429 lines
28 KiB
Plaintext
429 lines
28 KiB
Plaintext
LAMMPS data file via write_data, version 22 Oct 2020, timestep = 0
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384 atoms
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4 atom types
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2 bond types
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2 angle types
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-10.0 10.0 xlo xhi
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-10.0 10.0 ylo yhi
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-10.0 10.0 zlo zhi
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Masses
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1 15.9994
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2 1
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3 12.0107
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4 15.9994
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PairIJ Coeffs # lj/cut/coul/cut
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1 1 0.15535 3.166 14
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1 2 0 0 14
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1 3 0.0912928 2.983 14
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1 4 0.156159 3.108 14
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2 2 0 0 14
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2 3 0 1.4 14
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2 4 0 1.525 14
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3 3 0.053649 2.8 14
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3 4 0.0917684 2.925 14
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4 4 0.156973 3.05 14
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Bond Coeffs # harmonic
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1 1000 1
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2 1000 1.16
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Angle Coeffs # harmonic
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1 100 109.47
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2 100 180
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Atoms # hybrid
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1 1 -9.915603425183674 9.642074614047225 9.886373806057632 1 1 1 -0.8472 0 -1 -1
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2 2 -9.955077256991814 9.952071397945474 -9.163725932085827 1 1 2 0.4236 0 -1 0
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3 2 9.870680682175488 -9.594146011992699 9.277352126028195 1 1 3 0.4236 -1 0 -1
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4 1 -5.377413308169694 -9.975845367284359 9.928445655374531 2 1 1 -0.8472 0 0 -1
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5 2 -4.868089392205772 9.173804835517629 -9.939414010387674 2 1 2 0.4236 0 -1 0
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6 2 -4.754497299624534 -9.19795946823327 -9.989031644986857 2 1 3 0.4236 0 0 0
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7 1 0.2862645369165933 -9.834750023705109 9.802796207089045 3 1 1 -0.8472 0 0 -1
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8 2 -0.20506315473823142 -9.416615546409432 -9.433183272761259 3 1 2 0.4236 0 0 0
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9 2 -0.08120138217836187 9.25136557011454 9.630387065672213 3 1 3 0.4236 0 -1 -1
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10 1 4.954244542709665 9.733846444128554 9.725750116636055 4 1 1 -0.8472 0 -1 -1
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11 2 5.314186858355006 9.562011307112279 -9.357254293410282 4 1 2 0.4236 0 -1 0
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12 2 4.731568598935329 -9.295857751240833 9.631504176774227 4 1 3 0.4236 0 0 -1
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13 1 -9.885042196263848 -5.366646729833796 -9.977658232783796 5 1 1 -0.8472 0 0 0
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14 2 -9.499988310087788 -4.607821917003056 -9.452410572081622 5 1 2 0.4236 0 0 0
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15 2 9.385030506351637 -5.025531353163147 9.430068804865417 5 1 3 0.4236 -1 0 -1
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16 1 -5.3381930384891545 -4.817187821023332 -9.98130637447481 6 1 1 -0.8472 0 0 0
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17 2 -4.814226078866727 -5.143876565241305 -9.194731656774504 6 1 2 0.4236 0 0 0
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18 2 -4.8475808826441185 -5.038935613735363 9.176038031249314 6 1 3 0.4236 0 0 -1
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19 1 -0.17437585816420464 -5.00267209015634 -9.656881659301497 7 1 1 -0.8472 0 0 0
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20 2 0.5142734508723548 -5.661488493390246 -9.959684850984493 7 1 2 0.4236 0 0 0
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21 2 -0.3398975927081498 -4.335839416453415 9.61656651028599 7 1 3 0.4236 0 0 -1
