178 lines
11 KiB
YAML
178 lines
11 KiB
YAML
---
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lammps_version: 30 Jul 2021
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tags: slow, unstable
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date_generated: Mon Aug 23 20:32:03 2021
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epsilon: 2e-10
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skip_tests:
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prerequisites: ! |
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pair reaxff
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fix qeq/reaxff
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pre_commands: ! |
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echo screen
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variable newton_pair delete
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variable newton_pair index on
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atom_modify map array
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units real
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atom_style charge
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lattice diamond 3.77
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region box block 0 2 0 2 0 2
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create_box 3 box
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create_atoms 1 box
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displace_atoms all random 0.1 0.1 0.1 623426
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mass 1 1.0
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mass 2 12.0
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mass 3 16.0
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set type 1 type/fraction 2 0.5 998877
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set type 2 type/fraction 3 0.5 887766
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set type 1 charge 0.00
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set type 2 charge 0.01
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set type 3 charge -0.01
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velocity all create 100 4534624 loop geom
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post_commands: ! |
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fix qeq all qeq/reaxff 1 0.0 8.0 1.0e-20 reaxff
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input_file: in.empty
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pair_style: reaxff NULL checkqeq yes
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pair_coeff: ! |
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* * ffield.reax.mattsson H C O
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extract: ! ""
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natoms: 64
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init_vdwl: -3296.3503506624793
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init_coul: -327.06551252279405
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init_stress: ! |-
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-1.0522112314759529e+03 -1.2629480788292253e+03 -8.6765541430727546e+02 -2.5149818635822436e+02 2.0624598409299585e+02 -6.4309968343216588e+02
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init_forces: ! |2
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1 -8.8484559491557576e+01 -2.5824737864578474e+01 1.0916228789487663e+02
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2 -1.1227736122976231e+02 -1.8092349731667568e+02 -2.2420586526896210e+02
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3 -1.7210817575849001e+02 1.8292439782308699e+02 1.3552618819720600e+01
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4 3.2997500231086512e+01 -5.1076027616186423e+01 9.0475628837094987e+01
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5 1.8144778146274754e+02 1.6797701000586258e+01 -8.1725507301126484e+01
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6 1.3634094180728138e+02 -3.0056789474000107e+02 2.9661495129806241e+01
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7 -5.3287158661291443e+01 -1.2872927610192636e+02 -1.6347871108897522e+02
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8 -1.5334883257588731e+02 4.0171483324130968e+01 1.5317461163041025e+02
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9 1.8364155867633905e+01 8.1986572088188041e+01 2.8272397798080572e+01
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10 8.4246730110712335e+01 1.4177487113456957e+02 1.2330079878579940e+02
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11 -4.3218423112520789e+01 6.5551082199289695e+01 1.3464882148706644e+02
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12 -9.7317470492933708e+01 -2.6234999414153897e+01 7.2277941881646690e+00
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13 -6.3183329836754375e+01 -4.7368101002971763e+01 -3.7592654029315270e+01
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14 7.8642975316486883e+01 -6.7997612991897341e+01 -9.9044775614594982e+01
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15 -6.6373732796039107e+01 2.1787558547532043e+02 8.0103149369093344e+01
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16 1.9216166082224314e+02 5.3228015320734926e+01 6.6260214054210081e+01
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17 1.4496007689503062e+02 -3.9700923044583710e+01 -9.7503851828130095e+01
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18 -4.4989550233790261e+01 -1.9360605894359642e+02 1.1274792197022478e+02
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19 2.6657528138945804e+02 3.7189510796650745e+02 -3.3847307488287669e+02
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20 -7.6341040242469091e+01 -8.8478925962202780e+01 1.3557778212056153e+00
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21 -7.1188591900927420e+01 -5.1591439985137015e+01 -1.2279442803769207e+02
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22 1.5504836733039960e+02 -1.3094504458746056e+02 8.1474408030760486e+01
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23 7.8015302036862593e+01 -1.3272310040520148e+01 -2.2771427736544595e+01
