2013-11-05 01:23:01 +08:00
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data.test Cu2O(110)-graphene-OH
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2014-02-02 02:04:52 +08:00
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682 atoms
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5 atom types
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2013-11-05 01:23:01 +08:00
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2014-02-02 02:04:52 +08:00
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0.0000 21.3000 xlo xhi
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0.0000 24.6000 ylo yhi
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0.0000 33.8162 zlo zhi
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0.000 0.000 0.000 xy xz yz
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2013-11-05 01:23:01 +08:00
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2014-02-02 02:04:52 +08:00
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Atoms
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2013-11-05 01:23:01 +08:00
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# ATOMS id type q x y z
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2014-02-02 02:04:52 +08:00
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1 1 -0.769123000E+00 0.845621000E+01 0.603653000E+01 0.486088490E+01
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2 2 0.611017000E+00 0.160099000E+02 0.452565000E+01 0.476426433E+01
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3 2 0.619339000E+00 0.202793000E+02 0.755712000E+01 0.476173168E+01
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4 1 -0.750617000E+00 0.149921000E+02 0.210710000E+02 0.486613600E+01
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5 1 -0.767855000E+00 0.649163000E+01 0.151069000E+02 0.486286680E+01
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6 2 0.425598000E+00 0.321239000E+01 0.227278000E+02 0.478491910E+01
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7 1 -0.742510000E+00 0.844553000E+01 0.245439000E+02 0.488372700E+01
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8 1 -0.769079000E+00 0.127191000E+02 0.604409000E+01 0.486561400E+01
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9 2 0.602011000E+00 0.202689000E+02 0.148815000E+01 0.475964000E+01
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10 2 0.610438000E+00 0.160154000E+02 0.135861000E+02 0.475224000E+01
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11 2 0.609789000E+00 0.117393000E+02 0.147972000E+01 0.475924000E+01
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12 1 -0.773858000E+00 0.193269000E+02 0.906260000E+01 0.487839900E+01
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13 1 -0.767911000E+00 0.107743000E+02 0.301107000E+01 0.486347100E+01
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14 2 0.607820000E+00 0.746709000E+01 0.166067000E+02 0.476515274E+01
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15 2 0.599991000E+00 0.160148000E+02 0.165982000E+02 0.476262207E+01
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16 1 -0.741057000E+00 0.416603000E+01 0.245399000E+02 0.488391100E+01
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17 1 -0.749485000E+00 0.107367000E+02 0.210821000E+02 0.487214900E+01
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18 2 0.630171000E+00 0.746807000E+01 0.196336000E+02 0.475784000E+01
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19 2 0.604265000E+00 0.319691000E+01 0.754270000E+01 0.475934000E+01
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20 2 0.614008000E+00 0.202686000E+02 0.135905000E+02 0.475214000E+01
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21 1 -0.773574000E+00 0.212208000E+02 0.181228000E+02 0.485654830E+01
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22 1 -0.746241000E+00 0.212191000E+02 0.245281000E+02 0.489854200E+01
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23 1 -0.770824000E+00 0.222607000E+01 0.302101000E+01 0.487413600E+01
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24 1 -0.742779000E+00 0.127048000E+02 0.245411000E+02 0.488502200E+01
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25 2 0.606562000E+00 0.117460000E+02 0.135860000E+02 0.475814000E+01
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26 1 -0.772917000E+00 0.223551000E+01 0.906357000E+01 0.486236710E+01
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27 2 0.605140000E+00 0.160030000E+02 0.754880000E+01 0.476253092E+01
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28 1 -0.770797000E+00 0.150400000E+02 0.906486000E+01 0.486033650E+01
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29 2 0.608332000E+00 0.747542000E+01 0.148076000E+01 0.476214000E+01
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30 1 -0.750366000E+00 0.645593000E+01 0.210891000E+02 0.486649000E+01
