mirror of https://github.com/lammps/lammps.git
add test for pair style extep
This commit is contained in:
Axel Kohlmeyer
parent
6b84cd1c48
commit
65d9eef707
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@ -0,0 +1,155 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Tue Aug 11 09:00:37 202
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epsilon: 5e-13
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prerequisites: ! |
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pair extep
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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post_commands: ! ""
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input_file: in.manybody
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pair_style: extep
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pair_coeff: ! |
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* * BN.extep B B B B N N N N
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extract: ! ""
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natoms: 64
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init_vdwl: -8.35953889724907
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init_coul: 0
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init_stress: ! |-
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-9.8115086872000575e+01 -1.0128398153031480e+02 -1.0881402935898043e+02 7.9461199572646493e+00 -3.2762787278107325e+01 -1.5641130047291398e+01
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init_forces: ! |2
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1 2.8704246522528534e+00 -2.5158713901236069e+00 -3.1338991761348565e+00
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2 5.4298005053637333e-01 4.7444185957547402e-01 4.9183995636810107e-01
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3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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4 2.5616883699128561e+00 -3.0670822998764011e+00 -3.0884826352786678e+00
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5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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6 -5.4298005053637333e-01 -4.7444185957547402e-01 -4.9183995636810107e-01
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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 8.2694765567825623e-01 7.1011340139400769e-01 8.5751501772639083e-01
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10 2.2545170485085766e+00 1.6847863215171994e+00 1.8565708900567293e+00
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11 -4.5234940269853707e+00 3.9182006350480973e+00 -3.4116479675848894e+00
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12 6.6477152531862824e+00 7.1028944572559709e+00 6.4735353473875401e+00
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13 3.6965463713071136e+00 -4.6283140364421040e+00 2.5541329498584995e+00
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14 1.6320179250288405e+00 -5.1554502462134506e+00 2.4212631244532687e+00
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15 4.8935900575274793e+00 -5.5128922816934178e+00 6.5552331566027036e+00
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16 -1.7285049969758148e+00 -2.8684552795856764e+00 -1.0508353838204133e+01
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17 -4.9192102562104667e+00 -4.2344391776702928e+00 4.0348184908165940e+00
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18 5.3641759964254165e-01 -6.7511578321065513e-01 -6.2954970072283112e-01
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19 9.5816388404941844e-01 9.1922300449767125e-01 1.3001444620872245e+00
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20 6.8001633035507663e+00 -2.1796222286202616e+00 -1.2946419497176596e+00
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21 -5.7159277391001162e-01 7.0900170254617534e-01 5.9983667629456983e-01
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22 7.5500766097307839e+00 -7.3182236336369328e+00 9.1379861332535484e+00
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23 -9.5816388404941844e-01 -9.1922300449767125e-01 -1.3001444620872245e+00
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24 -2.3400167850545603e+00 -2.7207935760600663e+00 -2.8092883527809223e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 -1.0649622327364825e+00 1.2571860171995985e+00 -1.0977816123430015e+00
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28 2.5959096997075695e+00 -1.5765946517415950e+00 -6.5161213930722131e+00
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29 1.0649622327364825e+00 -1.2571860171995985e+00 1.0977816123430015e+00
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30 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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31 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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32 3.5175174267469946e-02 -3.3885919335520168e-02 2.9713024428261334e-02
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33 -4.8935900575274793e+00 5.5128922816934178e+00 -6.5552331566027036e+00
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34 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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35 -4.3251677866006188e-01 4.9796619620156712e-01 -4.4663440753000128e-01
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36 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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37 4.3251677866006188e-01 -4.9796619620156712e-01 4.4663440753000128e-01
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38 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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39 -2.5616883699128561e+00 3.0670822998764011e+00 3.0884826352786678e+00
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40 -4.1630570000242368e+00 4.7701717310517679e+00 3.8285770885897943e+00
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41 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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42 1.7508139448617936e+00 2.1291233814606501e+00 1.9253277895814989e+00
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43 -9.6492210059402872e-01 4.0435872557440771e+00 -1.4177196542923785e+00
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44 -3.8865349735374206e+00 3.4706639246962516e+00 -4.2778340145099989e+00
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45 2.4062545755857512e+00 -2.8013229201486420e+00 2.9645038374798176e+00
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46 4.0396668102814095e+00 3.2303132437225450e+00 -6.2942488324165637e+00
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47 -1.4413324749917233e+00 -1.2422643355954339e+00 -1.5467841831874400e+00
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48 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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49 4.4310348526491303e+00 5.2765582583484907e+00 5.9480999124653522e+00
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50 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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51 4.1630570000242368e+00 -4.7701717310517679e+00 -3.8285770885897943e+00
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52 -7.5500766097307839e+00 7.3182236336369328e+00 -9.1379861332535484e+00
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53 -4.4310348526491303e+00 -5.2765582583484907e+00 -5.9480999124653522e+00
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54 -2.8704246522528534e+00 2.5158713901236069e+00 3.1338991761348565e+00
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55 -4.4601465184962050e+00 4.9004158046803274e+00 4.1039303024985818e+00
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56 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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57 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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58 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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59 -5.7904807551432027e+00 -5.3594366251831946e+00 4.3689210428350647e+00
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60 5.8791675102747618e+00 6.4393494182844400e+00 6.6208407800581917e+00
