175 lines
11 KiB
YAML
175 lines
11 KiB
YAML
---
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lammps_version: 17 Feb 2022
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tags: slow, unstable
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date_generated: Fri Mar 18 22:17:38 2022
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epsilon: 7.5e-09
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skip_tests: omp
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prerequisites: ! |
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pair reaxff
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fix acks2/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 2 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 16.0
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set type 1 type/fraction 2 0.333333333 998877
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set type 1 charge 0.01
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set type 2 charge -0.02
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velocity all create 100 4534624 loop geom
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post_commands: ! |
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fix qeq all acks2/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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* * acks2_ff.water H O
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extract: ! ""
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natoms: 64
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init_vdwl: -1315.674323112547
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init_coul: -251.82520863781136
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init_stress: ! |-
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-3.6252552634610828e+02 -5.3642230434120154e+02 -3.2708821928047780e+02 -1.8739746594217769e+02 -7.3161204592256269e+01 2.8634078571435208e+02
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init_forces: ! |2
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1 -6.0368026319723334e-01 2.0490281105259228e+01 1.6647650192347417e+01
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2 -1.2754929753354234e+02 -6.4506752258382122e+01 -3.3765604494033497e+01
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3 -1.6340638699344356e+02 -1.3395894275690221e+01 4.5681732661684634e+01
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4 -7.8669167893588874e+00 1.2975050709670612e+02 -1.6422202215654622e+02
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5 4.8895820330576854e+01 1.3583526793691512e+00 1.9082272968463208e+01
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6 -3.2215264081964378e+01 -1.0434725558607181e+02 -2.9321909814724460e+01
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7 5.4687724085035022e+01 -4.0913013646280532e+01 -5.8353503975056263e+01
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8 -3.4374174863798075e+01 -5.4582176195261731e+01 3.9162148827896928e+01
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9 1.0602587269872288e+02 2.4517278481186896e+01 -8.2926292024679384e+01
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10 8.3433641774183407e+00 5.5896742851927943e+00 1.5837228744594089e+01
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11 8.6970191683169129e-01 -5.8991563586004766e+01 -3.9877951865531514e+01
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12 4.4192147377965640e+01 1.4903341767625852e+02 -1.6218738820961934e+02
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13 -1.4906540622411359e+02 -1.1995838086244909e+02 1.0915797981155475e+02
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14 -1.6840918424164060e+00 -2.4233434851726496e+01 -2.4811432594512457e+01
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15 2.8916293161615947e+01 9.0150734924389738e+01 5.2202528013163860e+00
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16 1.1511072719898208e+02 2.8294359308952078e+01 6.7521666411546050e+01
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17 4.4257318509790032e+01 4.2406840066994654e+01 7.2795080140788869e+01
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18 -7.8848831769041654e+00 -1.3664596390464098e+02 6.1096090529306210e+01
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19 1.0685808811691570e+02 2.0723200091856646e+02 4.4123703145411937e+01
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20 -4.9541566255910801e+01 -8.1664859207282433e+01 -2.8988844313476029e+01
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21 -1.3289404043644814e+02 3.7558583406053941e+01 -1.0102514473761195e+02
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22 1.3266704365038908e+02 -1.1782659065785897e+02 5.4036616742189061e+01
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23 5.1406826507867223e+01 -2.3873203577956730e+01 -4.7707992031474234e+01
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24 3.2375661774934940e+01 8.7122524112522697e+01 6.6904840845090462e+01
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25 -7.6343346793073664e+01 1.4702372716259256e+02 -6.9634429545332381e+01
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26 1.3052482043203892e+02 -7.6695952258764208e+01 -6.8144336882390846e+01
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27 6.2295256121926471e+01 5.0088548894938114e+01 3.3482187356569881e+01
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28 8.1224991426364603e+00 -3.8522307644648572e+00 -1.5910295435991639e+01
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29 -1.1706768240874355e+02 7.1116543353676818e+01 1.0440306737798934e+02
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30 2.6668840384251649e+01 -1.1285667565996226e+02 1.8633172811903989e+01
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31 -1.0847355678967622e+02 1.0996595842176285e+02 -5.5616286819737311e+01
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32 -1.4603119222198394e+01 4.2813303531510641e+01 3.8845175595330531e+01
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33 -2.9522724683327016e+01 -7.8740075435568029e+00 4.0691892849331758e+01
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34 9.4358005650347835e+01 5.1578786222111148e+01 4.9877606247135589e+00