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22 1 5.027007160081784 -5.376778433628809 -9.926156239555816 8 1 1 -0.8472 0 0 0
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23 2 5.040872603784614 -4.651165711374701 -9.238216835484566 8 1 2 0.4236 0 0 0
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24 2 4.932120236133603 -4.97205585499649 9.164373075040384 8 1 3 0.4236 0 0 -1
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25 1 -9.774983021942727 -0.11627625671956153 9.710187185567547 9 1 1 -0.8472 0 0 -1
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26 2 -9.547719336441409 -0.18624762678535645 -9.31851372479864 9 1 2 0.4236 0 0 0
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27 2 9.322702358384136 0.30252388350491777 9.608326539231093 9 1 3 0.4236 -1 0 -1
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28 1 -4.839301125374413 -0.3224292196811998 9.864502598955395 10 1 1 -0.8472 0 0 -1
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29 2 -4.437095111731628 0.2761002399087885 -9.442706303026958 10 1 2 0.4236 0 0 0
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30 2 -5.723603762893959 0.04632897977241136 9.578203704071562 10 1 3 0.4236 0 0 -1
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31 1 0.3575211513985558 0.13924369294039318 -9.96943701619651 11 1 1 -0.8472 0 0 0
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32 2 -0.15738037709944985 -0.29662855771206287 -9.231291709389254 11 1 2 0.4236 0 0 0
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33 2 -0.20014077429910587 0.1573848647716694 9.200728725585764 11 1 3 0.4236 0 0 -1
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34 1 4.945607877161568 0.17822976107332558 -9.663221252242849 12 1 1 -0.8472 0 0 0
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35 2 5.686261102802035 -0.4628832126235319 -9.864153208899683 12 1 2 0.4236 0 0 0
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36 2 4.368131020036397 0.284653451550206 9.527374461142534 12 1 3 0.4236 0 0 -1
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37 1 9.834131265901467 5.002816508870191 -9.652690475186276 13 1 1 -0.8472 -1 0 0
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38 2 -9.523525531039581 4.309893511844079 -9.980134556788492 13 1 2 0.4236 0 0 0
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39 2 9.689394265138116 5.68728997928573 9.63282503197477 13 1 3 0.4236 -1 0 -1
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40 1 -4.896522832471423 4.844697230053857 -9.6633729049121 14 1 1 -0.8472 0 0 0
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41 2 -5.719481843054487 5.391203391339132 -9.818408963548082 14 1 2 0.4236 0 0 0
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42 2 -4.383995324474091 4.764099378607011 9.481781868460182 14 1 3 0.4236 0 0 -1
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43 1 0.08644475731548724 4.625177647828908 -9.986591646424854 15 1 1 -0.8472 0 0 0
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44 2 0.483199632298402 5.33056133050579 -9.399236450405876 15 1 2 0.4236 0 0 0
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45 2 -0.5696443896138887 5.044261021665302 9.38582809683073 15 1 3 0.4236 0 0 -1
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46 1 5.279904505775219 4.8738580855036995 9.767866502301072 16 1 1 -0.8472 0 0 -1
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47 2 5.051646557564443 5.834165665231483 9.928098703484146 16 1 2 0.4236 0 0 -1
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48 2 4.6684489366603374 4.291976249264819 -9.695965205785217 16 1 3 0.4236 0 0 0
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49 1 9.908445669769623 9.636632008310487 -4.912103567014368 17 1 1 -0.8472 -1 -1 0
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50 2 -9.305514433129819 -9.862297561377305 -4.550114063115585 17 1 2 0.4236 0 0 0
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51 2 9.397068763360195 -9.774334446933182 -5.537782369870047 17 1 3 0.4236 -1 0 0
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52 1 -5.201907594124834 -9.68877920222961 -5.102563220356437 18 1 1 -0.8472 0 0 0
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53 2 -4.940302726022812 9.565133612451614 -5.714840528272083 18 1 2 0.4236 0 -1 0
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54 2 -4.857789679852353 -9.876354410222005 -4.182596251371481 18 1 3 0.4236 0 0 0
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55 1 0.37327634941779875 -9.91440084751388 -4.961505484040201 19 1 1 -0.8472 0 0 0
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56 2 -0.024482580199505652 9.563262486125167 -5.715772636834634 19 1 2 0.4236 0 -1 0
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57 2 -0.34879376921829297 -9.648861638611287 -4.322721879125167 19 1 3 0.4236 0 0 0
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58 1 5.099017423466195 9.70150361815792 -4.778099717040957 20 1 1 -0.8472 0 -1 0
