119 lines
5.2 KiB
Plaintext
119 lines
5.2 KiB
Plaintext
Created by AJB
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101 atoms
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3 atom types
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-50.0 50.0 xlo xhi
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-50.0 50.0 ylo yhi
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-50.0 50.0 zlo zhi
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Masses
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1 12.01070 # C nuclei
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2 1.000794 # H nuclei
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3 1.000000 # electron
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Atoms
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1 1 6.00 0 0.000000 0.224230 2.918607 1.015812
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2 1 6.00 0 0.000000 -0.634450 1.314460 3.390303
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3 1 6.00 0 0.000000 -0.670162 -1.590173 2.675707
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4 1 6.00 0 0.000000 -2.586695 -2.037708 0.422846
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5 1 6.00 0 0.000000 -1.729127 -0.435706 -1.953488
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6 1 6.00 0 0.000000 -1.692867 2.468206 -1.236000
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7 1 6.00 0 0.000000 2.071281 -2.442011 1.834504
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8 1 6.00 0 0.000000 2.965108 2.063979 0.175607
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9 1 6.00 0 0.000000 1.013015 -1.288254 -2.791737
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10 1 6.00 0 0.000000 2.931847 -0.840220 -0.540904
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11 2 1.00 0 0.000000 -3.237070 -0.788493 -3.724286
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12 2 1.00 0 0.000000 -4.691469 -1.429253 1.056080
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13 2 1.00 0 0.000000 -2.657034 -4.253233 -0.113602
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14 2 1.00 0 0.000000 -1.345725 -2.850372 4.543752
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15 2 1.00 0 0.000000 -2.707861 1.976434 4.071194
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16 2 1.00 0 0.000000 0.794230 1.672161 5.131751
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17 2 1.00 0 0.000000 0.251667 5.202465 1.579125
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18 2 1.00 0 0.000000 2.074796 -4.663951 1.320307
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19 2 1.00 0 0.000000 3.542471 -2.144066 3.551451
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20 2 1.00 0 0.000000 5.087753 -1.511020 -1.201338
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21 2 1.00 0 0.000000 -1.077021 3.711707 -3.045901
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22 2 1.00 0 0.000000 -3.783389 3.148492 -0.629227
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23 2 1.00 0 0.000000 1.671766 -0.104421 -4.626344
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24 2 1.00 0 0.000000 0.999815 -3.491890 -3.379184
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25 2 1.00 0 0.000000 4.450647 2.434018 1.865941
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26 2 1.00 0 0.000000 3.654660 3.300997 -1.612081
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27 3 0.00 -1 0.328405 -0.634804 1.315020 3.391634
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28 3 0.00 -1 0.328107 -0.670512 -1.590826 2.676675
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29 3 0.00 -1 0.328405 -2.587889 -2.038591 0.422899
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30 3 0.00 -1 0.328107 -1.729909 -0.435889 -1.954405
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31 3 0.00 -1 0.328405 -1.693676 2.469262 -1.236661
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32 3 0.00 -1 0.328405 2.072091 -2.443067 1.835165
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33 3 0.00 -1 0.328405 2.966303 2.064861 0.175553
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34 3 0.00 -1 0.328405 1.013370 -1.288814 -2.793067
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35 3 0.00 -1 0.328108 2.932965 -0.840567 -0.541247
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36 3 0.00 -1 1.326096 -0.210743 2.123398 2.223462
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37 3 0.00 -1 1.326096 -0.657351 -0.127988 3.052304
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38 3 0.00 -1 1.326093 -1.646634 -1.826737 1.548546
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39 3 0.00 -1 1.326095 -2.175416 -1.250260 -0.762988
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40 3 0.00 -1 1.326093 -0.747076 2.708081 -0.120938
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41 3 0.00 -1 1.326095 -1.722464 1.033139 -1.603613
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42 3 0.00 -1 1.326092 0.713852 -2.031645 2.263933
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43 3 0.00 -1 1.326092 1.613424 2.503259 0.594420
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44 3 0.00 -1 1.326098 -0.351222 -0.870483 -2.392027
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45 3 0.00 -1 1.326100 2.512477 -1.657113 0.657756
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46 3 0.00 -1 1.326099 2.965428 0.626295 -0.182887
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47 3 0.00 -1 1.326101 1.976186 -1.072464 -1.686660
