forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10942 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
6eac9cb9bc
commit
d1d32497ae
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data.test Cu2O(110)-graphene-OH
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682 atoms
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5 atom types
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0.00000 21.30000 xlo xhi
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0.00000 24.60000 ylo yhi
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0.00000 23.81620 zlo zhi
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0.0 0.0 0.0 xy xz yz
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Atoms
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# ATOMS id type q x y z
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1 1 -0.769123 8.45621 6.03653 0.0976449
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2 2 0.611017 16.0099 4.52565 0.00102433
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4 2 0.619339 20.2793 7.55712 -0.00150832
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4 1 -0.750617 14.9921 21.071 0.102896
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5 1 -0.767855 6.49163 15.1069 0.0996268
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6 2 0.425598 3.21239 22.7278 0.0216791
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7 1 -0.74251 8.44553 24.5439 0.120487
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8 1 -0.769079 12.7191 6.04409 0.102374
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9 2 0.602011 20.2689 1.48815 23.8126
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10 2 0.610438 16.0154 13.5861 23.8052
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11 2 0.609789 11.7393 1.47972 23.8122
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12 1 -0.773858 19.3269 9.0626 0.115159
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13 1 -0.767911 10.7743 3.01107 0.100231
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14 2 0.60782 7.46709 16.6067 0.00191274
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15 2 0.599991 16.0148 16.5982 -0.000617927
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16 1 -0.741057 4.16603 24.5399 0.120671
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17 1 -0.749485 10.7367 21.0821 0.108909
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18 2 0.630171 7.46807 19.6336 23.8108
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19 2 0.604265 3.19691 7.5427 23.8123
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20 2 0.614008 20.2686 13.5905 23.8051
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21 1 -0.773574 21.2208 18.1228 0.0933083
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22 1 -0.746241 21.2191 24.5281 0.135302
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23 1 -0.770824 2.22607 3.02101 0.110896
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24 1 -0.742779 12.7048 24.5411 0.121782
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25 2 0.606562 11.746 13.586 23.8111
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26 1 -0.772917 2.23551 9.06357 0.0991271
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27 2 0.60514 16.003 7.5488 -0.000709082
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28 1 -0.770797 15.04 9.06486 0.0970965
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29 2 0.608332 7.47542 1.48076 23.8151
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30 1 -0.750366 6.45593 21.0891 0.10325
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31 2 0.597975 3.20052 1.48752 23.8091
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32 1 -0.769956 16.9812 6.04631 0.106327
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33 2 0.599247 11.7399 4.52913 23.813
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34 1 -0.769026 8.44345 12.068 0.110137
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35 1 -0.77142 6.51071 9.05369 0.111236
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36 2 0.611023 16.0078 10.5628 23.8094
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37 1 -0.769833 19.3252 3.02386 0.100801
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38 1 -0.752573 2.19769 21.0893 0.104233
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39 2 0.596674 16.0145 1.48403 0.00279292
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40 2 0.431298 20.2859 22.7179 0.027154
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41 1 -0.768336 4.17198 12.0737 0.09626
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42 1 -0.768624 6.51542 3.01655 0.111473