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59 2 5.136067712418359 9.715462771782358 -5.77729895393951 20 1 2 0.4236 0 -1 0
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60 2 4.764914864115446 -9.416966389940278 -4.444601329019534 20 1 3 0.4236 0 0 0
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61 1 9.67209962879851 -5.197853819118096 -5.0384641199861475 21 1 1 -0.8472 -1 0 0
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62 2 9.738936599885 -4.205377815142725 -4.936039036490629 21 1 2 0.4236 -1 0 0
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63 2 -9.41103622868351 -5.5967683657391785 -5.025496843523223 21 1 3 0.4236 0 0 0
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64 1 -4.689795490189235 -5.165487837213749 -4.843375565356555 22 1 1 -0.8472 0 0 0
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65 2 -4.832160266019467 -5.015491947934958 -5.82174165261749 22 1 2 0.4236 0 0 0
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66 2 -5.478044243791298 -4.819020214851294 -4.334882782025955 22 1 3 0.4236 0 0 0
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67 1 -0.0615634035841769 -4.677472055633765 -5.200823176306976 23 1 1 -0.8472 0 0 0
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68 2 -0.6036354578743581 -5.514703146142694 -5.272716750031286 23 1 2 0.4236 0 0 0
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69 2 0.6651988614585344 -4.807824798223541 -4.526460073661738 23 1 3 0.4236 0 0 0
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70 1 4.802754604301762 -5.1046044449424395 -5.313522630242427 24 1 1 -0.8472 0 0 0
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71 2 4.674742935683063 -5.484552334539641 -4.397433491136363 24 1 2 0.4236 0 0 0
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72 2 5.522502460015175 -4.410843220517918 -5.28904387862121 24 1 3 0.4236 0 0 0
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73 1 -9.83451039343324 -0.34326467353508094 -4.9458998177338245 25 1 1 -0.8472 0 0 0
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74 2 -9.500257580872022 0.5235593797386398 -4.5759568290706625 25 1 2 0.4236 0 0 0
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75 2 9.334767974305263 -0.18029470620355853 -5.478143353195513 25 1 3 0.4236 -1 0 0
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76 1 -5.307686388170551 -0.09393136703842697 -4.788693917454198 26 1 1 -0.8472 0 0 0
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77 2 -5.322666676950796 0.48158209129479823 -5.606328644655405 26 1 2 0.4236 0 0 0
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78 2 -4.369646934878654 -0.38765072425637087 -4.604977437890398 26 1 3 0.4236 0 0 0
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79 1 0.25915920502631956 0.1183661006970869 -5.258786105415057 27 1 1 -0.8472 0 0 0
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80 2 0.4129987454382328 0.060712811699061064 -4.2723905503898125 27 1 2 0.4236 0 0 0
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81 2 -0.6721579504645518 -0.17907891239614798 -5.46882334419513 27 1 3 0.4236 0 0 0
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82 1 4.645093317547853 -0.032892978577141976 -5.145270693572841 28 1 1 -0.8472 0 0 0
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83 2 5.384532151641317 -0.6939822880761514 -5.272384156276919 28 1 2 0.4236 0 0 0
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84 2 4.9703745308108305 0.7268752666532926 -4.58234515015024 28 1 3 0.4236 0 0 0
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85 1 -9.935887941471492 4.620929536576184 -4.981574381668706 29 1 1 -0.8472 0 0 0
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86 2 -9.510577225229298 5.307736013867678 -4.392189656467925 29 1 2 0.4236 0 0 0
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87 2 9.44646516670079 5.071334449556138 -5.626235961863369 29 1 3 0.4236 -1 0 0
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88 1 -5.008590477951656 4.617494616944972 -5.041953680678674 30 1 1 -0.8472 0 0 0
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89 2 -4.783022517847073 5.100600801092718 -4.195966560733896 30 1 2 0.4236 0 0 0
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90 2 -5.2083870042012705 5.281904581962309 -5.762079758587429 30 1 3 0.4236 0 0 0
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91 1 -0.10236681102215972 4.670575674519795 -5.170718849231903 31 1 1 -0.8472 0 0 0
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92 2 0.6714005117953412 5.244086072416178 -5.439673586212998 31 1 2 0.4236 0 0 0
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93 2 -0.569033700773181 5.085338253064027 -4.389607564555099 31 1 3 0.4236 0 0 0
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94 1 4.793442916655695 4.895053625339889 -4.692648888946219 32 1 1 -0.8472 0 0 0
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95 2 5.78790922296981 4.82542619694358 -4.771105779790033 32 1 2 0.4236 0 0 0
