173 lines
11 KiB
YAML
173 lines
11 KiB
YAML
---
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lammps_version: 24 Aug 2020
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date_generated: Tue Sep 15 09:44:24 202
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epsilon: 2.5e-11
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prerequisites: ! |
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pair reax/c
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fix qeq/reax
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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 12.0
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mass 2 13.0
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set type 1 type/fraction 2 0.5 998877
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set type 1 charge 0.01
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set type 2 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/reax 1 0.0 8.0 1.0e-12 reax/c
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input_file: in.empty
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pair_style: reax/c NULL checkqeq yes
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pair_coeff: ! |
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* * ffield.reax.mattsson C O
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extract: ! ""
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natoms: 64
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init_vdwl: -4208.20379453327
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init_coul: -268.025868109969
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init_stress: ! |2-
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2.3677048490920824e+03 3.0802122558803894e+03 1.2727815110256352e+03 -1.5387991688244833e+03 -1.0906364142624241e+03 1.1229877249520346e+03
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init_forces: ! |2
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1 2.9634051452159092e+01 -5.6267761875030658e+02 -1.6668253255975264e+02
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2 -1.5938437728854763e+02 -2.2076601831952277e+02 -1.7161994484506349e+02
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3 -3.1194106231120934e+01 -3.0591930644164984e+02 4.4652570958886855e+01
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4 4.4646653320086006e+02 1.7080811286682768e+02 1.7439026170464757e+02
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5 -1.1512606621586120e+02 7.9716954463543715e+01 1.7959700550169842e+01
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6 -7.1695199301551634e+02 4.0749156821010061e+01 2.1512037025864390e+02
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7 2.3022543693157868e+02 -9.0170756873660693e+01 8.2190170006827103e+01
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8 -2.1141251466323027e+01 -1.5635879347049067e+02 1.6101907187949953e+02
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9 -1.2130842270575529e+02 -2.7960689135673749e+02 -1.9629114850260629e+02
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10 -3.7631710890081683e+02 3.4103240548842098e+02 -1.8166279141141010e+02
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11 -1.6154553323830120e+02 1.5743068117734555e+02 3.5832389058238908e+02
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12 6.1602989065533677e+02 -1.4821564423137232e+02 1.0871005319359449e+02
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13 -2.1366561068611992e+02 -3.0163595494862591e+02 5.2420406156009221e+02
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14 2.5933950255870195e+02 -1.7967300062480934e+01 -2.7733367021033393e+02
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15 1.7570537661851756e+02 1.7550639099552842e+02 -9.5789475936401502e+01
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16 3.0588529285446674e+02 -4.7675556549182751e+01 -3.4330544488853229e+02
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17 -1.5018545342641502e+02 1.3259542010622835e+02 2.3200545258695152e+02
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18 1.6469564396901859e+02 -1.0816413254504512e+02 2.1207485840072781e+02
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19 2.4759285902953567e+02 -4.8758383780475292e+01 -2.2494100786652814e+02
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20 1.2418785577595527e+02 2.5137242577522335e+02 -1.5341186115707405e+01
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21 -1.9556210564940739e+02 2.3152590535605817e+01 -1.2529729601983919e+02
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22 2.4829386068621537e+02 -2.9828789153725000e+02 -4.0455445433034242e+01
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23 8.2076007650246268e+01 1.3042103437660427e+02 1.5221389911908562e+02
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24 -7.6912973583004117e+01 2.3539925428997182e+02 -1.7129603802759658e+02
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25 -2.9782413878288601e+01 -1.8931910469290884e+02 6.7989202537834629e+01
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26 -3.9488494691858733e+01 2.1025614474841166e+00 -2.0748963060927093e+02
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27 -2.7704110443954568e+02 5.3736974078111837e+02 4.2318884882982655e+02
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28 -2.9303219943086964e+02 -5.1154115419315801e+01 -2.3633993403319352e+02
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29 1.2970484011863229e+02 -4.2266229540891523e+01 1.6350076615001245e+02
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30 5.6925606430450244e+01 3.7880191852738363e+01 6.8636397133393515e+01
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31 -1.9325596697344542e+02 -1.1645368911552394e+02 -2.0671692761029085e+01
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32 1.2360965200003356e+02 -3.3253411369799544e+01 -1.0516118459008628e+02
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33 6.5241847803264264e+01 3.7105112939426823e+02 6.0972558235487462e+01
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34 -2.3124259597670152e+02 -1.1681740329837199e+02 -2.5838262648349195e+02
