0104594 0
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177 C -13.0368 3.73206 0 0.0368556 0.0115996 0
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178 C -11.6769 4.14781 0 -0.850021 1.79299 0
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179 C -11.3566 5.53203 0 0.674292 2.67174 0
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180 C -19.3584 -7.20476 0 45.0919 91.879 0
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181 C -19.0381 -5.82054 0 1.38674 2.32323 0
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182 C -17.6782 -5.40478 0 -0.0658216 -0.0672279 0
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183 C -17.358 -4.02056 0 0.040151 0.0110158 0
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184 C -15.9981 -3.60481 0 -0.0369472 -0.0118494 0
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185 C -15.6778 -2.22059 0 0.0368943 0.0118352 0
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186 C -14.3179 -1.80483 0 -0.0403187 -0.0108867 0
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187 C -13.9977 -0.420611 0 0.0402554 0.0108019 0
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188 C -12.6378 -0.0048581 0 -0.0368882 -0.0116967 0
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189 C -12.3175 1.37936 0 0.0367607 0.0118004 0
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190 C -10.9576 1.79512 0 1.35511 -0.203066 0
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191 C -10.6374 3.17934 0 1.95992 2.27905 0
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192 C -18.3188 -8.17323 0 12.4054 -13.059 0
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193 C -16.959 -7.75748 0 -0.736777 -0.535345 0
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194 C -16.6387 -6.37325 0 0.0395973 0.0100564 0
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195 C -15.2788 -5.9575 0 -0.0371682 -0.0120531 0
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196 C -14.9585 -4.57328 0 0.0333946 0.0108623 0
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|
197 C -13.5987 -4.15753 0 -0.0333337 -0.0103676 0
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198 C -13.2784 -2.7733 0 0.0395031 0.00988517 0
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199 C -11.9185 -2.35755 0 -0.0371607 -0.0119706 0
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200 C -11.5982 -0.973328 0 0.461913 0.141574 0
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201 C -10.2383 -0.557575 0 -1.03801 2.24446 0
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202 C -9.91806 0.826647 0 -3.57963 -0.307413 0
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203 C -8.55819 1.2424 0 -40.3862 -30.6873 0
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204 C -17.5995 -10.5259 0 758.999 -39.7671 0
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205 C -16.2397 -10.1102 0 -4.38419 -2.09937 0