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31 2 0.597975000E+00 0.320052000E+01 0.148752000E+01 0.475614000E+01
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32 1 -0.769956000E+00 0.169812000E+02 0.604631000E+01 0.486956700E+01
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33 2 0.599247000E+00 0.117399000E+02 0.452913000E+01 0.476004000E+01
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34 1 -0.769026000E+00 0.844345000E+01 0.120680000E+02 0.487337700E+01
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35 1 -0.771420000E+00 0.651071000E+01 0.905369000E+01 0.487447600E+01
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36 2 0.611023000E+00 0.160078000E+02 0.105628000E+02 0.475644000E+01
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37 1 -0.769833000E+00 0.193252000E+02 0.302386000E+01 0.486404100E+01
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38 1 -0.752573000E+00 0.219769000E+01 0.210893000E+02 0.486747300E+01
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39 2 0.596674000E+00 0.160145000E+02 0.148403000E+01 0.476603292E+01
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40 2 0.431298000E+00 0.202859000E+02 0.227179000E+02 0.479039400E+01
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41 1 -0.768336000E+00 0.417198000E+01 0.120737000E+02 0.485950000E+01
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42 1 -0.768624000E+00 0.651542000E+01 0.301655000E+01 0.487471300E+01
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43 1 -0.771194000E+00 0.222841000E+01 0.151051000E+02 0.487104300E+01
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44 1 -0.768992000E+00 0.418582000E+01 0.604703000E+01 0.486135620E+01
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45 1 -0.755961000E+00 0.192750000E+02 0.210852000E+02 0.487835900E+01
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46 1 -0.768902000E+00 0.150536000E+02 0.302401000E+01 0.487978700E+01
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47 1 -0.770016000E+00 0.107707000E+02 0.150886000E+02 0.487282300E+01
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48 2 0.602412000E+00 0.117399000E+02 0.754914000E+01 0.475764000E+01
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49 1 -0.771575000E+00 0.127113000E+02 0.181098000E+02 0.486559200E+01
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50 1 -0.772837000E+00 0.417761000E+01 0.181206000E+02 0.486851800E+01
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51 1 -0.771647000E+00 0.127202000E+02 0.120767000E+02 0.487027500E+01
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52 1 -0.774079000E+00 0.212270000E+02 0.120792000E+02 0.485935840E+01
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53 2 0.616026000E+00 0.202771000E+02 0.105646000E+02 0.475534000E+01
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54 2 0.635783000E+00 0.160106000E+02 0.196226000E+02 0.475834000E+01
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55 2 0.591918000E+00 0.746990000E+01 0.135804000E+02 0.475714000E+01
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56 1 -0.768332000E+00 0.150491000E+02 0.150869000E+02 0.486244110E+01
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57 1 -0.769472000E+00 0.107698000E+02 0.906316000E+01 0.487429800E+01
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58 2 0.630818000E+00 0.117410000E+02 0.196220000E+02 0.475684000E+01
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59 1 -0.772744000E+00 0.169824000E+02 0.120710000E+02 0.486254400E+01
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60 2 0.422461000E+00 0.117518000E+02 0.227194000E+02 0.479687450E+01
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61 1 -0.774292000E+00 0.212210000E+02 0.604671000E+01 0.487466200E+01
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62 2 0.610942000E+00 0.746914000E+01 0.105662000E+02 0.476537254E+01
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63 1 -0.772443000E+00 0.193161000E+02 0.150946000E+02 0.487587600E+01
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64 2 0.595019000E+00 0.319973000E+01 0.452509000E+01 0.475754000E+01
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65 2 0.417347000E+00 0.747984000E+01 0.227208000E+02 0.478943670E+01
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66 2 0.628852000E+00 0.319706000E+01 0.196296000E+02 0.475884000E+01
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67 2 0.605685000E+00 0.117369000E+02 0.105613000E+02 0.476084000E+01
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68 2 0.605657000E+00 0.747749000E+01 0.753982000E+01 0.476124000E+01
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69 1 -0.771922000E+00 0.169855000E+02 0.181212000E+02 0.485668790E+01
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70 2 0.605268000E+00 0.320555000E+01 0.166066000E+02 0.476275027E+01