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43 1 -0.771194 2.22841 15.1051 0.107803
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44 1 -0.768992 4.18582 6.04703 0.0981162
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45 1 -0.755961 19.275 21.0852 0.115119
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46 1 -0.768902 15.0536 3.02401 0.116547
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47 1 -0.770016 10.7707 15.0886 0.109583
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48 2 0.602412 11.7399 7.54914 23.8106
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49 1 -0.771575 12.7113 18.1098 0.102352
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||||
50 1 -0.772837 4.17761 18.1206 0.105278
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||||
51 1 -0.771647 12.7202 12.0767 0.107035
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52 1 -0.774079 21.227 12.0792 0.0961184
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53 2 0.616026 20.2771 10.5646 23.8083
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54 2 0.635783 16.0106 19.6226 23.8113
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55 2 0.591918 7.4699 13.5804 23.8101
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56 1 -0.768332 15.0491 15.0869 0.0992011
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57 1 -0.769472 10.7698 9.06316 0.111058
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58 2 0.630818 11.741 19.622 23.8098
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59 1 -0.772744 16.9824 12.071 0.099304
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60 2 0.422461 11.7518 22.7194 0.0336345
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61 1 -0.774292 21.221 6.04671 0.111422
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62 2 0.610942 7.46914 10.5662 0.00213254
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63 1 -0.772443 19.3161 15.0946 0.112636
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64 2 0.595019 3.19973 4.52509 23.8105
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65 2 0.417347 7.47984 22.7208 0.0261967
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66 2 0.628852 3.19706 19.6296 23.8118
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67 2 0.605685 11.7369 10.5613 23.8138
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68 2 0.605657 7.47749 7.53982 23.8142
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69 1 -0.771922 16.9855 18.1212 0.0934479
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70 2 0.605268 3.20555 16.6066 -0.000489731
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71 2 0.612882 3.20113 10.5717 23.8044
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72 2 0.605992 11.7441 16.5965 -0.000134756
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73 2 0.640047 20.2664 19.6262 23.8037
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74 2 0.61649 20.2792 4.52506 23.8065
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75 2 0.59832 3.19447 13.5853 23.8098
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76 2 0.608836 20.2744 16.6038 23.8116
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77 1 -0.742759 16.9865 24.5358 0.141347
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78 1 -0.771642 8.43934 18.1231 0.0993605
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79 2 0.408897 16.0222 22.7169 0.0228131
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80 2 0.607338 7.47533 4.53008 0.0010266
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81 2 0.445033 9.60489 15.0882 1.5004
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82 2 0.450494 5.32974 6.03044 1.49367
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83 2 0.446689 9.59994 12.0762 1.49226
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84 2 0.451533 5.33644 9.05044 1.4892
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85 2 0.538987 18.1497 21.1497 1.49399
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86 2 0.445799 1.06161 6.03183 1.50122
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87 2 0.441169 9.60198 6.03019 1.49685
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88 2 0.446451 9.61665 3.01821 1.49676
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89 2 0.448388 1.06215 12.0711 1.49301
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90 2 0.524331 5.3363 24.5194 1.49282
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||||
91 2 0.454038 1.07682 15.0902 1.49207
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92 2 0.53754 1.07857 24.5377 1.49764
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||||