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206 C -15.9194 -8.72595 0 -0.415594 -0.058639 0
|
|
207 C -14.5595 -8.31019 0 -0.0372344 -0.0119285 0
|
|
208 C -14.2392 -6.92597 0 0.0333613 0.0108127 0
|
|
209 C -12.8794 -6.51022 0 -0.0333777 -0.0108433 0
|
|
210 C -12.5591 -5.126 0 0.0374376 0.0119495 0
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|
211 C -11.1992 -4.71024 0 -0.0375982 -0.0119932 0
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|
212 C -10.8789 -3.32602 0 0.860939 0.263784 0
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|
213 C -9.51906 -2.91027 0 -0.944188 2.65101 0
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214 C -9.19877 -1.52605 0 -2.83538 -0.158282 0
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215 C -15.5204 -12.4629 0 -6.48269 3.25745 0
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216 C -15.2001 -11.0786 0 0.345926 3.02055 0
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217 C -13.8402 -10.6629 0 -0.421708 -0.129045 0
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218 C -13.5199 -9.27866 0 0.0334541 0.010187 0
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|
219 C -12.1601 -8.86291 0 -0.0334572 -0.0109191 0
|
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220 C -11.8398 -7.47869 0 0.037284 0.0119314 0
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|
221 C -10.4799 -7.06294 0 0.0267482 0.00912423 0
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222 C -10.1596 -5.67871 0 2.29375 -0.462619 0
|
|
223 C -8.79977 -5.26296 0 -1.78326 -3.9588 0
|
|
224 C -8.47948 -3.87874 0 -5.86952 4.64317 0
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|
225 C -23.2019 -23.8154 0 -4.17985 5.35569 0
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|
226 C -22.8816 -22.4312 0 1.46228 -5.73205 0
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|
227 C -21.5217 -22.0155 0 -1.16112 -0.385588 0
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|
228 C -21.2014 -20.6312 0 8.04684 0.655418 0
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|
229 C -14.8011 -14.8156 0 10.9136 -11.5933 0
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|
230 C -14.4808 -13.4313 0 18.5993 3.86627 0
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|
231 C -13.1209 -13.0156 0 1.10266 -0.308493 0
|
|
232 C -12.8006 -11.6314 0 -0.0921658 -0.530033 0
|
|
233 C -11.4408 -11.2156 0 -0.0333622 -0.0118989 0
|
|
234 C -11.1205 -9.83138 0 0.0361024 0.0114712 0
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235 C -9.76063 -9.41563 0 0.351609 0.329008 0
|
|
236 C -9.44034 -8.03141 0 1.01197 0.594342 0
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|
237 C -8.08048 -7.61565 0 -2.75459 -2.07854 0
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238 C -20.8024 -24.3681 0 2.83877 -0.212811 0