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71 2 0.612882000E+00 0.320113000E+01 0.105717000E+02 0.475144000E+01
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72 2 0.605992000E+00 0.117441000E+02 0.165965000E+02 0.476310524E+01
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73 2 0.640047000E+00 0.202664000E+02 0.196262000E+02 0.475074000E+01
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74 2 0.616490000E+00 0.202792000E+02 0.452506000E+01 0.475354000E+01
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75 2 0.598320000E+00 0.319447000E+01 0.135853000E+02 0.475684000E+01
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76 2 0.608836000E+00 0.202744000E+02 0.166038000E+02 0.475864000E+01
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77 1 -0.742759000E+00 0.169865000E+02 0.245358000E+02 0.490458700E+01
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78 1 -0.771642000E+00 0.843934000E+01 0.181231000E+02 0.486260050E+01
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79 2 0.408897000E+00 0.160222000E+02 0.227169000E+02 0.478605310E+01
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80 2 0.607338000E+00 0.747533000E+01 0.453008000E+01 0.476426660E+01
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81 2 0.445033000E+00 0.960489000E+01 0.150882000E+02 0.626364000E+01
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82 2 0.450494000E+00 0.532974000E+01 0.603044000E+01 0.625691000E+01
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83 2 0.446689000E+00 0.959994000E+01 0.120762000E+02 0.625550000E+01
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84 2 0.451533000E+00 0.533644000E+01 0.905044000E+01 0.625244000E+01
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85 2 0.538987000E+00 0.181497000E+02 0.211497000E+02 0.625723000E+01
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86 2 0.445799000E+00 0.106161000E+01 0.603183000E+01 0.626446000E+01
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87 2 0.441169000E+00 0.960198000E+01 0.603019000E+01 0.626009000E+01
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88 2 0.446451000E+00 0.961665000E+01 0.301821000E+01 0.626000000E+01
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89 2 0.448388000E+00 0.106215000E+01 0.120711000E+02 0.625625000E+01
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90 2 0.524331000E+00 0.533630000E+01 0.245194000E+02 0.625606000E+01
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91 2 0.454038000E+00 0.107682000E+01 0.150902000E+02 0.625531000E+01
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92 2 0.537540000E+00 0.107857000E+01 0.245377000E+02 0.626088000E+01
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93 2 0.426862000E+00 0.181444000E+02 0.181067000E+02 0.625549000E+01
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94 2 0.433886000E+00 0.138700000E+02 0.181101000E+02 0.626012000E+01
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95 2 0.433411000E+00 0.138745000E+02 0.150882000E+02 0.625494000E+01
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96 2 0.533502000E+00 0.959475000E+01 0.245206000E+02 0.625672000E+01
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97 2 0.442192000E+00 0.532973000E+01 0.181199000E+02 0.626210000E+01
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98 2 0.450504000E+00 0.138766000E+02 0.120728000E+02 0.626004000E+01
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99 2 0.446306000E+00 0.181454000E+02 0.906093000E+01 0.625924000E+01
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100 2 0.452786000E+00 0.138781000E+02 0.301581000E+01 0.625675000E+01
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101 2 0.446197000E+00 0.107380000E+01 0.905905000E+01 0.625754000E+01
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102 2 0.442572000E+00 0.181364000E+02 0.120681000E+02 0.625917000E+01
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103 2 0.440415000E+00 0.181373000E+02 0.604176000E+01 0.625952000E+01
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104 2 0.530672000E+00 0.138759000E+02 0.211590000E+02 0.625698000E+01
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105 2 0.448135000E+00 0.534441000E+01 0.150965000E+02 0.625999000E+01
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106 2 0.531078000E+00 0.533910000E+01 0.211557000E+02 0.625398000E+01
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107 2 0.426494000E+00 0.105977000E+01 0.181113000E+02 0.626039000E+01
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108 2 0.433992000E+00 0.533387000E+01 0.120705000E+02 0.625250000E+01
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109 2 0.528513000E+00 0.138743000E+02 0.245199000E+02 0.625743000E+01
