348 lines
17 KiB
Plaintext
348 lines
17 KiB
Plaintext
LAMMPS data file via write_data, version 30 Sep 2013-ICMS, timestep = 16
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88 atoms
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4 atom types
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52 bonds
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2 bond types
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72 angles
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1 angle types
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-4.7107000000000001e+00 4.7107000000000001e+00 xlo xhi
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-1.2622282610000000e+00 1.7580571739000000e+01 ylo yhi
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0.0000000000000000e+00 6.8814000000000002e+00 zlo zhi
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Masses
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1 15.9994
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2 40.0798
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3 30.9738
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4 1.00797
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Pair Coeffs
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1 0.228 2.85978
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2 0.121235 2.81295
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3 0.199998 3.74178
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4 0 0
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Bond Coeffs
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1 245.2 1.61
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2 493.848 0.96
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Angle Coeffs
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1 110 109.5
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Atoms
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1 1 1 -5.8670000000000000e-01 -1.6619660254413171e+00 8.0613138523125372e+00 1.7873762141594283e+00 0 0 0
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2 1 1 -5.8770000000000000e-01 1.4811815425853407e+00 5.4605666698673039e+00 5.2125223602134758e+00 0 0 0
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4 1 1 -5.6920000000000004e-01 9.9112268535714076e-01 7.9021533324983775e+00 1.6651615350979496e+00 0 0 0
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5 1 1 -5.6779999999999997e-01 2.0796894142398306e+00 5.0819966066370714e+00 1.6620820718904221e+00 0 0 0
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7 1 1 -5.9260000000000002e-01 -4.2385027885154469e-01 6.1076654370788077e+00 4.8086884473381686e-01 0 0 0
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8 1 1 -5.9750000000000003e-01 4.3333376722968495e+00 4.7091279402881367e+00 4.9353223242973410e-01 0 0 0
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9 1 1 -5.9260000000000002e-01 -3.1256963763629915e+00 6.7214565199573428e+00 3.9338541334455721e+00 0 0 0
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10 1 1 -5.8499999999999996e-01 -2.4513104692196072e-01 6.1698555806251045e+00 3.0611160084699893e+00 0 0 0
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11 1 1 -5.7609999999999995e-01 4.2181949773641465e+00 4.7831658252765301e+00 3.0401454224660709e+00 0 0 0
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12 1 1 -5.8640000000000003e-01 -3.1909017667620079e+00 6.9341164704350353e+00 6.4950259467696068e+00 0 0 0
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15 1 2 1.2171000000000001e+00 -2.1701179861854349e-02 4.0565486563419686e+00 1.7510339178664873e+00 0 0 0
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17 1 2 1.2164999999999999e+00 -1.1688495355514483e+00 6.0351681022835155e+00 5.1696528523931393e+00 0 0 0
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18 1 3 4.7949999999999998e-01 -3.7212140253641623e-01 7.1081423915427209e+00 1.7459050101778215e+00 0 0 0
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19 1 3 4.8099999999999998e-01 3.4219514786137899e+00 4.2172754360003841e+00 1.7421915059442101e+00 0 0 0
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20 1 3 4.7880000000000000e-01 -4.0245477288393250e+00 7.3195399122757934e+00 5.1484654127312162e+00 0 0 0
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21 1 1 -8.6529999999999996e-01 -2.3402963507380519e+00 3.9933291637734318e+00 2.0705809970404241e+00 1 0 0
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22 1 4 2.6569999999999999e-01 -2.3681042192813839e+00 4.0533819258521566e+00 3.0508413308000546e+00 1 0 0
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23 1 1 -5.8670000000000000e-01 -3.0856398058072032e+00 8.5002090628564522e-02 5.2421560025097493e+00 1 0 0
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24 1 1 -5.8770000000000000e-01 3.2002441233343148e+00 2.5938298318548965e+00 1.7759156184908536e+00 0 0 0
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26 1 1 -5.6920000000000004e-01 3.7450902603861840e+00 2.0622933943177679e-01 5.1323183915406352e+00 0 0 0
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27 1 1 -5.6779999999999997e-01 2.6159613383074318e+00 2.9784359222060739e+00 5.0995432417592506e+00 0 0 0
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28 1 1 -5.6889999999999996e-01 -7.2551156204397105e-01 -8.0525095360981791e-01 1.6212492438609345e+00 1 0 0
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29 1 1 -5.9260000000000002e-01 -4.2823335881494620e+00 2.0187077919405922e+00 3.9381662649972249e+00 1 0 0
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30 1 1 -5.9750000000000003e-01 3.1582651143972190e-01 3.3679946891560850e+00 3.9320111554279977e+00 0 0 0
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31 1 1 -5.9260000000000002e-01 -1.4413564275314534e+00 1.4588440645067258e+00 5.3149704386675667e-01 1 0 0
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32 1 1 -5.8499999999999996e-01 -4.4197894146349954e+00 1.9505741208421887e+00 6.4942123725734291e+00 1 0 0
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33 1 1 -5.7609999999999995e-01 4.4690781404106777e-01 3.2774507573081566e+00 6.5024356450477478e+00 0 0 0