93 2 0.426862 18.1444 18.1067 1.49225
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||||
94 2 0.433886 13.87 18.1101 1.49688
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95 2 0.433411 13.8745 15.0882 1.4917
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||||
96 2 0.533502 9.59475 24.5206 1.49348
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97 2 0.442192 5.32973 18.1199 1.49886
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98 2 0.450504 13.8766 12.0728 1.4968
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99 2 0.446306 18.1454 9.06093 1.496
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100 2 0.452786 13.8781 3.01581 1.49351
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101 2 0.446197 1.0738 9.05905 1.4943
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||||
102 2 0.442572 18.1364 12.0681 1.49593
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103 2 0.440415 18.1373 6.04176 1.49628
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104 2 0.530672 13.8759 21.159 1.49374
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||||
105 2 0.448135 5.34441 15.0965 1.49675
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||||
106 2 0.531078 5.3391 21.1557 1.49074
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107 2 0.426494 1.05977 18.1113 1.49715
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||||
108 2 0.433992 5.33387 12.0705 1.48926
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||||
109 2 0.528513 13.8743 24.5199 1.49419
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110 2 0.449555 9.61669 9.0527 1.50039
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111 2 0.546167 18.1417 24.5212 1.50108
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112 2 0.440717 18.15 3.00771 1.49794
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113 2 0.450668 13.8678 6.04047 1.49008
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114 2 0.4416 5.34251 3.01186 1.49826
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115 2 0.529086 1.07696 21.1485 1.49596
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116 2 0.446775 18.1476 15.0918 1.49548
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117 2 0.520477 9.61297 21.1485 1.50117
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||||
118 2 0.427761 9.59974 18.1088 1.50119
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119 2 0.447199 13.878 9.05435 1.49002
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||||
120 2 0.462953 1.07333 3.01797 1.49406
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121 2 0.393455 11.7445 16.5993 3.01494
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122 1 -0.76307 8.54662 15.0859 3.02014
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123 2 0.410757 11.7413 13.5863 3.01152
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||||
124 2 0.395665 3.20619 10.5609 3.01493
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125 2 0.184843 15.9961 22.7517 3.01615
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126 1 -0.756123 12.8573 21.0654 3.0043
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127 1 -0.752336 17.1447 21.0829 3.00274
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||||
128 1 -0.763198 10.6714 6.04963 3.01864
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129 2 0.409249 11.7447 7.5474 3.01475
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||||
130 1 -0.764709 14.9516 18.1092 3.01638
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||||
131 1 -0.763517 10.6734 12.0901 3.0146
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||||
132 1 -0.762859 14.9416 6.04483 3.00595
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||||
133 2 0.408252 7.46333 10.5597 3.0101
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||||
134 2 0.388122 11.7347 10.5703 3.01396
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||||
135 1 -0.76412 19.2078 12.072 3.01077
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||||
136 1 -0.765408 0.0291499 3.0274 3.00097
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||||
137 1 -0.745864 10.6631 24.525 3.01854
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138 2 0.403102 3.19564 16.5986 3.01103
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139 1 -0.762589 4.27923 9.05691 3.00408
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140 2 0.190345 20.2433 22.7445 3.01101
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||||
141 2 0.382794 7.46608 1.48789 3.00669
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142 2 0.396065 20.2803 7.54655 3.01894
