348 lines
17 KiB
Plaintext
348 lines
17 KiB
Plaintext
LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 6
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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 # lj/cut/coul/cut
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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 # harmonic
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1 245.2 1.61
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2 493.848 0.96
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Angle Coeffs # harmonic
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1 110 109.5
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Atoms # full
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1 1 1 -5.8670000000000000e-01 -1.6009963968148657e+00 7.9926958566998536e+00 1.7832402980178659e+00 0 0 0
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2 1 1 -5.8770000000000000e-01 1.4490048216326876e+00 5.3425608392196766e+00 5.2202743490390162e+00 0 0 0
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4 1 1 -5.6920000000000004e-01 9.5395069636571972e-01 7.8841579481817252e+00 1.6673790243563227e+00 0 0 0
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5 1 1 -5.6779999999999997e-01 2.1276323301973568e+00 5.0553064241534171e+00 1.6649967380559301e+00 0 0 0
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7 1 1 -5.9260000000000002e-01 -4.3482190073229654e-01 6.1344597936997474e+00 5.1153191892117189e-01 0 0 0
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8 1 1 -5.9750000000000003e-01 4.3128311556761805e+00 4.6919173886622021e+00 5.4048356821428101e-01 0 0 0
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9 1 1 -5.9260000000000002e-01 -3.1672828475910539e+00 6.7353451051240576e+00 3.9862528733983997e+00 0 0 0
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10 1 1 -5.8499999999999996e-01 -2.5878591506303666e-01 6.2041204119141833e+00 3.0243718990285524e+00 0 0 0
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11 1 1 -5.7609999999999995e-01 4.2022162200571929e+00 4.7594956837038769e+00 2.9875029443014101e+00 0 0 0
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12 1 1 -5.8640000000000003e-01 -3.2154264961977486e+00 6.9397447242150694e+00 6.4617978901431830e+00 0 0 0
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15 1 2 1.2171000000000001e+00 -2.6319994887708437e-02 4.0486964595063810e+00 1.7478437362676265e+00 0 0 0
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17 1 2 1.2164999999999999e+00 -1.1689887253129350e+00 6.0233125032525159e+00 5.1771168980494089e+00 0 0 0
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18 1 3 4.7949999999999998e-01 -3.6647052899493299e-01 7.1192540120262695e+00 1.7489885755501990e+00 0 0 0
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19 1 3 4.8099999999999998e-01 3.4054441895394389e+00 4.2133379086996818e+00 1.7337054217081109e+00 0 0 0
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20 1 3 4.7880000000000000e-01 -4.0324815099323832e+00 7.3330649900045470e+00 5.1566466470690839e+00 0 0 0
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21 1 1 -8.6529999999999996e-01 -2.3430622220899648e+00 4.0136612882019911e+00 2.0524893537821325e+00 1 0 0
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22 1 4 2.6569999999999999e-01 -2.3685483213752256e+00 4.0502781458179546e+00 3.0606495124877262e+00 1 0 0
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23 1 1 -5.8670000000000000e-01 -3.0810114712162329e+00 8.8381383208070666e-02 5.2402279806985410e+00 1 0 0
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24 1 1 -5.8770000000000000e-01 3.2253324126335694e+00 2.7125282243592745e+00 1.7757982030864041e+00 0 0 0
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26 1 1 -5.6920000000000004e-01 3.7184647773757602e+00 2.4392650159812787e-01 5.1196215670255150e+00 0 0 0
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27 1 1 -5.6779999999999997e-01 2.5641979860712065e+00 3.0238361634793516e+00 5.1032461082819403e+00 0 0 0
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28 1 1 -5.6889999999999996e-01 -7.2267335325067616e-01 -8.0201237100070721e-01 1.6180731254231857e+00 1 0 0