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110 2 0.449555000E+00 0.961669000E+01 0.905270000E+01 0.626363000E+01
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111 2 0.546167000E+00 0.181417000E+02 0.245212000E+02 0.626432000E+01
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112 2 0.440717000E+00 0.181500000E+02 0.300771000E+01 0.626118000E+01
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113 2 0.450668000E+00 0.138678000E+02 0.604047000E+01 0.625332000E+01
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114 2 0.441600000E+00 0.534251000E+01 0.301186000E+01 0.626150000E+01
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115 2 0.529086000E+00 0.107696000E+01 0.211485000E+02 0.625920000E+01
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116 2 0.446775000E+00 0.181476000E+02 0.150918000E+02 0.625872000E+01
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117 2 0.520477000E+00 0.961297000E+01 0.211485000E+02 0.626441000E+01
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118 2 0.427761000E+00 0.959974000E+01 0.181088000E+02 0.626443000E+01
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119 2 0.447199000E+00 0.138780000E+02 0.905435000E+01 0.625326000E+01
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120 2 0.462953000E+00 0.107333000E+01 0.301797000E+01 0.625730000E+01
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121 2 0.393455000E+00 0.117445000E+02 0.165993000E+02 0.777818000E+01
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122 1 -0.763070000E+00 0.854662000E+01 0.150859000E+02 0.778338000E+01
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123 2 0.410757000E+00 0.117413000E+02 0.135863000E+02 0.777476000E+01
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124 2 0.395665000E+00 0.320619000E+01 0.105609000E+02 0.777817000E+01
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125 2 0.184843000E+00 0.159961000E+02 0.227517000E+02 0.777939000E+01
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126 1 -0.756123000E+00 0.128573000E+02 0.210654000E+02 0.776754000E+01
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127 1 -0.752336000E+00 0.171447000E+02 0.210829000E+02 0.776598000E+01
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128 1 -0.763198000E+00 0.106714000E+02 0.604963000E+01 0.778188000E+01
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129 2 0.409249000E+00 0.117447000E+02 0.754740000E+01 0.777799000E+01
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130 1 -0.764709000E+00 0.149516000E+02 0.181092000E+02 0.777962000E+01
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131 1 -0.763517000E+00 0.106734000E+02 0.120901000E+02 0.777784000E+01
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132 1 -0.762859000E+00 0.149416000E+02 0.604483000E+01 0.776919000E+01
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133 2 0.408252000E+00 0.746333000E+01 0.105597000E+02 0.777334000E+01
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134 2 0.388122000E+00 0.117347000E+02 0.105703000E+02 0.777720000E+01
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135 1 -0.764120000E+00 0.192078000E+02 0.120720000E+02 0.777401000E+01
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136 1 -0.765408000E+00 0.291499000E-01 0.302740000E+01 0.776421000E+01
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137 1 -0.745864000E+00 0.106631000E+02 0.245250000E+02 0.778178000E+01
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138 2 0.403102000E+00 0.319564000E+01 0.165986000E+02 0.777427000E+01
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139 1 -0.762589000E+00 0.427923000E+01 0.905691000E+01 0.776732000E+01
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140 2 0.190345000E+00 0.202433000E+02 0.227445000E+02 0.777425000E+01
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141 2 0.382794000E+00 0.746608000E+01 0.148789000E+01 0.776993000E+01
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142 2 0.396065000E+00 0.202803000E+02 0.754655000E+01 0.778218000E+01
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143 2 0.414195000E+00 0.747615000E+01 0.453308000E+01 0.777576000E+01
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144 2 0.393869000E+00 0.202696000E+02 0.135854000E+02 0.777990000E+01
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145 2 0.405708000E+00 0.202722000E+02 0.105690000E+02 0.778100000E+01
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600 4 -0.116133000E+00 0.129053000E+02 0.496734000E+00 0.172605400E+02
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601 4 -0.578098000E-01 0.153142000E+02 0.191639000E+01 0.177851400E+02
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602 4 -0.148413000E+00 0.144696000E+02 0.870948000E+00 0.171889400E+02
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603 4 -0.701680000E-01 0.167583000E+02 0.183306000E+01 0.177324400E+02