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||||
143 2 0.414195 7.47615 4.53308 3.01252
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144 2 0.393869 20.2696 13.5854 3.01666
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||||
145 2 0.405708 20.2722 10.569 3.01776
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||||
146 1 -0.763729 8.54007 9.06175 3.00958
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||||
147 2 0.378315 11.7395 1.49104 3.01423
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||||
148 1 -0.763254 17.0851 15.0961 3.01252
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||||
149 2 0.386604 11.744 4.53136 3.01737
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||||
150 1 -0.762945 12.8181 9.05354 3.00523
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||||
151 1 -0.76081 17.0932 3.01865 3.01422
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||||
152 2 0.375949 20.2801 1.47724 3.01367
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||||
153 2 0.419965 20.2725 4.53619 3.01004
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||||
154 2 0.410429 16.0147 16.6022 3.01722
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||||
155 1 -0.746876 19.2121 24.5284 3.00927
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156 2 0.432469 20.2677 19.6175 3.01844
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||||
157 2 0.410301 16.01 19.6306 3.00949
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||||
158 1 -0.745363 2.13416 24.5266 3.01663
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||||
159 1 -0.764752 6.39701 18.1176 3.01917
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||||
160 1 -0.75434 4.33625 21.0733 3.01383
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||||
161 2 0.428127 7.46574 19.6221 3.01567
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||||
162 2 0.393171 16.0039 13.5842 3.0162
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||||
163 1 -0.764305 0.0249641 15.1047 3.00892
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||||
164 2 0.411061 3.1974 4.53156 3.01506
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||||
165 1 -0.765743 2.14046 18.1158 3.01947
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||||
166 1 -0.755391 0.068377 21.0715 3.00517
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||||
167 2 0.182853 7.45015 22.7498 3.01874
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||||
168 1 -0.764846 14.934 12.0733 3.01598
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169 2 0.419096 3.20312 19.6338 3.00953
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170 2 0.400623 16.0091 7.54702 3.01602
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||||
171 1 -0.767041 19.214 18.1181 3.02033
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||||
172 1 -0.762737 12.8123 15.0922 3.01778
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||||
173 2 0.180434 3.18671 22.751 3.01136
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||||
174 1 -0.744373 14.9418 24.5329 3.01449
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||||
175 1 -0.763558 19.2237 6.0329 3.01309
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||||
176 1 -0.763029 4.28013 15.1007 3.01903
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||||
177 1 -0.762171 17.0827 9.0675 3.00477
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||||
178 2 0.402208 7.4699 13.5805 3.01706
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||||
179 1 -0.764605 2.12552 12.0758 3.01109
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||||
180 2 0.38784 7.46578 16.5973 3.02007
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||||
181 1 -0.760318 12.8184 3.01127 3.0104
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||||
182 2 0.380718 16.0074 1.49067 3.01161
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||||
183 2 0.394514 16.0076 4.5271 3.01998
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||||
184 1 -0.743339 6.41246 24.5298 3.01425
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||||
185 1 -0.761972 4.27285 3.02774 3.01865
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||||
186 1 -0.764102 2.13402 6.03355 3.01244
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||||
187 1 -0.764191 6.40471 12.0714 3.01895
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||||
188 1 -0.7645 0.0367277 9.06542 3.01241
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||||
189 1 -0.766583 10.6805 18.1257 3.02106
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||||
190 1 -0.754367 8.59106 21.0627 3.02096
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||||