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34 1 1 -5.8640000000000003e-01 -1.4349079766138693e+00 1.2824793179980019e+00 2.9808878203761076e+00 1 0 0
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37 1 2 1.2171000000000001e+00 4.6904103211446140e+00 4.2572612327744928e+00 5.1892198070628002e+00 0 0 0
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39 1 2 1.2164999999999999e+00 -3.4062473523227217e+00 1.9045377488569610e+00 1.7359820462231867e+00 1 0 0
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40 1 3 4.7949999999999998e-01 -4.3466446789614119e+00 1.0432474485325323e+00 5.1984054653217404e+00 1 0 0
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41 1 3 4.8099999999999998e-01 1.2460007956207433e+00 3.8338373459000881e+00 5.1868319526874647e+00 0 0 0
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42 1 3 4.7880000000000000e-01 -6.0584933659414719e-01 8.2582440312957062e-01 1.7017420103625329e+00 1 0 0
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43 1 1 -8.6529999999999996e-01 -2.3524426776825536e+00 3.9826137711691603e+00 5.5196977581843951e+00 0 0 0
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44 1 4 2.6569999999999999e-01 -2.3524133667996954e+00 4.0427923833709443e+00 6.4987506301053655e+00 0 0 0
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47 1 1 -5.8799999999999997e-01 3.9139377040367895e+00 6.7185533151664876e+00 5.1643775401774050e+00 -1 0 0
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50 1 1 -5.6889999999999996e-01 3.9919999130356678e+00 7.4127392670891386e+00 1.8086236809033112e+00 0 0 0
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57 1 2 1.2548999999999999e+00 2.4022585470262410e+00 6.8597379100829894e+00 8.7402693504072815e-03 0 0 1
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58 1 2 1.2543000000000000e+00 2.3016844443555309e+00 6.7536548868201125e+00 3.4292285717146305e+00 0 0 0
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60 1 2 1.2161000000000000e+00 -3.4066598586795305e+00 6.0914478034096922e+00 1.7529704216614415e+00 1 0 0
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69 1 1 -5.8799999999999997e-01 8.2552457823054959e-01 1.3574844455191049e+00 1.7365463718219041e+00 1 0 0
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79 1 2 1.2548999999999999e+00 2.2916383558663096e+00 1.1490682788940800e+00 3.4186135682369936e+00 0 0 0
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80 1 2 1.2543000000000000e+00 2.3898608698918684e+00 1.2334742061760955e+00 6.8675826161229070e+00 0 0 -1
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82 1 2 1.2161000000000000e+00 -1.4229977666431175e+00 1.8481027042587039e+00 5.1924168804782269e+00 0 0 0
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3 1 1 -5.8799999999999997e-01 -3.9139377041101375e+00 9.5997901627180067e+00 1.7170224598332142e+00 1 0 0
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6 1 1 -5.6889999999999996e-01 -3.9919999131983235e+00 8.9056042103535695e+00 5.0727763191973336e+00 0 0 0
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13 1 2 1.2548999999999999e+00 -2.4022585469919990e+00 9.4586055681454297e+00 6.8726597307247559e+00 0 0 -1
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14 1 2 1.2543000000000000e+00 -2.3016844443189486e+00 9.5646885914602162e+00 3.4521714282064684e+00 0 0 0
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16 1 2 1.2161000000000000e+00 3.4066598588624539e+00 1.0226895674988416e+01 5.1284295784453526e+00 -1 0 0
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25 1 1 -5.8799999999999997e-01 -8.2552457804593582e-01 1.4960859033457965e+01 5.1448536281885069e+00 -1 0 0
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35 1 2 1.2548999999999999e+00 -2.2916383557267235e+00 1.5169275199505275e+01 3.4627864317700396e+00 0 0 0
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36 1 2 1.2543000000000000e+00 -2.3898608697097874e+00 1.5084869272066374e+01 1.3817383690298612e-02 0 0 1
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38 1 2 1.2161000000000000e+00 1.4229977667243519e+00 1.4470240773861237e+01 1.6889831195144644e+00 0 0 0
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45 1 1 -5.8670000000000000e-01 1.6619660250161916e+00 8.2570296265881051e+00 5.0940237858964856e+00 0 0 0
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46 1 1 -5.8770000000000000e-01 -1.4811815427796617e+00 1.0857776808165314e+01 1.6688776397984573e+00 0 0 0
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48 1 1 -5.6920000000000004e-01 -9.9112268505205814e-01 8.4161901457594084e+00 5.2162384648622631e+00 0 0 0
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49 1 1 -5.6779999999999997e-01 -2.0796894140638682e+00 1.1236346871297524e+01 5.2193179281610158e+00 0 0 0
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51 1 1 -5.9260000000000002e-01 4.2385027882015908e-01 1.0210678040891061e+01 6.4005311551575703e+00 0 0 0
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52 1 1 -5.9750000000000003e-01 -4.3333376725839319e+00 1.1609215538192046e+01 6.3878677677166484e+00 0 0 0
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53 1 1 -5.9260000000000002e-01 3.1256963765018888e+00 9.5968869579963823e+00 2.9475458664773448e+00 0 0 0
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54 1 1 -5.8499999999999996e-01 2.4513104691036161e-01 1.0148487897417727e+01 3.8202839916152103e+00 0 0 0
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55 1 1 -5.7609999999999995e-01 -4.2181949775034235e+00 1.1535177652752722e+01 3.8412545773668687e+00 0 0 0
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56 1 1 -5.8640000000000003e-01 3.1909017668183259e+00 9.3842270074825578e+00 3.8637405326406138e-01 0 0 0
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59 1 2 1.2171000000000001e+00 2.1701179952454339e-02 1.2261794821865701e+01 5.1303660820985240e+00 0 0 0
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61 1 2 1.2164999999999999e+00 1.1688495356099855e+00 1.0283175375774409e+01 1.7117471475727739e+00 0 0 0