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35 1.3878162567772878e+02 1.3002914177061694e+01 -3.9262700309813695e+01
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36 -5.4285827285916746e+01 -8.6097074177259515e+01 6.3573072280656689e+01
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37 4.8502367882367082e+01 7.1094372467616139e+01 -6.4170831125588478e+01
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38 -1.2068302892901679e+02 -2.3921624494724261e+02 1.0639158013338042e+02
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39 4.7483616773316575e+00 1.1147185880245857e+01 9.5242536579092729e+01
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40 -4.2106716215321676e+00 2.8923432927375652e+00 -3.8847459020822011e+00
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41 -1.2582176673926276e+02 -1.1458507442867946e+02 1.5633840332025807e+01
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42 4.3299931174721657e+01 -1.1323682562113908e+02 -1.2149036854079469e+02
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43 -6.1455115997918410e+00 -1.1290761800594723e+01 1.3010001275147209e+02
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44 2.3306479216564437e+01 -7.2456643864466814e+00 -2.1408875167843437e+01
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45 -2.2863088909548026e+01 1.3728756890564244e+02 1.7762941813938326e+02
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46 4.5766906983362070e+01 -6.7544686606488227e+01 3.7528326465811972e+01
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47 -3.2700893536527538e+01 -5.3002101899722568e+01 -5.4679464444461047e+01
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48 2.0328502419620253e+02 -3.0317080221415955e+02 -1.7385360483394399e+02
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49 -6.8067873927712014e+01 3.9176176719051938e+01 3.5930432225694524e+01
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50 8.9353300749969620e+00 1.4185265656301095e+02 1.5862761052665803e+02
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51 3.5555345549045576e+01 -3.2564032333055451e+01 1.4767362774338116e+02
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52 -1.0584640086659454e+02 1.0312320105331467e+02 -5.0601860204759092e+01
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53 -3.3989834984567189e+01 9.4952795280998046e+01 -2.0788572482728082e+02
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54 3.1058276661162811e+01 -5.5555419356318176e+01 4.7450764854663454e+01
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55 8.0177808131181635e+01 -1.2981809858342260e+02 5.6596128355738813e+01
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56 -1.2360446884305839e+01 -2.8595758498921775e+01 -5.6863776538006210e+00
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57 4.5290996755611062e+01 1.5919693798996261e+02 9.9974122525349088e+01
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58 -2.8760688272312827e+01 6.0635769417465973e+01 -2.3798836888216112e+01
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59 -2.2258012527336544e+02 1.3033272684720029e+02 1.4065235688360508e+02
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60 -2.7053865051546467e+01 1.4140560377577856e+02 -1.2766809320306062e+02
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61 -6.3880582214376446e+01 -1.6334264803781880e+02 -1.2897713279774706e+02
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62 6.9329936622438794e+01 6.4175913906891367e+01 -9.4055044619463501e+01
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63 1.1093666087049192e+02 -1.8945409551622827e+01 -7.9769943280840309e+01
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64 -3.2043182569612747e+00 6.0969354223353436e-02 8.3726884654705636e+00
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run_vdwl: -1315.67379925802
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run_coul: -251.82538792482003
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run_stress: ! |-
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-3.6252933525980472e+02 -5.3641871517019717e+02 -3.2709175284369167e+02 -1.8738655015007816e+02 -7.3168357673524369e+01 2.8633318365887470e+02
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run_forces: ! |2
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1 -6.0427779703512252e-01 2.0490756272412511e+01 1.6647493421616424e+01
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2 -1.2754841307685804e+02 -6.4508077454175094e+01 -3.3763524679658680e+01
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3 -1.6340651846845867e+02 -1.3399328724256982e+01 4.5679725510421832e+01
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4 -7.8684594311176888e+00 1.2975107988543994e+02 -1.6422243689311080e+02
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5 4.8894979857641701e+01 1.3587905179520945e+00 1.9080723746040558e+01
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6 -3.2215908697921762e+01 -1.0434604335770943e+02 -2.9323571125825332e+01
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7 5.4688956076284285e+01 -4.0913951081108415e+01 -5.8353333114689789e+01
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8 -3.4374795730683481e+01 -5.4582565197183818e+01 3.9161685070849273e+01
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9 1.0602750268492444e+02 2.4518806007662270e+01 -8.2928224031342211e+01
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10 8.3448765452309477e+00 5.5864371171692877e+00 1.5832573244721663e+01
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11 8.7180631758889338e-01 -5.8993323881745852e+01 -3.9884267152772146e+01
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12 4.4192365852491093e+01 1.4903429729452878e+02 -1.6219206584779144e+02
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13 -1.4906927452343609e+02 -1.1995874777506886e+02 1.0916264378106862e+02
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14 -1.6828280298940346e+00 -2.4232825100885098e+01 -2.4809440148861022e+01
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15 2.8919110783949506e+01 9.0150838201145390e+01 5.2192985984410605e+00