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239 C -20.4821 -22.9839 0 -1.51386 -4.68393 0
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240 C -12.0814 -13.984 0 -1.18443 -5.43431 0
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241 C -10.7215 -13.5683 0 5.87368 3.34537 0
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242 C -10.4012 -12.1841 0 0.0405193 0.00789321 0
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243 C -9.04134 -11.7683 0 1.36151 -1.64914 0
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244 C -8.72105 -10.3841 0 1.47674 0.460397 0
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245 C 21.2014 20.6312 0 38.8918 -20.2769 0
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246 C 21.5217 22.0155 0 64.7137 -8.32194 0
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247 C 22.8816 22.4312 0 -2.66944 0.55127 0
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248 C 23.2019 23.8154 0 2.60592 -2.46396 0
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249 C -9.68191 -14.5368 0 2.16726 120.7 0
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250 C -8.32205 -14.121 0 -56.4287 -29.9723 0
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251 C -8.00176 -12.7368 0 -6.0076 38.1012 0
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252 C 20.2405 16.4786 0 2.58342 -5.9963 0
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253 C 20.5608 17.8628 0 -3.75542 3.44586 0
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254 C 21.9207 18.2785 0 0.579278 0.950838 0
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255 C 22.241 19.6628 0 -2.31478 0.544093 0
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|
|
785 C -9.01925 18.3948 0 -0.0359874 -0.00413598 0
|
|
786 C -8.53265 19.7297 0 0.0373356 0.00442158 0
|
|
787 C -7.13226 19.9766 0 -0.0374419 -0.00456993 0
|
|
788 C -6.64566 21.3115 0 0.651565 0.112424 0
|
|
789 C -5.24527 21.5584 0 -0.305865 -1.61617 0
|
|
790 C -4.75867 22.8933 0 3.00863 -20.316 0
|
|
791 C -12.366 12.8084 0 22.2806 5.81382 0
|
|
792 C -11.8794 14.1433 0 0.43986 -0.193013 0
|
|
793 C -10.479 14.3902 0 -0.0391417 -0.00483192 0
|
|
794 C -9.99244 15.7251 0 0.0391293 0.00410315 0
|
|
795 C -8.59204 15.972 0 -0.0380477 -0.00434568 0
|
|
796 C -8.10545 17.3069 0 0.0380947 0.00450046 0
|
|
797 C -6.70505 17.5538 0 0.163483 0.21843 0
|
|
798 C -6.21845 18.8887 0 0.435048 -0.382843 0
|
|
799 C -4.81806 19.1356 0 5.29632 -0.993255 0
|
|
800 C -4.33146 20.4705 0 1.78529 2.38635 0
|
|
801 C -11.9388 10.3856 0 132.699 28.5587 0
|
|
802 C -11.4522 11.7205 0 1.77724 -0.536036 0
|
|
803 C -10.0518 11.9674 0 -0.0547874 -0.0369289 0
|
|
804 C -9.56523 13.3023 0 0.038971 0.00409787 0
|
|
805 C -8.16483 13.5492 0 -0.0366344 -0.00690875 0
|
|
806 C -7.67824 14.8841 0 0.00868837 -1.12837 0
|
|
807 C -6.27784 15.131 0 -0.776056 1.15262 0