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24 -2.0546718065741135e+02 2.1611071031053424e+02 -1.2423208053538949e+02
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25 -1.1402686646199029e+02 1.9100238121128146e+02 -8.3504908417580012e+01
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26 2.8663576552098777e+02 -2.1773884754170624e+02 2.3144300100087486e+02
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27 -6.3247409025611496e+01 6.9122196748086992e+01 1.8606936744368636e+02
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28 -3.5426011055935565e+00 3.8764809029452159e+01 3.2874001946768921e+01
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29 -7.1069178571876549e+01 3.5485903180427400e+01 2.7311648896320079e+01
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30 -1.7036987830119909e+02 -1.9851827590031249e+02 -1.1511401829123544e+02
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31 -1.3970409889743348e+02 1.6660943915628044e+02 -1.2913930522474664e+02
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32 2.7179130444112555e+01 -6.0169059447629756e+01 -1.7669495182022018e+02
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33 -6.2659679124099306e+01 -6.4422131921795099e+01 6.4150928205326267e+01
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34 -2.2119065265693525e+01 1.0450386886830492e+02 -7.3998379587547646e+01
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35 2.6982987783286018e+02 -2.1519317040003440e+02 1.3051628460669710e+02
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36 1.0368628874516730e+02 1.8817377639779588e+02 -1.9748944223870336e+02
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37 -1.8009522406837104e+02 1.2993653092243764e+02 -6.3523043394051243e+01
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38 -2.9571205878460017e+02 1.0441609933482263e+02 1.5582204859042571e+02
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39 8.7398805727029966e+01 -6.0025559644668739e+01 2.2209742009837775e+01
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40 2.0540672579010657e+01 -1.0735874009092251e+02 5.8655918369892035e+01
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41 -5.8895846271371049e+01 1.1852345624640863e+01 -6.6147257724571631e+01
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42 -9.6895512314643625e+01 3.8928741136688558e+01 -7.5791929957114633e+01
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43 2.2476051812062411e+02 9.5505204283237532e+01 1.2309042240718757e+02
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44 8.9817373579488688e+01 -1.0616333580628816e+02 -8.6321519086255464e+01
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45 1.7202629662584872e+01 1.2890307246697708e+02 5.2916171301067237e+01
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46 1.3547783972602119e+01 -2.9276223331259811e+01 2.2187412696867874e+01
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47 3.3389762514712146e+01 -1.9217585014965024e+02 -6.9956213241088335e+01
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48 7.3631720332111271e+01 -2.0953007324688463e+02 -2.3183566221404689e+01
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49 -3.7589944473227075e+02 -2.4083165714764295e+01 1.0770339502610511e+02
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50 3.8603083564822633e+01 -7.3616481568798903e+01 9.0414065019643530e+01
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51 1.3736420686706222e+02 -1.0204157331507010e+02 1.5813725581150817e+02
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52 -1.0797257051087884e+02 1.1876975735151218e+02 -1.3295758126486228e+02
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53 -5.3807540206295457e+01 3.3259462625854701e+02 -3.8426833262548143e-03
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54 -1.0690184616186478e+01 6.2820270853646576e+01 1.8343158343321142e+02
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55 1.1231900459987587e+02 -1.7906654831317175e+02 7.6533681064340797e+01
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56 -4.1027190034915932e+01 -1.4085413191133824e+02 3.7483064289953155e+01
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57 9.9904315214039713e+01 7.0938939080462006e+01 -6.8654961257660744e+01
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58 -2.7563642882026500e+01 -6.7445498717147609e+00 -1.8442640542822897e+01
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59 -6.6628933617874523e+01 1.0613066354110011e+02 8.7736153919830500e+01
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60 -1.7748415247438214e+01 6.3757605316872365e+01 -1.5086907478326515e+02
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61 -3.3560907195792048e+01 -1.0076987083174087e+02 -7.4536106106935421e+01
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62 1.5883428926665001e+01 -5.8433760297910968e+00 2.8392494016034437e+01
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63 1.3294494001298756e+02 -1.2724568063770263e+02 -6.4886848316805384e+01
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64 1.0738157273930983e+02 1.2062173788161350e+02 7.4541400611711396e+01
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run_vdwl: -3296.346882377749
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run_coul: -327.06539950739005
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run_stress: ! |-
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-1.0521225462924954e+03 -1.2628780139889352e+03 -8.6757617693084944e+02 -2.5158592653603768e+02 2.0619472152426559e+02 -6.4312943979323916e+02
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run_forces: ! |2
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1 -8.8486129396001218e+01 -2.5824483374473036e+01 1.0916517213634087e+02
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2 -1.1227648453173404e+02 -1.8093214754186079e+02 -2.2420118533940303e+02
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3 -1.7210894875994950e+02 1.8292263268451674e+02 1.3551979435685961e+01
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4 3.2999405001010643e+01 -5.1077312719546981e+01 9.0478579144069144e+01