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48 3 0.00 -1 1.603792 -2.952851 -0.722000 -3.390526
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49 3 0.00 -1 1.558563 -4.265445 -1.534526 0.932369
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50 3 0.00 -1 1.558562 -2.625986 -3.810249 -0.010226
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51 3 0.00 -1 1.603792 -1.218394 -2.612849 4.191661
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52 3 0.00 -1 1.558507 -2.300135 1.839753 3.919625
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53 3 0.00 -1 1.558620 0.522041 1.594565 4.774310
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54 3 0.00 -1 1.603792 0.246496 4.772002 1.472951
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55 3 0.00 -1 1.558582 2.062319 -4.217199 1.410516
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56 3 0.00 -1 1.558537 3.245048 -2.186529 3.208486
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57 3 0.00 -1 1.603791 4.681408 -1.384588 -1.076860
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58 3 0.00 -1 1.558565 -1.184793 3.454906 -2.684898
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59 3 0.00 -1 1.558559 -3.365733 3.001032 -0.737405
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60 3 0.00 -1 1.558551 1.538708 -0.326106 -4.250794
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61 3 0.00 -1 1.558563 0.997214 -3.055912 -3.245768
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62 3 0.00 -1 1.558524 4.144833 2.349324 1.538532
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63 3 0.00 -1 1.558594 3.503398 3.047996 -1.264247
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64 3 0.00 1 0.328107 0.224244 2.919790 1.016104
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65 3 0.00 1 0.328405 -0.634804 1.315020 3.391634
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66 3 0.00 1 0.328107 -0.670512 -1.590826 2.676675
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67 3 0.00 1 0.328405 -2.587889 -2.038591 0.422899
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68 3 0.00 1 0.328107 -1.729909 -0.435889 -1.954405
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69 3 0.00 1 0.328405 -1.693676 2.469262 -1.236661
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70 3 0.00 1 0.328405 2.072091 -2.443067 1.835165
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71 3 0.00 1 0.328405 2.966303 2.064861 0.175553
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72 3 0.00 1 0.328405 1.013370 -1.288814 -2.793067
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73 3 0.00 1 0.328108 2.932965 -0.840567 -0.541247
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74 3 0.00 1 1.326096 -0.210743 2.123398 2.223462
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75 3 0.00 1 1.326096 -0.657351 -0.127988 3.052304
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76 3 0.00 1 1.326093 -1.646634 -1.826737 1.548546
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77 3 0.00 1 1.326094 -2.175416 -1.250259 -0.762988
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78 3 0.00 1 1.326094 -0.747076 2.708081 -0.120938
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79 3 0.00 1 1.326096 -1.722464 1.033139 -1.603613
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80 3 0.00 1 1.326092 0.713852 -2.031645 2.263933
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81 3 0.00 1 1.326092 1.613424 2.503259 0.594420
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82 3 0.00 1 1.326098 -0.351222 -0.870483 -2.392027
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83 3 0.00 1 1.326100 2.512477 -1.657113 0.657756
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84 3 0.00 1 1.326099 2.965428 0.626295 -0.182887
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85 3 0.00 1 1.326101 1.976186 -1.072464 -1.686660
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86 3 0.00 1 1.603792 -2.952851 -0.722000 -3.390526
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87 3 0.00 1 1.558563 -4.265445 -1.534526 0.932369
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88 3 0.00 1 1.558562 -2.625986 -3.810249 -0.010226
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89 3 0.00 1 1.603792 -1.218394 -2.612849 4.191661
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90 3 0.00 1 1.558507 -2.300135 1.839753 3.919625
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91 3 0.00 1 1.558620 0.522041 1.594565 4.774310
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92 3 0.00 1 1.603792 0.246496 4.772002 1.472951
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93 3 0.00 1 1.558582 2.062319 -4.217199 1.410516
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94 3 0.00 1 1.558537 3.245048 -2.186529 3.208486
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95 3 0.00 1 1.603791 4.681408 -1.384588 -1.076860
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96 3 0.00 1 1.558565 -1.184793 3.454906 -2.684898
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97 3 0.00 1 1.558559 -3.365733 3.001032 -0.737405
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98 3 0.00 1 1.558551 1.538708 -0.326106 -4.250794
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99 3 0.00 1 1.558563 0.997214 -3.055912 -3.245768
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100 3 0.00 1 1.558524 4.144833 2.349324 1.538532
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101 3 0.00 1 1.558594 3.503398 3.047996 -1.264247
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