191 2 0.436434 11.739 19.6281 3.01145
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||||
192 2 0.18079 11.7238 22.7616 3.01895
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||||
193 2 0.372167 3.19506 1.4852 3.01265
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||||
194 1 -0.764592 6.4082 6.0365 3.00106
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||||
195 2 0.409464 20.2786 16.608 3.01548
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||||
196 2 0.406537 16.0096 10.5686 3.01361
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||||
197 2 0.3943 3.20748 7.54208 3.00935
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198 2 0.399561 7.46896 7.55134 3.00759
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||||
199 1 -0.762413 8.53658 3.02899 3.00525
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||||
200 2 0.390999 3.20744 13.5842 3.00843
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||||
201 2 0.407709 5.33142 9.06105 4.52771
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||||
202 2 0.413819 9.61122 15.0893 4.52601
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||||
203 2 0.392561 5.33443 6.03816 4.522
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||||
204 2 0.416517 1.06403 9.05559 4.52415
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||||
205 2 0.401678 9.61054 12.0796 4.5323
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||||
206 2 0.393569 18.1383 18.1121 4.53374
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||||
207 2 0.398342 9.6083 9.06107 4.52107
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||||
208 2 0.400612 18.1499 15.0878 4.53165
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||||
209 2 0.410872 9.60625 6.04097 4.5258
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||||
210 2 0.403092 1.06395 15.0975 4.53027
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||||
211 2 0.405357 18.1502 12.0759 4.52986
|
||||
212 2 0.383437 18.1518 9.06208 4.53137
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||||
213 2 0.409418 5.34231 3.00808 4.52185
|
||||
214 2 0.394883 1.06676 3.01487 4.52945
|
||||
215 2 0.476769 18.1403 21.1576 4.53289
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||||
216 2 0.395639 13.8767 18.1169 4.52712
|
||||
217 2 0.409904 1.06699 12.0742 4.52843
|
||||
218 2 0.39109 9.60224 3.01919 4.53098
|
||||
219 2 0.479703 5.33171 24.5118 4.52475
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||||
220 2 0.40855 18.1485 3.0102 4.53168
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||||
221 2 0.495644 9.5982 24.5121 4.52184
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||||
222 2 0.48207 18.1478 24.5211 4.52759
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||||
223 2 0.48905 13.8695 21.1491 4.52159
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||||
224 2 0.495005 5.34236 21.1609 4.53347
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||||
225 2 0.410066 13.8755 15.0921 4.52534
|
||||
226 2 0.396366 5.33434 18.1127 4.53248
|
||||
227 2 0.414849 13.87 12.0809 4.52912
|
||||
228 2 0.395921 18.1386 6.03934 4.52273
|
||||
229 2 0.398581 13.8733 6.03048 4.52864
|
||||
230 2 0.484778 1.06851 21.1515 4.52792
|
||||
231 2 0.399341 1.0699 6.04057 4.52229
|
||||
232 2 0.413648 5.33112 15.0931 4.52888
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||||
233 2 0.396902 1.06742 18.1108 4.52166
|
||||
234 2 0.405351 13.8698 3.01841 4.52975
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||||
235 2 0.410017 5.33777 12.0697 4.52223
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||||
236 2 0.48585 13.8792 24.5135 4.52849
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||||
237 2 0.491129 9.612 21.1522 4.52617
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||||
238 2 0.398883 13.8755 9.05469 4.53308
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||||
239 2 0.407542 9.61115 18.1114 4.52382
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||||
240 2 0.493355 1.08157 24.532 4.52146
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||||
241 2 0.401894 11.743 16.6047 6.02798
|
||||
242 2 0.406426 3.20001 16.5991 6.03118
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||||
243 2 0.398507 3.20288 4.52348 6.03673
|
||||
244 1 -0.758128 19.1813 21.0686 6.05383
|
||||
245 1 -0.763436 10.6724 9.06426 6.05503
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||||
246 1 -0.763146 6.41077 3.02599 6.04731
|
||||
247 2 0.19834 20.2811 22.7491 6.03629
|
||||
248 2 0.391804 11.733 7.54373 6.03678
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||||