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35 -4.1912226107435538e+02 7.9942920270919515e+01 3.1021023518178822e+02
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36 -1.8561789047275289e+02 -1.1563628711158724e+02 -4.2360172436739234e+01
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37 8.8271496723997984e+00 -3.5266450940740185e+02 -6.0505384072464253e+01
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38 -1.9249505149150679e+01 1.1716319600328805e+02 -2.3477222840192979e+02
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39 -1.0433878247256505e+01 -7.0902801856124668e+01 1.4264113912371403e+02
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40 3.3265570779159901e+02 -8.8675933035708010e+02 1.6250845779831312e+01
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41 -6.4537349815542413e+01 1.5189506353207591e+02 -1.8225353662815957e+02
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42 2.3368723487133941e+01 1.1821526859991214e+02 4.1207323013177859e+02
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43 -3.5145546474481449e+01 -3.6511647370571314e+00 2.4936793079195368e+02
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44 -1.2881828259629406e+00 -2.4877240180809443e+02 7.9235766494652268e+01
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45 2.0871504532583336e+02 -1.0817588901332421e+02 -4.1291808327418767e+02
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46 -1.3837716960724282e+02 4.6114279241771982e+02 -2.4013801845132105e+02
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47 1.3255320792807126e+02 2.8747276038957534e+02 -3.2896384987639095e+01
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48 7.8145138718960652e+02 6.5215432481087248e+01 -6.2304789958695994e+02
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49 2.4486314507349098e+02 1.9101300126648027e+01 3.7417037047533785e+02
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50 2.9821275118609668e+02 3.0684252095011033e+02 5.6994896759607411e+02
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51 -8.0052405736428466e+02 5.1024940640343124e+02 7.5829315450302556e+02
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52 -9.2130898885920971e+01 1.1909837120722435e+02 -2.4118832391136704e+02
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53 -3.6386926333492499e+02 -2.0729203700042348e+02 -3.4910517647674493e+02
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54 -8.3399710534859324e+01 1.8942260327527066e+02 -1.2868598438441273e+02
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55 -2.5305956575882524e+02 -1.1005916187119085e+02 -3.0893514828401271e+02
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56 1.7364614503186098e+02 -2.5754370913466397e+02 -4.3744509948530059e+01
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57 4.2667925201490533e+02 1.5529221173801471e+02 -3.9988499000695890e+02
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58 -3.9656744140931579e+01 7.8953243693622596e+01 2.6135299122214326e+02
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59 -2.7594240444747766e+02 1.9891763338576968e+02 2.4122500794444767e+02
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60 -2.5675904361267118e+02 -1.1527171320999500e+02 9.9923550442604068e+01
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61 3.0884427580032076e+02 4.9986415802554944e+02 -1.3369122169845875e+02
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62 2.8530106503430972e+01 5.9540697567549117e-01 -2.7403025931165831e+02
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63 2.5297054006405324e+02 -2.7640485799390927e+02 -1.9200503841891754e+02
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64 -8.4680445259235810e+01 -1.5737027404334836e+02 1.5637808719891763e+02
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run_vdwl: -4208.20960310156
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run_coul: -268.025834774416
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run_stress: ! |2-
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2.3675903993358406e+03 3.0802227297812642e+03 1.2727311522665882e+03 -1.5388669378280856e+03 -1.0907269208274088e+03 1.1229243202747448e+03
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run_forces: ! |2
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1 2.9635294281436092e+01 -5.6267712552700186e+02 -1.6667999923843206e+02
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2 -1.5938673400140527e+02 -2.2076536449677653e+02 -1.7162354129440891e+02
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3 -3.1189858281210785e+01 -3.0593580065887033e+02 4.4645958607345577e+01
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4 4.4646581891377559e+02 1.7080959763779822e+02 1.7439093938229493e+02
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5 -1.1512839796352765e+02 7.9717058687958001e+01 1.7957487669481100e+01
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6 -7.1695602565953550e+02 4.0752829698478386e+01 2.1512533839223761e+02
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7 2.3022644486507866e+02 -9.0168915600464501e+01 8.2194655874286369e+01
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8 -2.1149264848910175e+01 -1.5637111051646082e+02 1.6102981315503155e+02
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9 -1.2130987756625950e+02 -2.7961363383960696e+02 -1.9628960069621482e+02
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10 -3.7631817089739258e+02 3.4103259385919483e+02 -1.8166532788364435e+02
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11 -1.6154687915100456e+02 1.5742797820605873e+02 3.5832199951133140e+02
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12 6.1603841944552107e+02 -1.4820397700260011e+02 1.0871524086045234e+02
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13 -2.1367529106982624e+02 -3.0167446795645282e+02 5.2424091634214585e+02
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14 2.5933827511245227e+02 -1.7968203382107991e+01 -2.7733114072560983e+02
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15 1.7570793004227912e+02 1.7551005525189765e+02 -9.5784231788957229e+01
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16 3.0586985592964720e+02 -4.7679566106090903e+01 -3.4332192731516005e+02