|
|
808 C -5.79125 16.4659 0 6.19263 0.912834 0
|
|
809 C -11.025 9.29764 0 -0.966505 -0.964756 0
|
|
810 C -9.62462 9.54457 0 -1.08931 -0.788861 0
|
|
811 C -9.13802 10.8794 0 0.037752 0.00975035 0
|
|
812 C -7.73763 11.1264 0 -0.0102446 0.134406 0
|
|
813 C -7.25103 12.4612 0 -0.0352928 0.765642 0
|
|
814 C -5.85063 12.7082 0 2.30137 -2.01968 0
|
|
815 C -5.36404 14.043 0 -5318.31 -1978.95 0
|
|
816 C -10.5978 6.87482 0 3.68443 -0.853049 0
|
|
817 C -9.19741 7.12175 0 -1.7666 0.0341022 0
|
|
818 C -8.71081 8.45662 0 0.308284 -0.188258 0
|
|
819 C -7.31042 8.70355 0 2.38123 1.09231 0
|
|
820 C -6.82382 10.0384 0 3.58663 1.93884 0
|
|
821 C -8.7702 4.69894 0 -2.66491 0.897004 0
|
|
822 C -8.28361 6.03381 0 1.48813 1.8601 0
|
|
823 C -8.34299 2.27612 0 -6.80696 69.5753 0
|
|
824 C -19.4159 -20.9106 0 -5.01618 2.45463 0
|
|
825 C -18.9293 -19.5757 0 -0.72953 6.65201 0
|
|
826 C -17.5289 -19.3288 0 1.22345 3.92232 0
|
|
827 C -17.0423 -17.9939 0 4.97855 -4.99913 0
|
|
828 C -15.6419 -17.747 0 1.25285 4.52347 0
|
|
829 C -15.1553 -16.4121 0 -1.96582 -5.71733 0
|
|
830 C -13.7549 -16.1652 0 4.66063 1.88547 0
|
|
831 C -18.9887 -23.3334 0 -2.12668 2.04206 0
|
|
832 C -18.5021 -21.9985 0 1.28738 1.41151 0
|
|
833 C -17.1017 -21.7516 0 -0.0380457 -0.00432697 0
|
|
834 C -16.6151 -20.4167 0 0.0369907 0.0054005 0
|
|
835 C -15.2147 -20.1698 0 -0.0378602 -0.00446554 0
|
|
836 C -14.7281 -18.8349 0 0.0327255 0.00909412 0
|
|
837 C -13.3277 -18.588 0 -0.0378719 -0.00454031 0
|
|
838 C -12.8411 -17.2531 0 -0.287904 1.12311 0
|
|
839 C -11.4407 -17.0062 0 -0.536723 0.3823 0
|
|
840 C -10.9541 -15.6713 0 -4.94923 -2.52966 0
|
|
841 C -9.55373 -15.4244 0 0.73077 -121.656 0
|
|
842 C -18.0749 -24.4213 0 1.23896 0.802084 0
|
|
843 C -16.6745 -24.1744 0 -2.18196 -0.0654906 0
|
|
844 C -16.1879 -22.8395 0 1.16349 -0.168376 0
|
|
845 C -14.7875 -22.5926 0 -1.03647 -0.551847 0
|
|
846 C -14.3009 -21.2577 0 0.0379116 0.0045915 0
|
|
847 C -12.9005 -21.0108 0 -0.0378915 -0.00451085 0
|
|
848 C -12.4139 -19.6759 0 0.0378705 0.00442542 0
|
|
849 C -11.0135 -19.429 0 -0.037922 -0.00435172 0
|
|
850 C -10.5269 -18.0941 0 0.0372482 0.00409104 0
|
|
851 C -9.12652 -17.8472 0 -0.0402128 -0.000109823 0
|
|
852 C -8.63993 -16.5123 0 -0.480745 1.03171 0
|
|
853 C -7.23953 -16.2654 0 2.31664 0.311545 0
|
|
854 C -13.8737 -23.6805 0 0.613573 1.55283 0
|
|
855 C -12.4733 -23.4336 0 -0.621552 -1.60626 0
|
|
856 C -11.9867 -22.0987 0 0.0380978 0.00482912 0
|
|
857 C -10.5863 -21.8518 0 -0.038096 -0.00428031 0
|
|
858 C -10.0997 -20.5169 0 0.0374987 0.00426707 0
|
|
859 C -8.69931 -20.27 0 -0.0375294 -0.00452934 0
|
|
860 C -8.21272 -18.9351 0 0.049812 0.0261213 0
|
|
861 C -6.81232 -18.6882 0 -0.961676 -2.62334 0
|
|
862 C -6.32573 -17.3533 0 -23.0858 9.93327 0
|
|
863 C -11.5595 -24.5215 0 2.07452 0.682622 0
|
|
864 C -10.1591 -24.2746 0 -2.18206 -0.0654735 0