249 2 0.395604 11.7436 10.5715 6.04038
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||||
250 1 -0.766105 19.2287 15.0921 6.04112
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||||
251 2 0.376901 7.47335 1.48271 6.03764
|
||||
252 2 0.417278 20.2702 13.5841 6.0331
|
||||
253 2 0.396734 20.2782 16.6062 6.03432
|
||||
254 2 0.404614 7.47654 4.53314 6.03307
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||||
255 1 -0.765421 19.2306 9.05521 6.05809
|
||||
256 1 -0.76183 10.6835 3.01255 6.05257
|
||||
257 1 -0.744739 8.55136 24.5279 6.0447
|
||||
258 1 -0.764003 17.0797 12.0785 6.04211
|
||||
259 2 0.398513 20.2724 10.5628 6.03302
|
||||
260 2 0.399524 11.7346 1.48882 6.02926
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||||
261 2 0.401074 11.7343 4.53014 6.0333
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||||
262 1 -0.762499 19.2212 3.01354 6.04721
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||||
263 1 -0.745628 17.0818 24.5297 6.04189
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||||
264 2 0.387602 20.2772 1.49601 6.03255
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||||
265 2 0.399632 20.2742 4.52368 6.03118
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||||
266 1 -0.763551 2.13881 3.01752 6.05483
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||||
267 1 -0.756273 6.34934 21.0679 6.05553
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||||
268 1 -0.756825 2.08915 21.0795 6.05162
|
||||
269 1 -0.764542 2.13055 9.06731 6.04243
|
||||
270 1 -0.768978 12.7955 18.1323 6.03534
|
||||
271 1 -0.76822 4.25876 18.1172 6.05389
|
||||
272 2 0.432515 16.0047 19.6336 6.02966
|
||||
273 2 0.191441 16.0238 22.7591 6.03391
|
||||
274 1 -0.770285 0.0187921 18.1295 6.04909
|
||||
275 2 0.422881 7.47349 19.6296 6.03825
|
||||
276 2 0.173398 7.48432 22.7521 6.03495
|
||||
277 1 -0.765573 0.0213659 6.04194 6.05221
|
||||
278 1 -0.764864 14.9418 15.0991 6.04152
|
||||
279 1 -0.763956 12.8109 12.0835 6.03802
|
||||
280 2 0.423077 3.20149 19.6274 6.03758
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||||
281 2 0.39711 16.0091 13.5862 6.03451
|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
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|
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|
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|
||||
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|
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|
||||
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|
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|
||||
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|
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|
||||
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|
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|
||||
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|
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|
||||
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|
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|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
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|
||||
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|
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
572 4 -0.114793 8.69693 8.0709 12.5838
|
||||
573 4 -0.173281 11.0272 9.34447 12.2389
|
||||
574 4 -0.108869 10.3049 7.82526 12.6049
|
||||
575 4 -0.0983213 12.6986 9.49594 12.6751
|
||||
576 4 -0.0277853 8.74703 10.5084 13.155
|
||||
577 4 -0.150406 10.9093 11.5899 12.2763
|
||||
578 4 0.0970124 10.2722 10.4702 13.1512
|
||||
579 4 -0.0901964 12.6141 11.6357 12.6492
|
||||
580 4 -0.137871 8.62004 12.8892 12.5215
|
||||
581 4 -0.0449898 10.943 14.3281 13.4232
|
||||
582 4 -0.134893 10.2651 13.1582 12.4994
|
||||
583 4 -0.0524651 12.6174 14.2649 13.3414
|
||||
584 4 -0.108909 8.91653 15.3466 12.5647
|
||||
585 4 -0.102981 10.9541 16.6215 12.6733
|
||||
586 4 -0.103441 10.3522 15.2907 12.5744
|
||||
587 4 -0.0995817 12.4865 16.6122 12.6591
|
||||
588 4 -0.115864 8.88321 17.913 12.5165
|
||||
589 4 -0.0496562 10.9371 18.9493 13.4055
|
||||
590 4 -0.0931243 10.314 17.9578 12.616
|
||||
591 4 -0.0605989 12.6135 19.0242 13.3098
|
||||
592 4 -0.11698 8.65978 20.4568 12.5786
|
||||
593 4 -0.130438 10.7748 21.8239 12.3307
|
||||
594 4 -0.13097 10.3759 20.2354 12.4922
|
||||
595 4 -0.0628828 12.213 21.6882 13.0807
|
||||
596 4 -0.0616638 8.87254 22.7465 13.381
|
||||
597 4 -0.136553 10.7569 23.9138 12.4264
|
||||
598 4 -0.0412673 10.3063 22.8184 13.1813
|
||||
599 4 -0.0534941 12.2585 24.1326 13.1329
|
||||
600 4 -0.116133 12.9053 0.496734 12.4973
|
||||
601 4 -0.0578098 15.3142 1.91639 13.0219
|