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96 2 4.418647860374495 5.279520177716531 -5.536245331263747 32 1 3 0.4236 0 0 0
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97 1 -9.972346516877309 9.813426641245107 0.3355144443598525 33 1 1 -0.8472 0 -1 0
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98 2 9.902394946876838 9.380578255545881 -0.5571889055807204 33 1 2 0.4236 -1 -1 0
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99 2 -9.930048429999529 -9.194004896790988 0.22167446122086756 33 1 3 0.4236 0 0 0
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100 1 -5.055092848610487 9.62043108608943 -0.032194616393628146 34 1 1 -0.8472 0 -1 0
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101 2 -4.242564100118214 -9.944998495531546 0.35627968294091067 34 1 2 0.4236 0 0 0
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102 2 -5.702343051271298 -9.675432590557886 -0.3240850665472822 34 1 3 0.4236 0 0 0
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103 1 -0.16422105747150104 -9.658585046539034 0.06790839076424156 35 1 1 -0.8472 0 0 0
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104 2 0.24178705531724526 9.747651563696497 0.7625803609956086 35 1 2 0.4236 0 -1 0
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105 2 -0.07756599784574403 9.910933482842538 -0.8304887517598495 35 1 3 0.4236 0 -1 0
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106 1 5.252774480020046 -9.731538918744256 0.11035391158265477 36 1 1 -0.8472 0 0 0
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107 2 4.897417222941987 -9.843232415673553 -0.8176614328409508 36 1 2 0.4236 0 0 0
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108 2 4.849808297037967 9.57477133441781 0.7073075212582953 36 1 3 0.4236 0 -1 0
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109 1 -9.974235357986496 -5.3824393899672485 -0.03493668449344743 37 1 1 -0.8472 0 0 0
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110 2 -9.424638978370009 -4.718082489267676 -0.5414348828173003 37 1 2 0.4236 0 0 0
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111 2 9.398874336356506 -4.8994781207650755 0.5763715673107472 37 1 3 0.4236 -1 0 0
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112 1 -4.9279099757557 -5.3611565776237216 -0.11186255201619967 38 1 1 -0.8472 0 0 0
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113 2 -4.312252322613385 -4.791643655121096 0.43273581570979314 38 1 2 0.4236 0 0 0
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114 2 -5.759837701630914 -4.847199767255183 -0.3208732636935932 38 1 3 0.4236 0 0 0
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115 1 -0.1760601646477313 -4.705054107276162 0.17364911312630318 39 1 1 -0.8472 0 0 0
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116 2 -0.5420681618198102 -5.220988302880955 -0.6008292588839926 39 1 2 0.4236 0 0 0
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117 2 0.718128326467541 -5.073957589842884 0.42718014575768887 39 1 3 0.4236 0 0 0
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118 1 4.903025698266734 -5.298533854737944 0.22275052879544271 40 1 1 -0.8472 0 0 0
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119 2 5.616278707356452 -4.629646152095917 0.43209733000991873 40 1 2 0.4236 0 0 0
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120 2 4.480695594376815 -5.071819993166138 -0.654847858805361 40 1 3 0.4236 0 0 0
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121 1 -9.873572998065784 0.3496117939501917 0.09965983349802573 41 1 1 -0.8472 0 0 0
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122 2 -9.29961582738827 -0.39891518603423753 -0.23237513960458678 41 1 2 0.4236 0 0 0
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123 2 9.173188825454053 0.049303392084045605 0.1327153061065609 41 1 3 0.4236 -1 0 0
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124 1 -4.9726203993223415 0.3762262293330992 0.07647520858768621 42 1 1 -0.8472 0 0 0
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125 2 -4.438314607446875 -0.11323391388289276 -0.6126639543332082 42 1 2 0.4236 0 0 0
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126 2 -5.589064993230783 -0.2629923154502063 0.5361887457455214 42 1 3 0.4236 0 0 0
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127 1 0.18831172963220283 -0.0017827385000351538 -0.33567810477653826 43 1 1 -0.8472 0 0 0
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128 2 0.5388694262034436 -0.37110526230565655 0.5249477556788119 43 1 2 0.4236 0 0 0
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129 2 -0.7271811558356458 0.37288800080569134 -0.18926965090227335 43 1 3 0.4236 0 0 0
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130 1 5.104261929822929 -0.37049035001218517 -0.0032597910127999223 44 1 1 -0.8472 0 0 0
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131 2 5.443981207967718 0.31928842752835596 0.6360857704885375 44 1 2 0.4236 0 0 0