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61 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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62 1.6194631652095164e+00 -1.8915906665160171e+00 1.5968589798885620e+00
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63 -4.2153728649170885e+00 3.4681853182576141e+00 4.9192624131836515e+00
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64 -5.8791675102747618e+00 -6.4393494182844400e+00 -6.6208407800581917e+00
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run_vdwl: -16.8840416364271
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run_coul: 0
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run_stress: ! |-
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-1.3023969384493245e+02 -1.3580025778156107e+02 -1.4536894208589501e+02 1.0061876221810238e+01 -3.8457172367649790e+01 -3.0279819359183634e+01
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run_forces: ! |2
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1 4.2151301161565744e+00 -3.6390534480677870e+00 -4.5749170420795036e+00
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2 1.4028724319245680e+00 1.2394381665078047e+00 1.2957217065417752e+00
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3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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4 3.5466355806205740e+00 -4.0990589769758170e+00 -4.2668261021806391e+00
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5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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6 -1.4028724319245680e+00 -1.2394381665078047e+00 -1.2957217065417752e+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 1.7911969250499551e+00 1.5135568001275594e+00 1.8554935096932752e+00
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10 2.0533192773920752e+00 1.4903697888444349e+00 1.7191757609118896e+00
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11 -5.6116842933394402e+00 4.8117752702356062e+00 -4.1259525253696001e+00
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12 8.0711947714482761e+00 8.5602620535324299e+00 7.8785923127289550e+00
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13 3.8204873682894860e+00 -6.3253320703631637e+00 2.2704590156763258e+00
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14 3.4799606919465642e+00 -6.4192117933819910e+00 4.4653642624380883e+00
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15 6.5373509230334683e+00 -7.2895694468225010e+00 8.6154194974184222e+00
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16 -2.1885555456604120e+00 -3.4074600593373301e+00 -1.2683943186349305e+01
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17 -5.8826392257878632e+00 -5.1528019941950971e+00 4.8053508736203465e+00
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18 1.6217053491716626e+00 -1.9344396286372252e+00 -1.6888131264256891e+00
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19 2.0493392554028889e+00 1.9514982177673792e+00 2.7878510593492347e+00
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20 8.6784124790497366e+00 -2.5053128030583505e+00 -1.3162684907853857e+00
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21 -1.6217053491716626e+00 1.9344396286372252e+00 1.6888131264256891e+00
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22 7.6636831036306248e+00 -7.3963275970137801e+00 9.2299416767852378e+00
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23 -2.0493392554028889e+00 -1.9514982177673792e+00 -2.7878510593492347e+00
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24 -3.0730337640981511e+00 -3.7401994981968523e+00 -3.8854712013832811e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 -2.0046948454047069e+00 2.3551024906252911e+00 -2.0929842668896361e+00
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28 4.6754639506958284e+00 -3.0460405146329155e+00 -9.2117664527670176e+00
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29 2.0046948454047069e+00 -2.3551024906252911e+00 2.0929842668896361e+00
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30 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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31 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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32 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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33 -6.5373509230334683e+00 7.2895694468225010e+00 -8.6154194974184222e+00
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34 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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35 -6.4443853389258576e-01 7.5130814567331550e-01 -6.5995236481830388e-01
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36 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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37 6.4443853389258576e-01 -7.5130814567331550e-01 6.5995236481830388e-01
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38 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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39 -3.5466355806205740e+00 4.0990589769758170e+00 4.2668261021806391e+00
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40 -6.6173330934528316e+00 7.7485901268776303e+00 6.1667071332991661e+00
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41 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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42 2.6869907969853011e+00 3.1978611366175671e+00 2.8440560107472512e+00
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43 -1.0349244510612601e+00 5.3165624791662962e+00 -1.6434441980918395e+00
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44 -5.5332799693386381e+00 4.9288420045375547e+00 -6.1845400233499790e+00
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45 3.0409089877497220e+00 -3.5877275612389248e+00 3.7505875102201349e+00
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46 5.5606611340878409e+00 4.2750056677139590e+00 -9.0030219276983683e+00
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47 -2.0059845366884623e+00 -1.7288349179273728e+00 -2.1071433121282954e+00
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48 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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49 6.7165455943000545e+00 8.2672242001536667e+00 9.2130977806023040e+00
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50 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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51 6.6173330934528316e+00 -7.7485901268776303e+00 -6.1667071332991661e+00
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52 -7.6636831036306248e+00 7.3963275970137801e+00 -9.2299416767852378e+00
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53 -6.7165455943000545e+00 -8.2672242001536667e+00 -9.2130977806023040e+00
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54 -4.2151301161565744e+00 3.6390534480677870e+00 4.5749170420795036e+00
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55 -5.6053787149515859e+00 6.2455123012552054e+00 5.2017396921686627e+00
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56 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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57 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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58 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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59 -8.2476519310731433e+00 -7.4728668043315274e+00 6.1589659169511144e+00
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60 7.7635109064849708e+00 8.7298107718933409e+00 8.8995529941093068e+00
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61 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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62 1.8498915690341950e+00 -2.1904456930058798e+00 1.7641018344430419e+00
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63 -6.5253555197300255e+00 5.2364862076387979e+00 7.4476646183239730e+00
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64 -7.7635109064849708e+00 -8.7298107718933409e+00 -8.8995529941093068e+00
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...
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