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29 1 1 -5.9260000000000002e-01 -4.2716494627387265e+00 2.0119959044672320e+00 3.9621175979448857e+00 1 0 0
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30 1 1 -5.9750000000000003e-01 3.4843604096462422e-01 3.3931541524947497e+00 3.9769687657329453e+00 0 0 0
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31 1 1 -5.9260000000000002e-01 -1.4197711848604291e+00 1.4550654360741460e+00 5.4952661972646466e-01 1 0 0
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32 1 1 -5.8499999999999996e-01 -4.4131901880503754e+00 1.9555363082586561e+00 6.4671630296097300e+00 1 0 0
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33 1 1 -5.7609999999999995e-01 4.7548239698513828e-01 3.3140040963692181e+00 6.4589391979751474e+00 0 0 0
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34 1 1 -5.8640000000000003e-01 -1.4187869526998993e+00 1.2853685122177392e+00 2.9806459944105255e+00 1 0 0
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37 1 2 1.2171000000000001e+00 -4.6984613043542556e+00 4.2022784219626423e+00 5.1908436893624508e+00 1 0 0
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39 1 2 1.2164999999999999e+00 -3.4221316282872012e+00 1.8984911998062315e+00 1.7399710370470638e+00 1 0 0
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40 1 3 4.7949999999999998e-01 -4.3671626252388895e+00 1.0377002702422311e+00 5.1904297435659563e+00 1 0 0
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41 1 3 4.8099999999999998e-01 1.2571628295753698e+00 3.8359186382939177e+00 5.1794377394110160e+00 0 0 0
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42 1 3 4.7880000000000000e-01 -6.0685750450476350e-01 8.3033425740670253e-01 1.7139309599395087e+00 1 0 0
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43 1 1 -8.6529999999999996e-01 -2.3682187351414652e+00 4.0076296928704203e+00 5.4888552946056821e+00 0 0 0
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44 1 4 2.6569999999999999e-01 -2.3531259847748034e+00 4.0428765827904654e+00 6.5249179734324905e+00 0 0 0
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47 1 1 -5.8799999999999997e-01 4.0197997753035883e+00 6.7335729894833820e+00 5.1550135156824171e+00 -1 0 0
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50 1 1 -5.6889999999999996e-01 3.9897234267159081e+00 7.4596780809977199e+00 1.8126936523586474e+00 0 0 0
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57 1 2 1.2548999999999999e+00 2.3853161188254246e+00 6.8565920604815274e+00 6.3083957813490521e-02 0 0 1
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58 1 2 1.2543000000000000e+00 2.3061898289449458e+00 6.7481905714100456e+00 3.3745681180334008e+00 0 0 0
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60 1 2 1.2161000000000000e+00 -3.4217019847853876e+00 6.0700490313350608e+00 1.7296090063072767e+00 1 0 0
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69 1 1 -5.8799999999999997e-01 7.4450694906721537e-01 1.3427982433503185e+00 1.7138208796812169e+00 1 0 0
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79 1 2 1.2548999999999999e+00 2.3427038485741369e+00 1.1438234191845447e+00 3.4937259724247269e+00 0 0 0
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80 1 2 1.2543000000000000e+00 2.4043106217638850e+00 1.2390459707885930e+00 6.8349184279820303e+00 0 0 -1
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82 1 2 1.2161000000000000e+00 -1.4080268237835485e+00 1.8628764981730890e+00 5.1699586321351463e+00 0 0 0
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3 1 1 -5.8799999999999997e-01 -4.0197997757837136e+00 9.5847704881801814e+00 1.7263864843250858e+00 1 0 0
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6 1 1 -5.6889999999999996e-01 -3.9897234267613872e+00 8.8586653958908705e+00 5.0687063477510090e+00 0 0 0
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13 1 2 1.2548999999999999e+00 -2.3853161188052270e+00 9.4617514176867079e+00 6.8183160420644331e+00 0 0 -1
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14 1 2 1.2543000000000000e+00 -2.3061898289806142e+00 9.5701529068392190e+00 3.5068318820914142e+00 0 0 0
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16 1 2 1.2161000000000000e+00 3.4217019847770667e+00 1.0248294447217155e+01 5.1517909937444379e+00 -1 0 0