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132 2 4.451756862209354 0.05120192248382927 -0.632825979475737 44 1 3 0.4236 0 0 0
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133 1 -9.716043338324948 4.963029008083921 -0.2571887162126298 45 1 1 -0.8472 0 0 0
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134 2 9.633590016729197 4.245448234803103 -0.008054700350535071 45 1 2 0.4236 -1 0 0
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135 2 -9.91754667840425 5.7915227571129755 0.2652434165631647 45 1 3 0.4236 0 0 0
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136 1 -4.931156721648044 5.071542291899035 -0.37186903500505175 46 1 1 -0.8472 0 0 0
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137 2 -4.7201838672715 5.691314393753101 0.38400112142368736 46 1 2 0.4236 0 0 0
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138 2 -5.348659411080455 4.237143314347865 -0.01213208641863553 46 1 3 0.4236 0 0 0
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139 1 -0.29471440691413636 4.8919898068292405 -0.22275882076466474 47 1 1 -0.8472 0 0 0
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140 2 0.47778738080671596 4.311370196843371 0.03431811979582844 47 1 2 0.4236 0 0 0
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141 2 -0.1830729738925793 5.796639996327388 0.1884407009688362 47 1 3 0.4236 0 0 0
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142 1 5.244491723131163 4.903715118454363 -0.28124241253071613 48 1 1 -0.8472 0 0 0
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143 2 5.50417215460746 5.126383429014502 0.6584126273006984 48 1 2 0.4236 0 0 0
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144 2 4.251336122261378 4.969901452531135 -0.37717021476998186 48 1 3 0.4236 0 0 0
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145 1 -9.75433202641418 9.779421187196018 4.802170503220012 49 1 1 -0.8472 0 -1 0
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146 2 -9.650691740312444 -9.238436410716417 4.959083504652068 49 1 2 0.4236 0 0 0
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147 2 9.405023766726625 9.4590152235204 5.23874599212792 49 1 3 0.4236 -1 -1 0
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148 1 -5.055559152245123 9.796109196537483 5.321692394322919 50 1 1 -0.8472 0 -1 0
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149 2 -4.236869822621204 -9.669811657248509 5.110803930818502 50 1 2 0.4236 0 0 0
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150 2 -5.707571025133673 9.873702460711026 4.567503674858579 50 1 3 0.4236 0 -1 0
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151 1 -0.3144184450941294 9.858810634406513 5.171320985661122 51 1 1 -0.8472 0 -1 0
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152 2 0.615199476372441 9.80483357605659 5.535825710129903 51 1 2 0.4236 0 -1 0
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153 2 -0.3007810312783112 -9.663644210463103 4.2928533042089745 51 1 3 0.4236 0 0 0
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154 1 5.179923035894489 -9.84699214646902 5.303908824505562 52 1 1 -0.8472 0 0 0
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155 2 4.677889877415472 9.288179903352757 5.305330541115184 52 1 2 0.4236 0 -1 0
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156 2 5.142187086690039 -9.441187756883737 4.390760634379253 52 1 3 0.4236 0 0 0
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157 1 -9.76115088009254 -5.067151371069817 5.294255105279205 53 1 1 -0.8472 0 0 0
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158 2 9.804521478005048 -5.770185852326005 4.7311665558091125 53 1 2 0.4236 -1 0 0
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352 3 -2.5 -2.5 7.5 118 2 1 0.7 0 0 0
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355 3 2.5 -2.5 7.5 119 2 1 0.7 0 0 0
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356 4 2.2485924178438 -2.364925227008703 8.624343823452472 119 2 2 -0.35 0 0 0
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357 4 2.7514075821562 -2.635074772991297 6.375656176547529 119 2 3 -0.35 0 0 0
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358 3 7.5 -2.5 7.5 120 2 1 0.7 0 0 0
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360 4 8.215961000190383 -3.1586889046014703 6.86823360871181 120 2 3 -0.35 0 0 0
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361 3 -7.5 2.5 7.5 121 2 1 0.7 0 0 0
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363 4 -7.462451259959479 1.340608956035737 7.50158091645109 121 2 3 -0.35 0 0 0
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369 4 1.7620247645128586 3.228168611490982 8.020348945465438 123 2 3 -0.35 0 0 0
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379 3 2.5 7.5 7.5 127 2 1 0.7 0 0 0
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384 4 8.03359038991436 8.498589244623645 7.752390206452265 128 2 3 -0.35 0 0 0
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