178 lines
11 KiB
YAML
178 lines
11 KiB
YAML
---
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lammps_version: 2 Apr 2025
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tags: slow, unstable
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date_generated: Fri Apr 25 19:44:17 2025
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epsilon: 1e-11
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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/ratio 2 0.5 998877
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set type 2 type/ratio 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 lgvdw yes safezone 1.6
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pair_coeff: ! |
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* * ffield.reax.lg H C O
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extract: ! ""
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natoms: 64
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init_vdwl: -2496.1125481542695
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init_coul: -368.6319568947483
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init_stress: ! |2-
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1.6869392467797309e+03 2.8301133922869371e+03 1.4880170784765373e+03 3.6646386308977796e+01 1.6609470513189149e+02 3.2809443028426597e+02
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init_forces: ! |2
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1 -5.9749219487541559e+01 -1.8981661209604346e+02 -1.7189084816914973e+02
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2 -1.6018654381456199e+02 -4.7302744097785478e+01 1.4065596852580896e+01
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3 1.0153905266173749e+02 -2.1318467682732856e+02 8.1755940380535122e+01
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4 1.3163692345475039e+02 2.1223635271692950e+02 -2.1298596181039215e+02
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5 -3.4330736402782861e+01 2.3574152237894998e+02 -2.7854592423182261e+01
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6 2.5901524942915387e+02 -1.4854201722287974e+02 -6.1000126889202306e+02
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7 -8.7701774448021510e+00 1.3375245176863316e+02 -8.8782307286439291e+01
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8 -2.5152187689908476e+02 -1.8292646261584389e+02 2.3501661442309762e+02
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9 2.3691792690519485e+01 2.1519129442142720e+01 -3.7699817692669548e+01
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10 -1.0655036061489957e+02 1.9172583671761805e+02 -3.3034930218977884e+01
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11 -2.8081756703548473e+02 -7.5258217736535869e+02 -4.8049817002835186e+02
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12 4.0430818215145528e+01 1.0942910728602838e+02 -6.9823926175316046e+01
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13 -7.2199265990878985e+01 -1.2310388843676040e+02 1.5875838913587515e+02
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14 6.8750298337783875e+01 -6.7687776370731655e+01 -1.6646468503968771e+02
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15 3.4048600054287755e+02 9.3352547524737338e+02 6.5067319356423059e+02
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16 3.9038542316372267e+00 1.1101705229406329e+02 2.2089394416522637e+02
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17 -2.6953978131891816e+00 1.2284105720684246e+00 -2.7874123752590441e+00
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18 3.1958077222302319e+02 -2.9457031875442533e+02 3.5279607883501552e+02
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19 2.0834519987612299e+02 -5.0800230906058530e+01 2.1689314079982597e+02
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20 6.9132770199664904e+01 2.1579928780954157e+02 -8.6955867438840784e+01
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21 -1.1929298155172674e+02 9.9308753705085291e+00 -2.1738150427238967e+01
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22 -4.3449199612317102e+01 -2.2611834293199379e+02 -9.2147511761502244e+01
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23 -2.9162353240421208e+01 -6.1456123952839924e+01 -5.2667536136461315e+01
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24 -1.1096120573253947e+02 -7.2591228907611423e+01 -9.5256838651695901e+01
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25 3.5599489266019184e+01 2.7081408393632938e+01 -2.6779602695972518e+01
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26 9.2391066200784078e+00 -2.2968916453192801e+01 -1.5246445927226254e+01
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27 8.4301377418295786e+01 -6.8245429573690117e+01 -3.6691125670706853e+01
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28 -3.0350463100361214e+01 4.8447122051576521e+01 -7.6818914831685285e+00
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29 6.0145415351971920e-01 -1.2336625056779031e+01 5.2115510206984453e+01
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30 2.0383173645434425e+02 -3.3740173923092908e+02 7.4765149086858841e+01
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31 -2.7481842076079452e+01 4.1727677551950670e+01 -1.1219296376935310e+02
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32 -2.3935841809989284e+02 1.5375690712299075e+02 -1.6155602962904717e+02
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33 7.8823030095401947e+01 1.6470032228411361e+02 -2.4915214715369562e+01
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34 -2.9197862419788669e+00 9.4897844183428788e+00 -3.4454398427553903e+00