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604 4 -0.127120000E+00 0.132028000E+02 0.300732000E+01 0.171760400E+02
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605 4 -0.630394000E-01 0.153110000E+02 0.415371000E+01 0.175723400E+02
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606 4 -0.113840000E+00 0.146256000E+02 0.301218000E+01 0.172139400E+02
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607 4 -0.669367000E-01 0.166613000E+02 0.409820000E+01 0.175634400E+02
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608 4 -0.123177000E+00 0.131447000E+02 0.525144000E+01 0.171149400E+02
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609 4 -0.822279000E-01 0.152917000E+02 0.665241000E+01 0.173824400E+02
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610 4 -0.109198000E+00 0.145889000E+02 0.532449000E+01 0.172069400E+02
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611 4 -0.127458000E+00 0.168028000E+02 0.670081000E+01 0.171320400E+02
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612 4 -0.977804000E-01 0.130767000E+02 0.801743000E+01 0.173482400E+02
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613 4 -0.116434000E+00 0.150733000E+02 0.955424000E+01 0.173461400E+02
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614 4 -0.108238000E+00 0.146597000E+02 0.795568000E+01 0.173441400E+02
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615 4 -0.613912000E-01 0.166337000E+02 0.943100000E+01 0.179862400E+02
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616 4 -0.478916000E-01 0.132248000E+02 0.105646000E+02 0.182754400E+02
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617 4 -0.130831000E+00 0.149971000E+02 0.115531000E+02 0.172534400E+02
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618 4 -0.371583000E-01 0.146515000E+02 0.105174000E+02 0.182270400E+02
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619 4 -0.661368000E-01 0.166240000E+02 0.117267000E+02 0.178569400E+02
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620 4 -0.128012000E+00 0.129984000E+02 0.130619000E+02 0.171841400E+02
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621 4 -0.468659000E-01 0.152068000E+02 0.142713000E+02 0.181726400E+02
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622 4 -0.121969000E+00 0.145783000E+02 0.130988000E+02 0.172764400E+02
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623 4 -0.575739000E-01 0.168948000E+02 0.142035000E+02 0.180681400E+02
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624 4 -0.111890000E+00 0.132041000E+02 0.153665000E+02 0.172956400E+02
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625 4 -0.105197000E+00 0.152074000E+02 0.166139000E+02 0.174464400E+02
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626 4 -0.100052000E+00 0.146186000E+02 0.152453000E+02 0.173529400E+02
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627 4 -0.978965000E-01 0.167376000E+02 0.166145000E+02 0.174339400E+02
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628 4 -0.119191000E+00 0.131585000E+02 0.178876000E+02 0.172604400E+02
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629 4 -0.484700000E-01 0.151996000E+02 0.189613000E+02 0.181629400E+02
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630 4 -0.908216000E-01 0.145883000E+02 0.179694000E+02 0.173936400E+02
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631 4 -0.611476000E-01 0.168825000E+02 0.190451000E+02 0.180677400E+02
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632 4 -0.117168000E+00 0.129150000E+02 0.204649000E+02 0.173463400E+02
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633 4 -0.122973000E+00 0.150489000E+02 0.218233000E+02 0.171618400E+02
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634 4 -0.135690000E+00 0.146290000E+02 0.202387000E+02 0.172322400E+02
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635 4 -0.603047000E-01 0.164544000E+02 0.216868000E+02 0.179164400E+02
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636 4 -0.637558000E-01 0.130496000E+02 0.228122000E+02 0.181720400E+02
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637 4 -0.129315000E+00 0.150351000E+02 0.239172000E+02 0.172344400E+02
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638 4 -0.459668000E-01 0.145264000E+02 0.228368000E+02 0.179726400E+02
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639 4 -0.508181000E-01 0.165557000E+02 0.241387000E+02 0.179605400E+02
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640 4 -0.112782000E+00 0.171682000E+02 0.482656000E+00 0.172606400E+02
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641 4 -0.565486000E-01 0.195407000E+02 0.190867000E+01 0.178494400E+02
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642 4 -0.147522000E+00 0.186895000E+02 0.895245000E+00 0.171835400E+02