||||
602 4 -0.148413 14.4696 0.870948 12.4257
|
||||
603 4 -0.070168 16.7583 1.83306 12.9692
|
||||
604 4 -0.12712 13.2028 3.00732 12.4128
|
||||
605 4 -0.0630394 15.311 4.15371 12.8091
|
||||
606 4 -0.11384 14.6256 3.01218 12.4507
|
||||
607 4 -0.0669367 16.6613 4.0982 12.8002
|
||||
608 4 -0.123177 13.1447 5.25144 12.3517
|
||||
609 4 -0.0822279 15.2917 6.65241 12.6192
|
||||
610 4 -0.109198 14.5889 5.32449 12.4437
|
||||
611 4 -0.127458 16.8028 6.70081 12.3688
|
||||
612 4 -0.0977804 13.0767 8.01743 12.585
|
||||
613 4 -0.116434 15.0733 9.55424 12.5829
|
||||
614 4 -0.108238 14.6597 7.95568 12.5809
|
||||
615 4 -0.0613912 16.6337 9.431 13.223
|
||||
616 4 -0.0478916 13.2248 10.5646 13.5122
|
||||
617 4 -0.130831 14.9971 11.5531 12.4902
|
||||
618 4 -0.0371583 14.6515 10.5174 13.4638
|
||||
619 4 -0.0661368 16.624 11.7267 13.0937
|
||||
620 4 -0.128012 12.9984 13.0619 12.4209
|
||||
621 4 -0.0468659 15.2068 14.2713 13.4094
|
||||
622 4 -0.121969 14.5783 13.0988 12.5132
|
||||
623 4 -0.0575739 16.8948 14.2035 13.3049
|
||||
624 4 -0.11189 13.2041 15.3665 12.5324
|
||||
625 4 -0.105197 15.2074 16.6139 12.6832
|
||||
626 4 -0.100052 14.6186 15.2453 12.5897
|
||||
627 4 -0.0978965 16.7376 16.6145 12.6707
|
||||
628 4 -0.119191 13.1585 17.8876 12.4972
|
||||
629 4 -0.04847 15.1996 18.9613 13.3997
|
||||
630 4 -0.0908216 14.5883 17.9694 12.6304
|
||||
631 4 -0.0611476 16.8825 19.0451 13.3045
|
||||
632 4 -0.117168 12.915 20.4649 12.5831
|
||||
633 4 -0.122973 15.0489 21.8233 12.3986
|
||||
634 4 -0.13569 14.629 20.2387 12.469
|
||||
635 4 -0.0603047 16.4544 21.6868 13.1532
|
||||
636 4 -0.0637558 13.0496 22.8122 13.4088
|
||||
637 4 -0.129315 15.0351 23.9172 12.4712
|
||||
638 4 -0.0459668 14.5264 22.8368 13.2094
|
||||
639 4 -0.0508181 16.5557 24.1387 13.1973
|
||||
640 4 -0.112782 17.1682 0.482656 12.4974
|
||||
641 4 -0.0565486 19.5407 1.90867 13.0862
|
||||
642 4 -0.147522 18.6895 0.895245 12.4203
|
||||
643 4 -0.0717212 21.0408 1.86389 13.0285
|
||||
644 4 -0.129048 17.4639 3.00008 12.4154
|
||||
645 4 -0.0653423 19.5741 4.14699 12.8346
|
||||
646 4 -0.114262 18.8835 3.01036 12.458
|
||||
647 4 -0.0675504 20.9357 4.08389 12.8147
|
||||
648 4 -0.123354 17.3987 5.2629 12.3666
|
||||
649 4 -0.0836738 19.5367 6.65139 12.6144
|
||||
650 4 -0.1094 18.8435 5.31843 12.4445
|
||||
651 4 -0.12241 21.0293 6.69271 12.4054
|
||||
652 4 -0.113327 17.2448 8.18241 12.5901
|
||||
653 4 -0.123877 19.335 9.52729 12.5651
|
||||
654 4 -0.107294 18.8637 7.95621 12.5679
|
||||
655 4 -0.0791098 20.894 9.45741 13.0316
|
||||
656 4 -0.0532737 17.3932 10.5313 13.4504
|
||||
657 4 -0.125797 19.2314 11.5714 12.5217
|
||||
658 4 -0.0430543 18.8123 10.5023 13.467
|
||||
659 4 -0.0711019 20.9417 11.6766 12.9889
|
||||
660 4 -0.130933 17.1829 12.887 12.4878
|
||||
661 4 -0.0479513 19.4787 14.2669 13.3767
|
||||
662 4 -0.12917 18.8306 13.0693 12.494
|
||||
663 4 -0.0556341 21.1504 14.2438 13.2841
|
||||
664 4 -0.113693 17.4443 15.3643 12.5341
|
||||
665 4 -0.107189 19.4833 16.6221 12.6706
|
||||
666 4 -0.106648 18.8762 15.2621 12.5666
|
||||
667 4 -0.0989898 21.0211 16.6164 12.66
|
||||
668 4 -0.115716 17.4033 17.891 12.5009
|
||||
669 4 -0.0508121 19.4636 18.9622 13.3841
|
||||
670 4 -0.0957452 18.8257 17.9628 12.6008
|
||||
671 4 -0.0595101 21.1293 19.0169 13.2919
|
||||
672 4 -0.113647 17.1707 20.4911 12.5903
|
||||
673 4 -0.135217 19.2522 21.842 12.3071
|
||||
674 4 -0.133109 18.869 20.249 12.4705
|
||||
675 4 -0.0654738 20.7521 21.7296 13.0616
|
||||
676 4 -0.0628818 17.3032 22.8237 13.4249
|
||||
677 4 -0.130087 19.2938 23.9247 12.4755
|
||||
678 4 -0.0433331 18.7817 22.8156 13.1885
|
||||
679 4 -0.0609083 20.8003 24.1573 13.1404
|
||||
680 4 -0.130553 0.257358 0.520243 12.5
|
||||
681 1 -0.241615 10.3127 10.5349 14.506
|
||||
682 3 0.0966337 11.0717 9.84544 14.8448
|
||||
|
|
@ -0,0 +1,34 @@
|
|||
# Graphene-OH on Cu2O (110) surface
|
||||
|
||||
units metal
|
||||
atom_style charge
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
read_data data.comb3-OHCCu
|
||||
|
||||
mass 1 16.0
|
||||
mass 2 63.5
|
||||
mass 3 1.00
|
||||
mass 4 12.0
|
||||
mass 5 12.0
|
||||
|
||||
pair_style comb3 polar_off
|
||||
pair_coeff * * ffield.comb3 O Cu H C C
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
dump 1 all cfg 10 *.cfg mass type xs ys zs id type q
|
||||
dump_modify 1 element O Cu H C C
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/comb 10 1e-3 file fq.out
|
||||
|
||||
timestep 0.00020
|
||||
|
||||
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz
|
||||
thermo_modify norm yes
|
||||
velocity all create 300.0 2398378
|
||||
thermo 10
|
||||
run 100
|
||||
Loading…
Reference in New Issue