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62 1 3 4.7949999999999998e-01 3.7212140273483368e-01 9.2102010860818737e+00 5.1354949897961157e+00 0 0 0
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63 1 3 4.8099999999999998e-01 -3.4219514788624363e+00 1.2101068043061483e+01 5.1392084941967111e+00 0 0 0
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64 1 3 4.7880000000000000e-01 4.0245477287365876e+00 8.9988035676225095e+00 1.7329345872893140e+00 0 0 0
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65 1 1 -8.6529999999999996e-01 2.3402963506551409e+00 1.2325014314949922e+01 4.8108190029697138e+00 -1 0 0
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66 1 4 2.6569999999999999e-01 2.3681042193531927e+00 1.2264961552245151e+01 3.8305586692554128e+00 -1 0 0
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67 1 1 -5.8670000000000000e-01 3.0856398056960770e+00 1.6233341388271281e+01 1.6392439973546116e+00 -1 0 0
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68 1 1 -5.8770000000000000e-01 -3.2002441231894005e+00 1.3724513646761944e+01 5.1054843813473747e+00 0 0 0
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70 1 1 -5.6920000000000004e-01 -3.7450902601708007e+00 1.6112114139064523e+01 1.7490816083322638e+00 0 0 0
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71 1 1 -5.6779999999999997e-01 -2.6159613385566849e+00 1.3339907556530671e+01 1.7818567582599956e+00 0 0 0
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72 1 1 -5.6889999999999996e-01 7.2551156200425593e-01 1.7123594432992487e+01 5.2601507561605612e+00 -1 0 0
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73 1 1 -5.9260000000000002e-01 4.2823335880026505e+00 1.4299635686932691e+01 2.9432337347590294e+00 -1 0 0
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74 1 1 -5.9750000000000003e-01 -3.1582651127794975e-01 1.2950348789025306e+01 2.9493888446997594e+00 0 0 0
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75 1 1 -5.9260000000000002e-01 1.4413564274009454e+00 1.4859499414556936e+01 6.3499029559551827e+00 -1 0 0
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76 1 1 -5.8499999999999996e-01 4.4197894144161882e+00 1.4367769357591614e+01 3.8718762742538909e-01 -1 0 0
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77 1 1 -5.7609999999999995e-01 -4.4690781391582368e-01 1.3040892720924699e+01 3.7896435483630836e-01 0 0 0
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78 1 1 -5.8640000000000003e-01 1.4349079765227561e+00 1.5035864161037326e+01 3.9005121797947178e+00 -1 0 0
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81 1 2 1.2171000000000001e+00 -4.6904103211689092e+00 1.2061082245638802e+01 1.6921801928358426e+00 0 0 0
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83 1 2 1.2164999999999999e+00 3.4062473521654608e+00 1.4413805729933257e+01 5.1454179538670548e+00 -1 0 0
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84 1 3 4.7949999999999998e-01 4.3466446790104305e+00 1.5275096029081777e+01 1.6829945350099693e+00 -1 0 0
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85 1 3 4.8099999999999998e-01 -1.2460007952877497e+00 1.2484506131867143e+01 1.6945680473010614e+00 0 0 0
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86 1 3 4.7880000000000000e-01 6.0584933653353157e-01 1.5492519074137352e+01 5.1796579897248307e+00 -1 0 0
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87 1 1 -8.6529999999999996e-01 2.3524426776530132e+00 1.2335729707015494e+01 1.3617022418752929e+00 0 0 0
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88 1 4 2.6569999999999999e-01 2.3524133668516174e+00 1.2275551095476734e+01 3.8264936990102633e-01 0 0 0
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Velocities
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1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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87 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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88 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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Bonds
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|
|
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1 1 1 18
|
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2 1 2 41
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3 1 4 18
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4 1 5 19
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5 1 7 18
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6 1 8 19
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|
7 1 9 20
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8 1 10 18
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9 1 11 19
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10 1 12 20
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11 2 21 22
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12 1 23 40
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13 1 24 19
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14 1 26 40
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15 1 27 41
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16 1 28 42
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17 1 29 40
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18 1 30 41
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19 1 31 42
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20 1 32 40
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21 1 33 41
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22 1 34 42
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23 2 43 44
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24 1 47 20
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25 1 50 64
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26 1 69 42
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27 1 3 64
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28 1 6 20
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29 1 25 86
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30 1 45 62
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31 1 46 85
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32 1 48 62