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17 -1.5018636472319054e+02 1.3259146324636768e+02 2.3200578297682745e+02
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18 1.6469881174797919e+02 -1.0816836176970681e+02 2.1207670716671672e+02
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19 2.4759420520521982e+02 -4.8758383157848726e+01 -2.2494116682891169e+02
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20 1.2419960666459312e+02 2.5137933265677643e+02 -1.5328241144786812e+01
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21 -1.9556094492813440e+02 2.3151723981859487e+01 -1.2529581330695682e+02
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22 2.4829941584472434e+02 -2.9829345245026002e+02 -4.0446702084680311e+01
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23 8.2074458696897636e+01 1.3042100306278206e+02 1.5221371881645402e+02
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24 -7.6917668833393961e+01 2.3540360228741474e+02 -1.7130192995348895e+02
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25 -2.9742104523748988e+01 -1.8935699467866542e+02 6.7995874219778344e+01
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26 -3.9494943772414118e+01 2.1074054700131106e+00 -2.0748981609909322e+02
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27 -2.7704003655188802e+02 5.3736954143358219e+02 4.2318574013795291e+02
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28 -2.9302855291141344e+02 -5.1149666119061756e+01 -2.3633679976969094e+02
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29 1.2970505460316522e+02 -4.2266433901186595e+01 1.6349685185829642e+02
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30 5.6925896868100061e+01 3.7880918758124416e+01 6.8637128510118643e+01
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31 -1.9325534294267334e+02 -1.1645328076630720e+02 -2.0671892621504433e+01
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32 1.2360198063047470e+02 -3.3253019999994883e+01 -1.0516936549572080e+02
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33 6.5239383936127538e+01 3.7104662858441014e+02 6.0974455303813109e+01
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34 -2.3124084085048867e+02 -1.1681523003062699e+02 -2.5837805461659735e+02
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35 -4.1912113383003572e+02 7.9943750613190943e+01 3.1020725803699969e+02
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36 -1.8561422052416717e+02 -1.1563434085907485e+02 -4.2360108129760114e+01
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37 8.8275421439853545e+00 -3.5266971563414063e+02 -6.0507541452884695e+01
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38 -1.9245036832008864e+01 1.1717726898956253e+02 -2.3478417248390394e+02
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39 -1.0434224692455489e+01 -7.0902644440221152e+01 1.4263978421851866e+02
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40 3.3271177801104579e+02 -8.8679293552758975e+02 1.6219742097522396e+01
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41 -6.4538764985979284e+01 1.5189397693612446e+02 -1.8225441696827028e+02
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42 2.3368235855950271e+01 1.1822246665265955e+02 4.1207745038608465e+02
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43 -3.5145643416957128e+01 -3.6517162539675607e+00 2.4936784353003958e+02
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44 -1.2879745401173426e+00 -2.4877345145177651e+02 7.9236449970532846e+01
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45 2.0871643412343590e+02 -1.0817571271652029e+02 -4.1291831345583290e+02
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46 -1.3836372705500636e+02 4.6117938292216792e+02 -2.4016736526257426e+02
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47 1.3255125611053478e+02 2.8747591615862939e+02 -3.2895660248580036e+01
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48 7.8145417759941688e+02 6.5214930060474302e+01 -6.2304930828901490e+02
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49 2.4488281403350587e+02 1.9105496615734893e+01 3.7418605144315814e+02
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50 2.9822129513623162e+02 3.0683153982649424e+02 5.6994490418787450e+02
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51 -8.0058572063723739e+02 5.1028617285810617e+02 7.5832431569053767e+02
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52 -9.2137024513584748e+01 1.1910687193191870e+02 -2.4119120858089093e+02
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53 -3.6387082584370717e+02 -2.0729771077034724e+02 -3.4910499737703145e+02
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54 -8.3401322475858819e+01 1.8942466656608883e+02 -1.2869045777950635e+02
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55 -2.5309678413623661e+02 -1.1001947899860551e+02 -3.0896372370111590e+02
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56 1.7364604573970860e+02 -2.5754429115057047e+02 -4.3743962049926409e+01
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57 4.2666362581830975e+02 1.5528157995548534e+02 -3.9988032807883297e+02
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58 -3.9656744873436978e+01 7.8953170998895359e+01 2.6135222052438655e+02
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59 -2.7594581611220792e+02 1.9891770704106938e+02 2.4122933700028292e+02
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60 -2.5675992319674720e+02 -1.1527235824442458e+02 9.9923831048598458e+01
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61 3.0884428120727830e+02 4.9986711220603212e+02 -1.3369013376809971e+02
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62 2.8530678742782751e+01 5.9283151666778267e-01 -2.7403002505086550e+02
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63 2.5296775626792288e+02 -2.7640525289650611e+02 -1.9200401038421046e+02
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64 -8.4674586435418931e+01 -1.5736397776818120e+02 1.5637348700606000e+02
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...
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