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35 -2.4114682002772062e+02 1.9415882067189486e+02 2.2898623728112952e+02
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36 -1.5234695223099358e+01 -6.2451942184415067e+01 3.2114547061042323e+01
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37 7.5772802990591259e+01 4.2358100795021493e+01 8.0840908898965750e+01
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38 1.7388433829431364e+01 -7.3363242451352406e+01 8.4849583779819781e+01
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39 -4.4540202138191951e+00 2.2240774766544483e+01 5.0013452948582881e+01
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40 1.9421310127906242e+01 4.4018731415108050e+01 -1.1193198296524670e+01
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41 -2.9636520098528808e+02 -2.7241053606488487e+02 -3.5992124217653873e+02
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42 -1.4685782653729663e+02 3.5819853079583766e+01 1.3293768507309352e+02
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43 2.4841036121014760e+01 -2.6077708364675757e+01 2.9501691426197618e+02
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44 6.5952266773680776e+01 -1.0159862540920869e+02 -9.4831733758963708e+01
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45 3.1922935760562893e+02 3.3405700309308560e+02 1.3474726444560619e+02
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46 1.5379879141775975e+01 -9.0266749789491074e-01 6.2430047633438734e-01
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47 5.6112167767713039e+01 9.7396583845521754e+00 -9.5354186718577679e+01
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48 -1.5875605493702329e+02 -9.7882886194643376e+01 1.0126737958110370e+02
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49 -2.8347524821517214e+02 1.0761858164321859e+02 1.6506001175992503e+02
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50 -3.6687309754685252e+01 -3.4841468646586378e+01 1.0676643968105390e+02
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51 2.0012778732430067e+02 -1.8082253491456601e+02 2.7067464503415988e+02
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52 -5.8636368421617021e+01 3.9488221636495723e+01 -6.0871594306724376e+01
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53 -1.5333495743587039e+02 2.9082676921961047e+02 -1.7525127796909626e+02
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54 5.4876138390508181e+01 2.3925092620987364e+01 1.5730606161757518e+02
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55 -2.6839666202896261e+01 3.8408370753823853e+01 -4.6678629995301890e+01
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56 1.9449294032272817e+02 -1.9309019528120450e+02 -9.7002590492646931e+01
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57 -2.0305072142998462e+01 -3.2475769884590497e+00 1.8633470848074413e+01
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58 -1.0595660590400778e+01 -2.6209419454594599e+01 7.1786581231638976e+01
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59 6.8321375371926436e+01 -3.9194115062647924e+01 -3.4219969306506023e+01
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60 -1.8486323721703445e+02 2.8304606459415493e+02 -2.2433752364284288e+02
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61 2.6061317166528067e+01 -4.4833750798675510e+01 2.5321308916142687e+01
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62 4.4057103203785829e+01 -8.2857345809018401e+00 -1.0331522553740689e+02
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63 7.6074335425581523e+01 3.1304744285126599e+01 -9.3157787943483214e+01
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64 -1.9667644369711677e+01 -8.1271795690709027e+01 2.0553148058945801e+01
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run_vdwl: -2496.108099717699
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run_coul: -368.6322270706182
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run_stress: ! |2-
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1.6870332398146152e+03 2.8302026824010104e+03 1.4880726337023248e+03 3.6531051357379894e+01 1.6614015073017021e+02 3.2800879826333949e+02
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run_forces: ! |2
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1 -5.9749682350094275e+01 -1.8981459118044359e+02 -1.7188944899332137e+02
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2 -1.6018511740452598e+02 -4.7304864759911538e+01 1.4067868655709582e+01
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3 1.0153838318702253e+02 -2.1318403585723266e+02 8.1756272198662174e+01
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4 1.3163673464518220e+02 2.1223597655766673e+02 -2.1298581655432949e+02
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5 -3.4331570326109038e+01 2.3574175336709101e+02 -2.7855925554322631e+01
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6 2.5903680917807725e+02 -1.4855059966447968e+02 -6.1002167572354494e+02
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7 -8.7690113511053589e+00 1.3375254440866411e+02 -8.8780266597160491e+01
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8 -2.5152420906730717e+02 -1.8292610042683467e+02 2.3501790660057625e+02
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9 2.3692596484843598e+01 2.1519064759924404e+01 -3.7701305437543638e+01
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10 -1.0654854010248900e+02 1.9172393042438929e+02 -3.3037041411509172e+01
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11 -2.8081206513081213e+02 -7.5259601378474770e+02 -4.8052165834035281e+02
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12 4.0432727355706490e+01 1.0942861691796072e+02 -6.9826736265237358e+01