|
|
865 C -9.6725 -22.9397 0 1.16304 -0.168487 0
|
|
866 C -8.27211 -22.6928 0 -1.03437 -0.554111 0
|
|
867 C -7.78551 -21.3579 0 0.0377664 0.00436109 0
|
|
868 C -6.38511 -21.111 0 0.10607 -0.922013 0
|
|
869 C -5.89852 -19.7761 0 0.816464 -1.55164 0
|
|
870 C -7.3583 -23.7808 0 2.07272 0.685737 0
|
|
871 C -5.95791 -23.5338 0 -3.05312 -0.94795 0
|
|
872 C -5.47131 -22.199 0 3.12921 -1.33482 0
|
|
ITEM: TIMESTEP
|
|
498
|
|
ITEM: NUMBER OF ATOMS
|
|
872
|
|
ITEM: BOX BOUNDS mm mm mm
|
|
-30 30
|
|
-25 25
|
|
-1 1
|
|
ITEM: ATOMS id element x y z fx fy fz
|
|
1 C -4.55342 16.7654 0 -8.87214e-05 -0.000637326 0
|
|
2 C -4.00673 18.1305 0 0.00025837 0.00025115 0
|
|
3 C -4.77324 14.0873 0 0.00010122 -0.000338169 0
|
|
4 C -3.53597 14.4232 0 0.00104664 -0.00185513 0
|
|
5 C -3.52507 15.7969 0 0.000124603 0.00217732 0
|
|
6 C -2.30213 16.2869 0 0.000141974 -0.00101516 0
|
|
7 C -5.59365 10.2799 0 -1.7637e-05 -3.18294e-05 0
|
|
8 C -5.15061 11.6837 0 -6.30095e-05 -2.39161e-05 0
|
|
9 C -3.62349 11.9592 0 0.000162716 1.30689e-05 0
|
|
10 C -2.81326 13.2408 0 -0.00209074 0.000947361 0
|
|
11 C -1.43487 13.4179 0 0.00166123 0.000667122 0
|
|
12 C -0.751496 14.6586 0 -0.000288298 -0.000903029 0
|
|
13 C -7.06666 6.23497 0 -2.40066e-05 -1.4864e-05 0
|
|
14 C -6.56939 7.58868 0 -2.46169e-06 -4.86616e-06 0
|
|
15 C -5.12231 7.82746 0 -2.98953e-05 1.01925e-05 0
|
|
16 C -4.64177 9.18555 0 -3.45197e-05 1.7275e-05 0
|
|
17 C -3.20941 9.40591 0 1.59603e-05 9.97393e-05 0
|
|
18 C -2.75766 10.7773 0 -0.000218671 -0.000144724 0
|
|
19 C -1.33952 10.989 0 0.000188348 8.03657e-05 0
|
|
20 C -0.655156 12.2439 0 -0.000252517 0.00010711 0
|
|
21 C -7.86228 3.60143 0 -3.33129e-05 -5.46608e-06 0
|
|
22 C -6.46367 3.86131 0 -3.32377e-05 2.01868e-05 0
|
|
23 C -6.03102 5.20737 0 -2.03373e-05 4.91988e-06 0
|
|
24 C -4.59498 5.42733 0 -6.23967e-06 1.01434e-05 0
|
|
25 C -4.12089 6.7686 0 5.43443e-07 1.02083e-05 0
|
|
26 C -2.67832 6.96322 0 -2.40751e-05 2.56321e-05 0
|
|
27 C -2.22833 8.3027 0 -5.65161e-05 4.08521e-06 0
|
|
28 C -0.798407 8.50845 0 1.36205e-05 6.27985e-05 0
|
|
29 C -0.500954 9.87119 0 -0.000135495 -9.70675e-05 0
|
|
30 C 0.80577 10.1654 0 -6.95267e-05 -6.6558e-06 0
|
|
31 C -8.21903 -0.253697 0 -1.58495e-05 7.77505e-06 0
|
|
32 C -7.30335 1.15879 0 -2.01155e-05 1.98853e-05 0
|
|
33 C -5.95842 1.43661 0 -5.88341e-05 1.99247e-05 0
|
|
34 C -5.50291 2.78904 0 -2.23338e-05 3.30626e-05 0
|
|
35 C -4.08953 3.02837 0 -2.02265e-05 3.1809e-05 0
|
|
36 C -3.59954 4.37123 0 -8.86643e-06 2.51036e-05 0
|
|
37 C -2.15274 4.57875 0 6.37301e-06 2.90737e-05 0
|
|
38 C -1.64268 5.92567 0 -5.44308e-06 9.82239e-06 0
|
|
39 C -0.154731 6.12482 0 2.07826e-05 2.32436e-05 0
|
|
40 C 0.365044 7.51184 0 -1.25073e-06 1.88424e-05 0
|
|
41 C 1.96216 7.65976 0 2.11283e-05 3.13956e-05 0
|
|
42 C -7.55525 -2.6301 0 -2.98621e-05 6.2535e-06 0
|
|