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16 1.1511130216873305e+02 2.8295862401014123e+01 6.7521012199711848e+01
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17 4.4256599992638108e+01 4.2406484713402243e+01 7.2795346026494585e+01
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18 -7.8848008384430539e+00 -1.3664634639099947e+02 6.1095756801901778e+01
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19 1.0685903199732036e+02 2.0723222350990062e+02 4.4124512300846625e+01
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20 -4.9546858835888280e+01 -8.1659242595103365e+01 -2.8998046004100793e+01
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21 -1.3289412244333695e+02 3.7556999753658936e+01 -1.0102308037606839e+02
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22 1.3266755025284439e+02 -1.1782686540823109e+02 5.4036617937847950e+01
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23 5.1405885909264370e+01 -2.3873943214452368e+01 -4.7708844268632390e+01
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24 3.2373370471025311e+01 8.7125637769180997e+01 6.6908838382987426e+01
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25 -7.6344016160229543e+01 1.4702421930244424e+02 -6.9633680565374561e+01
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26 1.3052497933070995e+02 -7.6696652508392248e+01 -6.8143428678963431e+01
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27 6.2295886509448287e+01 5.0089165913467404e+01 3.3482708752529071e+01
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28 8.1190626623672930e+00 -3.8523237731699100e+00 -1.5914254496826086e+01
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29 -1.1706723439423264e+02 7.1117332937318878e+01 1.0440215382628243e+02
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30 2.6668772919869735e+01 -1.1285862351526934e+02 1.8633778385120795e+01
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31 -1.0847428154293594e+02 1.0996582278921207e+02 -5.5617081154122886e+01
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32 -1.4603651831782168e+01 4.2816664679363605e+01 3.8851610792442827e+01
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33 -2.9519680131282556e+01 -7.8704683492661038e+00 4.0688290026701139e+01
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34 9.4358200696983218e+01 5.1577940760121209e+01 4.9883503942774707e+00
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35 1.3878184805054929e+02 1.3003401024036332e+01 -3.9263099864942795e+01
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36 -5.4286023648995418e+01 -8.6096314968346391e+01 6.3573237117647288e+01
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37 4.8502340503125687e+01 7.1092674139180076e+01 -6.4168924259418233e+01
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38 -1.2068169270717785e+02 -2.3921584479385240e+02 1.0639203784120866e+02
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39 4.7485776026051134e+00 1.1146641081166505e+01 9.5242256869966710e+01
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40 -4.2108599786857281e+00 2.8922835579037174e+00 -3.8847867381075893e+00
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41 -1.2582200605811198e+02 -1.1458626320666988e+02 1.5634634730428779e+01
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42 4.3298811262104522e+01 -1.1323825959325698e+02 -1.2148951307455756e+02
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43 -6.1445155174009782e+00 -1.1289851749911026e+01 1.3009938178494568e+02
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44 2.3304112892355839e+01 -7.2440612084043048e+00 -2.1407988900122422e+01
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45 -2.2861406128358620e+01 1.3728999900873370e+02 1.7762870040423550e+02
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46 4.5768613429530582e+01 -6.7545097081622060e+01 3.7529079576855302e+01
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47 -3.2701732666230441e+01 -5.3001652471881712e+01 -5.4679269668412701e+01
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48 2.0328585168114128e+02 -3.0317396492632025e+02 -1.7385434764992988e+02
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49 -6.8067688050655704e+01 3.9177224134041339e+01 3.5930110316890534e+01
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50 8.9327213346898784e+00 1.4185280256429226e+02 1.5862826485318126e+02
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51 3.5558738484365847e+01 -3.2568300408296722e+01 1.4767879474338230e+02
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52 -1.0584741977885415e+02 1.0312398264883062e+02 -5.0601463470758752e+01
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53 -3.3993088743715688e+01 9.4956349730017635e+01 -2.0789074418856003e+02
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54 3.1064727433155586e+01 -5.5559689516396887e+01 4.7459382807520264e+01
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55 8.0177886992157639e+01 -1.2981800298783250e+02 5.6595487267941550e+01
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56 -1.2360401264720954e+01 -2.8594676148725313e+01 -5.6861881216640269e+00
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57 4.5290952881935198e+01 1.5919551554155248e+02 9.9973551309890851e+01
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58 -2.8760842576207317e+01 6.0634819158216445e+01 -2.3799874997643553e+01
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59 -2.2258027485314665e+02 1.3033435434930627e+02 1.4065348873603111e+02
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60 -2.7053242000018251e+01 1.4140890863215688e+02 -1.2766702327645474e+02
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61 -6.3880091105988988e+01 -1.6334055272776587e+02 -1.2897680193744620e+02
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62 6.9331724159145509e+01 6.4173290531939443e+01 -9.4050280780932169e+01
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63 1.1093735613545634e+02 -1.8944653137110969e+01 -7.9770997264690990e+01
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64 -3.2080968598290363e+00 5.4907326642554835e-02 8.3750551713524164e+00
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...
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