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643 4 -0.717212000E-01 0.210408000E+02 0.186389000E+01 0.177917400E+02
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644 4 -0.129048000E+00 0.174639000E+02 0.300008000E+01 0.171786400E+02
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645 4 -0.653423000E-01 0.195741000E+02 0.414699000E+01 0.175978400E+02
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646 4 -0.114262000E+00 0.188835000E+02 0.301036000E+01 0.172212400E+02
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647 4 -0.675504000E-01 0.209357000E+02 0.408389000E+01 0.175779400E+02
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648 4 -0.123354000E+00 0.173987000E+02 0.526290000E+01 0.171298400E+02
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649 4 -0.836738000E-01 0.195367000E+02 0.665139000E+01 0.173776400E+02
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650 4 -0.109400000E+00 0.188435000E+02 0.531843000E+01 0.172077400E+02
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651 4 -0.122410000E+00 0.210293000E+02 0.669271000E+01 0.171686400E+02
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652 4 -0.113327000E+00 0.172448000E+02 0.818241000E+01 0.173533400E+02
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653 4 -0.123877000E+00 0.193350000E+02 0.952729000E+01 0.173283400E+02
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654 4 -0.107294000E+00 0.188637000E+02 0.795621000E+01 0.173311400E+02
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655 4 -0.791098000E-01 0.208940000E+02 0.945741000E+01 0.177948400E+02
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656 4 -0.532737000E-01 0.173932000E+02 0.105313000E+02 0.182136400E+02
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657 4 -0.125797000E+00 0.192314000E+02 0.115714000E+02 0.172849400E+02
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658 4 -0.430543000E-01 0.188123000E+02 0.105023000E+02 0.182302400E+02
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659 4 -0.711019000E-01 0.209417000E+02 0.116766000E+02 0.177521400E+02
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660 4 -0.130933000E+00 0.171829000E+02 0.128870000E+02 0.172510400E+02
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661 4 -0.479513000E-01 0.194787000E+02 0.142669000E+02 0.181399400E+02
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662 4 -0.129170000E+00 0.188306000E+02 0.130693000E+02 0.172572400E+02
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663 4 -0.556341000E-01 0.211504000E+02 0.142438000E+02 0.180473400E+02
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664 4 -0.113693000E+00 0.174443000E+02 0.153643000E+02 0.172973400E+02
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665 4 -0.107189000E+00 0.194833000E+02 0.166221000E+02 0.174338400E+02
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666 4 -0.106648000E+00 0.188762000E+02 0.152621000E+02 0.173298400E+02
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667 4 -0.989898000E-01 0.210211000E+02 0.166164000E+02 0.174232400E+02
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668 4 -0.115716000E+00 0.174033000E+02 0.178910000E+02 0.172641400E+02
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669 4 -0.508121000E-01 0.194636000E+02 0.189622000E+02 0.181473400E+02
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670 4 -0.957452000E-01 0.188257000E+02 0.179628000E+02 0.173640400E+02
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671 4 -0.595101000E-01 0.211293000E+02 0.190169000E+02 0.180551400E+02
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672 4 -0.113647000E+00 0.171707000E+02 0.204911000E+02 0.173535400E+02
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673 4 -0.135217000E+00 0.192522000E+02 0.218420000E+02 0.170703400E+02
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674 4 -0.133109000E+00 0.188690000E+02 0.202490000E+02 0.172337400E+02
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675 4 -0.654738000E-01 0.207521000E+02 0.217296000E+02 0.178248400E+02
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676 4 -0.628818000E-01 0.173032000E+02 0.228237000E+02 0.181881400E+02
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677 4 -0.130087000E+00 0.192938000E+02 0.239247000E+02 0.172387400E+02
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678 4 -0.433331000E-01 0.187817000E+02 0.228156000E+02 0.179517400E+02
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679 4 -0.609083000E-01 0.208003000E+02 0.241573000E+02 0.179036400E+02
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680 4 -0.130553000E+00 0.257358000E+00 0.520243000E+00 0.172632400E+02
|
|
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|
|
681 1 -0.241615000E+00 0.103127000E+02 0.105349000E+02 0.192692400E+02
|
|
|
|
|
682 3 0.966337000E-01 0.110717000E+02 0.984544000E+01 0.196080400E+02
|