43 C -7.1121 -1.29575 0 -3.98425e-05 1.18818e-05 0
|
|
44 C -5.71253 -0.972567 0 -5.10345e-05 2.27103e-05 0
|
|
45 C -5.10576 0.331073 0 -3.35393e-05 2.00482e-05 0
|
|
46 C -3.7077 0.594443 0 -4.66577e-05 2.95547e-05 0
|
|
47 C -3.17622 1.92655 0 -1.12587e-05 4.16466e-05 0
|
|
48 C -1.75458 2.15356 0 -2.09703e-05 2.79102e-05 0
|
|
49 C -1.21275 3.48321 0 -1.53169e-06 1.97101e-05 0
|
|
50 C 0.232643 3.66655 0 -2.38842e-07 2.02936e-05 0
|
|
51 C 0.794523 5.00271 0 1.76608e-05 2.75028e-05 0
|
|
52 C 2.26385 5.12651 0 2.59364e-05 2.55456e-05 0
|
|
53 C 2.8586 6.44995 0 3.92154e-05 2.35931e-05 0
|
|
54 C -7.28807 -4.93283 0 -2.79892e-05 -6.73883e-06 0
|
|
55 C -6.63044 -3.65713 0 -2.76878e-05 2.88313e-06 0
|
|
56 C -5.2739 -3.38819 0 -3.88147e-05 -9.88183e-06 0
|
|
57 C -4.79655 -2.05941 0 -4.78947e-05 2.64093e-05 0
|
|
58 C -3.39905 -1.82078 0 -6.32526e-05 1.51731e-05 0
|
|
59 C -2.83084 -0.512586 0 -5.01692e-05 2.32337e-05 0
|
|
60 C -1.42768 -0.27799 0 -5.93174e-05 3.70348e-05 0
|
|
61 C -0.865806 1.03441 0 -3.37141e-05 2.96749e-05 0
|
|
62 C 0.559883 1.20898 0 -3.37172e-05 9.47964e-06 0
|
|
63 C 1.13205 2.52747 0 -1.45554e-05 6.5502e-06 0
|
|
64 C 2.57864 2.64817 0 -8.83561e-06 1.38839e-05 0
|
|
65 C 3.17476 3.96674 0 4.41308e-06 2.37407e-05 0
|
|
66 C -6.85254 -7.26367 0 1.81857e-06 -4.45511e-05 0
|
|
67 C -6.35246 -5.98519 0 -6.65397e-05 2.84499e-05 0
|
|
68 C -4.95226 -5.79819 0 -3.61562e-05 -4.75874e-05 0
|
|
69 C -4.43036 -4.49393 0 -2.36958e-05 4.33878e-05 0
|
|
70 C -3.06163 -4.27919 0 -6.93615e-05 1.9468e-05 0
|
|
71 C -2.54134 -2.94457 0 -4.8225e-05 3.22649e-05 0
|
|
72 C -1.15034 -2.69547 0 -5.86133e-05 1.60279e-05 0
|
|
73 C -0.572195 -1.40293 0 -5.17186e-05 3.38482e-05 0
|
|
74 C 0.838975 -1.24438 0 -4.86636e-05 2.03067e-05 0
|
|
75 C 1.41676 0.0582907 0 -4.35103e-05 1.25573e-05 0
|
|
76 C -6.95665 -9.70086 0 -1.84449e-06 2.32842e-05 0
|
|
77 C -6.10507 -8.44585 0 -0.000127472 4.3132e-05 0
|
|
78 C -4.68059 -8.29714 0 7.87244e-05 5.86984e-05 0
|
|
79 C -4.12961 -6.9197 0 -0.00017899 9.08961e-05 0
|
|
80 C -2.23489 -5.39066 0 -1.61182e-05 3.59059e-05 0
|
|
81 C -22.8255 24.3913 0 -3.42443e-05 -5.18103e-06 0
|
|
82 C -23.776 20.2084 0 3.45529e-05 -3.75032e-05 0
|
|
83 C -23.4483 21.5454 0 -1.50622e-05 2.11157e-05 0
|
|
84 C -22.1229 22.0455 0 -4.07378e-05 -2.96624e-05 0
|
|
85 C -21.8405 23.4363 0 -4.41115e-05 -1.44504e-05 0
|
|
86 C -20.4688 23.7473 0 -4.1547e-05 -2.55692e-05 0
|
|
87 C -22.9501 17.8115 0 5.67478e-07 -4.17547e-05 0
|
|
88 C -22.7795 19.2089 0 -1.43937e-05 2.83348e-05 0
|
|
89 C -21.4156 19.6624 0 3.4841e-06 -6.16075e-05 0
|
|
90 C -21.0505 21.0664 0 -3.13937e-05 -2.83865e-05 0
|
|
91 C -19.6514 21.4756 0 -2.80296e-05 -4.14176e-05 0
|
|
92 C -19.358 22.8796 0 -3.9289e-05 -2.45402e-05 0
|
|
93 C -23.9002 13.5977 0 2.72405e-05 -6.73888e-05 0
|
|
94 C -23.5893 14.9362 0 -3.85094e-05 -9.97382e-06 0