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13 -7.2202429248963554e+01 -1.2310276604972732e+02 1.5875997658831562e+02
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14 6.8751589932879838e+01 -6.7687080090359103e+01 -1.6646536711309068e+02
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15 3.4048661580931696e+02 9.3353232415062018e+02 6.5067648334777698e+02
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16 3.9039409033006200e+00 1.1101777827125498e+02 2.2089153762868457e+02
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17 -2.6953203645517005e+00 1.2284796802413376e+00 -2.7873231283741915e+00
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18 3.1965759143960679e+02 -2.9464984904975950e+02 3.5284773639149137e+02
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19 2.0834842145582280e+02 -5.0803572283395759e+01 2.1689381430643303e+02
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21 -1.1929424173241594e+02 9.9305786637969273e+00 -2.1738036191354393e+01
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22 -4.3450652098531442e+01 -2.2611781270353714e+02 -9.2150321330656084e+01
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24 -1.1095732184091821e+02 -7.2590772645502938e+01 -9.5255607773771956e+01
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25 3.5600735484668569e+01 2.7080150284997668e+01 -2.6779598820418990e+01
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26 9.2486494969238677e+00 -2.2976503532734082e+01 -1.5254112417290195e+01
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27 8.4298281178091869e+01 -6.8245115626555659e+01 -3.6689576765515376e+01
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28 -3.0349466332936029e+01 4.8447530359545212e+01 -7.6685984774058067e+00
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29 5.9825401304827841e-01 -1.2322878804003386e+01 5.2116715786808953e+01
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30 2.0383156358458766e+02 -3.3740082165868125e+02 7.4763669289574466e+01
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31 -2.7482197200319131e+01 4.1726779832718762e+01 -1.1219388760650165e+02
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32 -2.3945066504646371e+02 1.5383729174591318e+02 -1.6159483728890646e+02
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33 7.8826849922277248e+01 1.6470571189309584e+02 -2.4913874161249066e+01
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34 -2.9189848856155240e+00 9.4874043924281395e+00 -3.4438316245798952e+00
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35 -2.4114388691002540e+02 1.9416024483026385e+02 2.2898635551897667e+02
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36 -1.5232414785426156e+01 -6.2446310455370416e+01 3.2110457992479574e+01
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37 7.5769451449704945e+01 4.2354501302048362e+01 8.0844687722658151e+01
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38 1.7389072367026632e+01 -7.3362446811326834e+01 8.4849648214441132e+01
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39 -4.4547422304294297e+00 2.2240459179714989e+01 5.0013341694850524e+01
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41 -2.9635660246268975e+02 -2.7240156062402792e+02 -3.5991959560982144e+02
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43 2.4843529731665480e+01 -2.6078853308079548e+01 2.9501612032263353e+02
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44 6.5954293017243884e+01 -1.0159961297988438e+02 -9.4831904041526812e+01
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45 3.1921964947907514e+02 3.3404965835950219e+02 1.3474454798997277e+02
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46 1.5380124231237289e+01 -9.0328016515719045e-01 6.2487801103069984e-01
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47 5.6111117387561691e+01 9.7411306230080363e+00 -9.5353358526837454e+01
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48 -1.5875454095398374e+02 -9.7883282976150738e+01 1.0126293209645965e+02
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50 -3.6682948783358071e+01 -3.4846028017816280e+01 1.0677296588058083e+02
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51 2.0013815835914141e+02 -1.8083482395076820e+02 2.7068817770370714e+02
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55 -2.6840473690563865e+01 3.8410373385350056e+01 -4.6679884022581234e+01
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56 1.9449046155000801e+02 -1.9309102814598248e+02 -9.7001429120905357e+01
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57 -2.0304260435363286e+01 -3.2459664529605003e+00 1.8634114746759394e+01
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58 -1.0596666936579036e+01 -2.6209951534160329e+01 7.1787651072422406e+01
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59 6.8319893608607245e+01 -3.9192617032126570e+01 -3.4219181581215778e+01
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60 -1.8485499260686038e+02 2.8305583303727462e+02 -2.2432928430341721e+02
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61 2.6061068072479067e+01 -4.4835807336095002e+01 2.5319993832814450e+01
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62 4.4057585739624301e+01 -8.2850202022018689e+00 -1.0331535362907114e+02
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63 7.6073746968160677e+01 3.1305825710528662e+01 -9.3157490618910003e+01
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64 -1.9685819879576993e+01 -8.1279780357037055e+01 2.0545752546275725e+01
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...
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