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25 1 1 -5.8799999999999997e-01 -7.4450694862708233e-01 1.4975545235934721e+01 5.1675791203731398e+00 -1 0 0
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35 1 2 1.2548999999999999e+00 -2.3427038484906157e+00 1.5174520059247092e+01 3.3876740274427157e+00 0 0 0
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36 1 2 1.2543000000000000e+00 -2.4043106216696777e+00 1.5079297507495234e+01 4.6481572011225047e-02 0 0 1
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38 1 2 1.2161000000000000e+00 1.4080268238646119e+00 1.4455466979958835e+01 1.7114413679339930e+00 0 0 0
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45 1 1 -5.8670000000000000e-01 1.6009963966468048e+00 8.3256476217848583e+00 5.0981597019855496e+00 0 0 0
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46 1 1 -5.8770000000000000e-01 -1.4490048217397600e+00 1.0975782639350030e+01 1.6611256509692087e+00 0 0 0
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48 1 1 -5.6920000000000004e-01 -9.5395069652188524e-01 8.4341855298610184e+00 5.2140209756509694e+00 0 0 0
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49 1 1 -5.6779999999999997e-01 -2.1276323300383777e+00 1.1263037053885560e+01 5.2164032620424940e+00 0 0 0
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51 1 1 -5.9260000000000002e-01 4.3482190055800790e-01 1.0183883684642804e+01 6.3698680812730046e+00 0 0 0
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52 1 1 -5.9750000000000003e-01 -4.3128311557397208e+00 1.1626426089857098e+01 6.3409164316571376e+00 0 0 0
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53 1 1 -5.9260000000000002e-01 3.1672828477252235e+00 9.5829983726689232e+00 2.8951471263155311e+00 0 0 0
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54 1 1 -5.8499999999999996e-01 2.5878591491221259e-01 1.0114223066440529e+01 3.8570281007638125e+00 0 0 0
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55 1 1 -5.7609999999999995e-01 -4.2022162200886601e+00 1.1558847794466709e+01 3.8938970556328520e+00 0 0 0
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56 1 1 -5.8640000000000003e-01 3.2154264962688015e+00 9.3785987535848943e+00 4.1960211012227405e-01 0 0 0
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59 1 2 1.2171000000000001e+00 2.6319994943849866e-02 1.2269647018613611e+01 5.1335562637351790e+00 0 0 0
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61 1 2 1.2164999999999999e+00 1.1689887253503966e+00 1.0295030974855598e+01 1.7042831019141502e+00 0 0 0
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62 1 3 4.7949999999999998e-01 3.6647052970263538e-01 9.1990894654502462e+00 5.1324114244114929e+00 0 0 0
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63 1 3 4.8099999999999998e-01 -3.4054441898764418e+00 1.2105005570921456e+01 5.1476945783892232e+00 0 0 0
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64 1 3 4.7880000000000000e-01 4.0324815101749234e+00 8.9852784908608605e+00 1.7247533529335379e+00 0 0 0
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65 1 1 -8.6529999999999996e-01 2.3430622221296202e+00 1.2304682190411871e+01 4.8289106461868601e+00 -1 0 0
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66 1 4 2.6569999999999999e-01 2.3685483214430820e+00 1.2268065332271814e+01 3.8207504876264133e+00 -1 0 0
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67 1 1 -5.8670000000000000e-01 3.0810114708669518e+00 1.6229962095885025e+01 1.6411720191253083e+00 -1 0 0
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68 1 1 -5.8770000000000000e-01 -3.2253324126649208e+00 1.3605815253459802e+01 5.1056017967503182e+00 0 0 0
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70 1 1 -5.6920000000000004e-01 -3.7184647772898884e+00 1.6074416976912090e+01 1.7617784327944035e+00 0 0 0
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71 1 1 -5.6779999999999997e-01 -2.5641979861826822e+00 1.3294507315093968e+01 1.7781538917382416e+00 0 0 0
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72 1 1 -5.6889999999999996e-01 7.2267335326240079e-01 1.7120355851139099e+01 5.2633268746586008e+00 -1 0 0
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73 1 1 -5.9260000000000002e-01 4.2716494625351586e+00 1.4306347574577238e+01 2.9192824016441197e+00 -1 0 0