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33 1 49 63
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34 1 51 62
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35 1 52 63
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36 1 53 64
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37 1 54 62
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38 1 55 63
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39 1 56 64
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40 2 65 66
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41 1 67 84
|
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42 1 68 63
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43 1 70 84
|
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44 1 71 85
|
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45 1 72 86
|
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46 1 73 84
|
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47 1 74 85
|
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48 1 75 86
|
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49 1 76 84
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50 1 77 85
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51 1 78 86
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52 2 87 88
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Angles
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1 1 4 18 7
|
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2 1 4 18 1
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3 1 4 18 10
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4 1 7 18 1
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5 1 7 18 10
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6 1 1 18 10
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7 1 8 19 24
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8 1 8 19 5
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9 1 8 19 11
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10 1 24 19 5
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11 1 24 19 11
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12 1 5 19 11
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13 1 12 20 47
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14 1 12 20 6
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15 1 12 20 9
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16 1 47 20 6
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17 1 47 20 9
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18 1 6 20 9
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19 1 26 40 29
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20 1 26 40 23
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21 1 26 40 32
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22 1 29 40 23
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23 1 29 40 32
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24 1 23 40 32
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25 1 30 41 2
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26 1 30 41 27
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27 1 30 41 33
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28 1 2 41 27
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29 1 2 41 33
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30 1 27 41 33
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31 1 34 42 69
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32 1 34 42 28
|
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33 1 34 42 31
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34 1 69 42 28
|
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35 1 69 42 31
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36 1 28 42 31
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37 1 48 62 51
|
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38 1 48 62 45
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39 1 48 62 54
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40 1 51 62 45
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41 1 51 62 54
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42 1 45 62 54
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43 1 52 63 68
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44 1 52 63 49
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45 1 52 63 55
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46 1 68 63 49
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47 1 68 63 55
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48 1 49 63 55
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49 1 56 64 3
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50 1 56 64 50
|
|
51 1 56 64 53
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52 1 3 64 50
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53 1 3 64 53
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54 1 50 64 53
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55 1 70 84 73
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56 1 70 84 67
|
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57 1 70 84 76
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58 1 73 84 67
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59 1 73 84 76
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60 1 67 84 76
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61 1 74 85 46
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62 1 74 85 71
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63 1 74 85 77
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64 1 46 85 71
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65 1 46 85 77
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66 1 71 85 77
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67 1 78 86 25
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68 1 78 86 72
|
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69 1 78 86 75
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70 1 25 86 72
|
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71 1 25 86 75
|
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72 1 72 86 75
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