|
|
95 C -22.2578 15.4154 0 -6.65531e-05 -4.38669e-05 0
|
|
96 C -21.9753 16.7914 0 -5.9281e-05 2.37324e-05 0
|
|
97 C -20.6212 17.2283 0 -2.66831e-05 -6.37926e-05 0
|
|
98 C -20.4043 18.6544 0 -6.07462e-06 -2.51498e-05 0
|
|
99 C -19.0703 19.0844 0 2.08649e-05 -8.71583e-05 0
|
|
100 C -18.6328 20.4588 0 -1.82495e-05 -5.10366e-05 0
|
|
101 C -23.1017 11.2225 0 1.72072e-05 -1.76441e-05 0
|
|
102 C -22.8967 12.6066 0 1.91392e-05 2.22291e-05 0
|
|
103 C -21.5282 13.0456 0 8.41298e-06 -2.69059e-05 0
|
|
104 C -21.2076 14.4382 0 -4.02464e-05 -1.25506e-05 0
|
|
105 C -19.843 14.8522 0 -3.18628e-05 -5.10671e-05 0
|
|
106 C -19.5674 16.2382 0 -2.61827e-05 -3.09747e-05 0
|
|
107 C -18.2141 16.6773 0 -2.10342e-05 -6.98317e-05 0
|
|
108 C -18.1111 18.0748 0 1.84891e-05 -4.31494e-05 0
|
|
109 C -16.8665 18.5362 0 2.65292e-05 -7.13633e-05 0
|
|
110 C -23.8353 8.58681 0 -9.42273e-05 8.02061e-05 0
|
|
111 C -22.4927 8.85451 0 -7.56767e-05 -2.03748e-06 0
|
|
112 C -22.1169 10.2197 0 -1.3926e-05 -3.23258e-06 0
|
|
113 C -20.7698 10.6696 0 -7.4677e-06 -3.64458e-05 0
|
|
114 C -20.4721 12.0768 0 3.94839e-06 -2.40391e-05 0
|
|
115 C -19.1067 12.5193 0 4.99011e-06 -3.65805e-05 0
|
|
116 C -18.7573 13.9194 0 -2.10595e-05 -4.02921e-05 0
|
|
117 C -17.3673 14.3667 0 -3.1942e-05 -4.87577e-05 0
|
|
118 C -17.0101 15.8039 0 -2.21891e-05 -4.54971e-05 0
|
|
119 C -15.5079 16.1796 0 -1.17535e-05 -1.4812e-05 0
|
|
120 C -23.3857 4.63149 0 3.70213e-05 -4.56034e-05 0
|
|
121 C -23.0648 5.96714 0 -6.97996e-05 -1.72405e-05 0
|
|
122 C -21.7565 6.4897 0 -4.8204e-05 -3.99973e-05 0
|
|
123 C -21.4574 7.87788 0 -9.27873e-05 -2.64116e-05 0
|
|
124 C -20.0897 8.3007 0 -8.17283e-05 -3.11792e-05 0
|
|
125 C -19.747 9.68994 0 -2.00927e-05 -3.96084e-05 0
|
|
126 C -18.3946 10.1241 0 -1.32023e-05 -3.10166e-05 0
|
|
127 C -18.087 11.5265 0 -9.33135e-06 -3.67736e-05 0
|
|
128 C -16.7298 11.9493 0 -8.57528e-06 -6.16015e-05 0
|
|
129 C -16.3597 13.344 0 -4.31252e-05 -3.46918e-05 0
|
|
130 C -14.9763 13.7081 0 -3.48576e-05 -3.0401e-05 0
|
|
131 C -22.5712 2.25114 0 -3.2805e-05 -4.68682e-05 0
|
|
132 C -22.3825 3.64095 0 3.59214e-05 -4.70799e-05 0
|
|
133 C -21.0184 4.09746 0 3.2852e-05 -5.2228e-05 0
|
|
134 C -20.7114 5.50374 0 -3.90726e-05 -4.04033e-05 0
|
|
135 C -19.3537 5.92452 0 -4.57097e-05 -2.59563e-05 0
|
|
136 C -19.0542 7.31811 0 -6.11313e-05 -1.67279e-05 0
|
|
137 C -17.6952 7.73699 0 -4.02289e-05 -3.6033e-06 0
|
|
138 C -17.3799 9.12532 0 -1.38781e-05 -2.9061e-06 0
|
|
139 C -16.0225 9.52973 0 2.80994e-05 -2.08857e-05 0
|
|
140 C -15.7419 10.9275 0 -3.66267e-05 -7.18901e-06 0
|
|
141 C -14.3944 11.3088 0 7.72256e-05 -0.000107208 0
|
|
142 C -14.0005 12.6653 0 -2.03396e-05 2.49832e-05 0
|
|
143 C -23.1986 -0.556636 0 -0.000132399 -0.000104043 0
|
|
144 C -21.8919 -0.12968 0 -0.000128805 -6.27246e-05 0
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