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74 1 1 -5.9750000000000003e-01 -3.4843604096693337e-01 1.2925189325639563e+01 2.9044312341734440e+00 0 0 0
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75 1 1 -5.9260000000000002e-01 1.4197711846282510e+00 1.4863278043295866e+01 6.3318733800064742e+00 -1 0 0
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76 1 1 -5.8499999999999996e-01 4.4131901877610984e+00 1.4362807170343611e+01 4.1423697056001990e-01 -1 0 0
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77 1 1 -5.7609999999999995e-01 -4.7548239697964656e-01 1.3004339381787650e+01 4.2246080209782239e-01 0 0 0
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78 1 1 -5.8640000000000003e-01 1.4187869524993164e+00 1.5032974967085236e+01 3.9007540058977486e+00 -1 0 0
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81 1 2 1.2171000000000001e+00 4.6984613043349679e+00 1.2116065056545231e+01 1.6905563107435200e+00 -1 0 0
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83 1 2 1.2164999999999999e+00 3.4221316281499918e+00 1.4419852278992922e+01 5.1414289629887593e+00 -1 0 0
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84 1 3 4.7949999999999998e-01 4.3671626258501792e+00 1.5280643206731343e+01 1.6909702568551384e+00 -1 0 0
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85 1 3 4.8099999999999998e-01 -1.2571628291435837e+00 1.2482424839326233e+01 1.7019622605662712e+00 0 0 0
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86 1 3 4.7880000000000000e-01 6.0685750446018849e-01 1.5488009218275650e+01 5.1674690399542902e+00 -1 0 0
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87 1 1 -8.6529999999999996e-01 2.3682187350927260e+00 1.2310713785266577e+01 1.3925447054427895e+00 0 0 0
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88 1 4 2.6569999999999999e-01 2.3531259848218058e+00 1.2275466896079120e+01 3.5648202656736439e-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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88 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
|
|
Bonds
|
|
|
|
1 1 1 18
|
|
2 1 2 41
|
|
3 1 4 18
|
|
4 1 5 19
|
|
5 1 7 18
|
|
6 1 8 19
|
|
7 1 9 20
|
|
8 1 10 18
|
|
9 1 11 19
|
|
10 1 12 20
|
|
11 2 21 22
|
|
12 1 23 40
|
|
13 1 24 19
|
|
14 1 26 40
|
|
15 1 27 41
|
|
16 1 28 42
|
|
17 1 29 40
|
|
18 1 30 41
|
|
19 1 31 42
|
|
20 1 32 40
|
|
21 1 33 41
|
|
22 1 34 42
|
|
23 2 43 44
|
|
24 1 47 20
|
|
25 1 50 64
|
|
26 1 69 42
|
|
27 1 3 64
|
|
28 1 6 20
|
|
29 1 25 86
|
|
30 1 45 62
|
|
31 1 46 85
|
|
32 1 48 62
|
|
33 1 49 63
|
|
34 1 51 62
|
|
35 1 52 63
|
|
36 1 53 64
|
|
37 1 54 62
|
|
38 1 55 63
|
|
39 1 56 64
|
|
40 2 65 66
|
|
41 1 67 84
|
|
42 1 68 63
|
|
43 1 70 84
|
|
44 1 71 85
|
|
45 1 72 86
|
|
46 1 73 84
|
|
47 1 74 85
|
|
48 1 75 86
|
|
49 1 76 84
|
|
50 1 77 85
|
|
51 1 78 86
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|
52 2 87 88
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|
|
|
Angles
|
|
|
|
1 1 4 18 7
|
|
2 1 4 18 1
|
|
3 1 4 18 10
|
|
4 1 7 18 1
|
|
5 1 7 18 10
|
|
6 1 1 18 10
|
|
7 1 8 19 24
|
|
8 1 8 19 5
|
|
9 1 8 19 11
|
|
10 1 24 19 5
|
|
11 1 24 19 11
|
|
12 1 5 19 11
|
|
13 1 12 20 47
|
|
14 1 12 20 6
|
|
15 1 12 20 9
|
|
16 1 47 20 6
|
|
17 1 47 20 9
|
|
18 1 6 20 9
|
|
19 1 26 40 29
|
|
20 1 26 40 23
|
|
21 1 26 40 32
|
|
22 1 29 40 23
|
|
23 1 29 40 32
|
|
24 1 23 40 32
|
|
25 1 30 41 2
|
|
26 1 30 41 27
|
|
27 1 30 41 33
|
|
28 1 2 41 27
|
|
29 1 2 41 33
|
|
30 1 27 41 33
|
|
31 1 34 42 69
|
|
32 1 34 42 28
|
|
33 1 34 42 31
|
|
34 1 69 42 28
|
|
35 1 69 42 31
|
|
36 1 28 42 31
|
|
37 1 48 62 51
|
|
38 1 48 62 45
|
|
39 1 48 62 54
|
|
40 1 51 62 45
|
|
41 1 51 62 54
|
|
42 1 45 62 54
|
|
43 1 52 63 68
|
|
44 1 52 63 49
|
|
45 1 52 63 55
|
|
46 1 68 63 49
|
|
47 1 68 63 55
|
|
48 1 49 63 55
|
|
49 1 56 64 3
|
|
50 1 56 64 50
|
|
51 1 56 64 53
|
|
52 1 3 64 50
|
|
53 1 3 64 53
|
|
54 1 50 64 53
|
|
55 1 70 84 73
|
|
56 1 70 84 67
|
|
57 1 70 84 76
|
|
58 1 73 84 67
|
|
59 1 73 84 76
|
|
60 1 67 84 76
|
|
61 1 74 85 46
|
|
62 1 74 85 71
|
|
63 1 74 85 77
|
|
64 1 46 85 71
|
|
65 1 46 85 77
|
|
66 1 71 85 77
|
|
67 1 78 86 25
|
|
68 1 78 86 72
|
|
69 1 78 86 75
|
|
70 1 25 86 72
|
|
71 1 25 86 75
|
|
72 1 72 86 75
|