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5 1.8144963583123194e+02 1.6798391906830979e+01 -8.1723378082075044e+01
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6 1.3640835897739478e+02 -3.0059507544862021e+02 2.9594750460783587e+01
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7 -5.3287619129788844e+01 -1.2872953167026776e+02 -1.6348317368624151e+02
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8 -1.5334990952322408e+02 4.0171746946781077e+01 1.5317542403106148e+02
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9 1.8362961213927182e+01 8.1984428717785391e+01 2.8273598253026371e+01
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10 8.4245458094788816e+01 1.4177227430519349e+02 1.2329899933660948e+02
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11 -4.3217035356344297e+01 6.5547850976510787e+01 1.3463983671946414e+02
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12 -9.7319343004572985e+01 -2.6236499899232058e+01 7.2232061905743059e+00
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13 -6.3184735475530928e+01 -4.7368090836538634e+01 -3.7590268076036381e+01
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14 7.8642680121804801e+01 -6.7994653297646380e+01 -9.9042134233432975e+01
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15 -6.6371195967082940e+01 2.1787700653339559e+02 8.0102624694807346e+01
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16 1.9215832443892546e+02 5.3231888618094061e+01 6.6253846562694534e+01
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17 1.4496126989603124e+02 -3.9700366098757236e+01 -9.7506725874209351e+01
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18 -4.4989211400008664e+01 -1.9360716191976348e+02 1.1274798810455860e+02
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19 2.6657546213782763e+02 3.7189369483257491e+02 -3.3847202166067979e+02
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22 1.5504965184741243e+02 -1.3094582932680512e+02 8.1473922626937920e+01
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23 7.8017376001393998e+01 -1.3263023728606166e+01 -2.2771654676274697e+01
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24 -2.0547634460482288e+02 2.1612342044348708e+02 -1.2423651650061697e+02
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25 -1.1402944116091899e+02 1.9100648219391283e+02 -8.3505645569845328e+01
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26 2.8664542299410522e+02 -2.1774609219880730e+02 2.3144720166994426e+02
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27 -6.3243843868043413e+01 6.9123801262965202e+01 1.8607035157681540e+02
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28 -3.5444604841998948e+00 3.8760531647714707e+01 3.2869123667281748e+01
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29 -7.1069494158179182e+01 3.5486459158760333e+01 2.7311657876180927e+01
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30 -1.7037059987992401e+02 -1.9851840131669331e+02 -1.1511410156295651e+02
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31 -1.3970663440086025e+02 1.6660841802304981e+02 -1.2914070628112756e+02
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32 2.7179939937138652e+01 -6.0162678551485335e+01 -1.7668459764117409e+02
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33 -6.2659124615697849e+01 -6.4421915847941165e+01 6.4151176691093141e+01
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34 -2.2118740875419427e+01 1.0450303589341122e+02 -7.3997370482692745e+01
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35 2.6987081482968597e+02 -2.1523754104000369e+02 1.3052736086179686e+02
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36 1.0368798521815600e+02 1.8816694370725310e+02 -1.9748485159172913e+02
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37 -1.8012152564003969e+02 1.2997662140302771e+02 -6.3547259053586927e+01
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38 -2.9571525697590874e+02 1.0441941743734624e+02 1.5582112543442304e+02
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39 8.7399620724575939e+01 -6.0025787992410734e+01 2.2209357601282722e+01
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41 -5.8893965304898771e+01 1.1850504754315740e+01 -6.6138932259023889e+01
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44 8.9821846939843198e+01 -1.0615882525757729e+02 -8.6326896770189904e+01
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45 1.7193681344342732e+01 1.2889564928820488e+02 5.2922372841251153e+01
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46 1.3549091739280518e+01 -2.9276447091757351e+01 2.2187152043657001e+01
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50 3.8603926624327279e+01 -7.3615255297989023e+01 9.0412505212291279e+01
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55 1.1232135576105669e+02 -1.7906994470561887e+02 7.6534265234548087e+01
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56 -4.1035945990527210e+01 -1.4084577238065111e+02 3.7489705598247944e+01
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57 9.9903872061945378e+01 7.0936213558024932e+01 -6.8656338416451703e+01
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58 -2.7563844572723873e+01 -6.7426705471932156e+00 -1.8442803060444724e+01
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59 -6.6637290503388542e+01 1.0613630918459900e+02 8.7741455199771877e+01
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60 -1.7749706497436613e+01 6.3756413885635709e+01 -1.5086911682892671e+02
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61 -3.3559889608750574e+01 -1.0076809277084796e+02 -7.4536003122045898e+01
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62 1.5883833834736391e+01 -5.8439916924705493e+00 2.8393403991146428e+01
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63 1.3294237052896685e+02 -1.2724619636183077e+02 -6.4882384014218175e+01
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64 1.0738250214938935e+02 1.2062290362868680e+02 7.4541927445529822e+01
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...
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