176 lines
11 KiB
YAML
176 lines
11 KiB
YAML
---
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lammps_version: 28 Jul 2021
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date_generated: Thu Jul 29 13:45:55 2021
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epsilon: 7.5e-14
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skip_tests: extract gpu intel omp opt single
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prerequisites: ! |
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atom full
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pair zero
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kspace scafacos
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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 metal
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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 28.0
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mass 2 16.0
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set type 1 type/fraction 2 0.666667 998877
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set type 1 charge 0.8
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set type 2 charge 0.4
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velocity all create 100 4534624 loop geom
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post_commands: ! |
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pair_modify compute no
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kspace_style scafacos ewald 1.0e-6
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input_file: in.empty
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pair_style: zero 2.0
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pair_coeff: ! |
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* *
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extract: ! ""
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natoms: 64
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init_vdwl: 0
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init_coul: 0
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init_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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init_forces: ! |2
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1 -3.5775283244914063e-01 7.7865587603851194e-01 8.1307158947787922e-02
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2 1.2922670590315029e+00 1.2619641981421184e-01 -1.6451193957400917e-01
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3 -3.7565791702998952e-01 4.8404562205520851e-01 5.0527543874176983e-01
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4 -2.7873801854386121e-01 -4.8541575968174866e-01 5.2967586744669226e-01
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5 -1.0334790644240251e-01 5.0145230724995660e-01 7.4440584335513060e-01
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6 1.6991890109622967e-01 -4.8597285067395801e-01 -1.1155285749064632e+00
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7 -6.1361115113833331e-01 1.7593891815657139e-01 -1.0492721870394777e+00
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8 -2.2803883914334380e+00 -8.3759535112438399e-01 5.9290646469975239e-01
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9 -2.0766421586072484e-01 2.3212491098505297e-01 -9.8891758370881194e-03
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10 -1.6344533547600255e+00 -1.3880924457341388e+00 1.9431710875846784e+00
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11 -7.3362792833822799e-01 4.9488845383504998e-01 1.5364768266064170e+00
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12 5.5588074623242250e+00 -6.1331374125708491e+00 2.0415907387734937e+00
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13 -9.5439920921902188e-01 -2.4883242903650578e+00 7.6114693047507764e-01
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14 -3.8887904860117584e-01 8.5477116770823836e-01 9.6044593562908342e-01
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15 1.2422675493506932e+00 1.1218549628173435e+00 8.1110164044734756e-01
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16 2.1400268605383865e+00 -2.4965492266203748e-01 2.9338413334557539e-01
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17 3.4606863573420726e-01 -1.6253293955348258e-01 8.3788046585182652e-01
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18 5.3913298050650360e-01 -3.6306149880845018e-01 -1.3644433880848611e-01
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19 -8.8565742855485685e-01 -5.1283565338418813e-01 3.4184803877678438e-01
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20 9.0201055596643320e-01 -1.5432441180973949e-01 2.5019120318328372e+00
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21 -8.4304500718502740e-01 -1.1086241169281315e+00 1.0670338984329906e+00
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22 -7.5370453705195994e-01 1.2324120063268100e+00 -1.2900280857825857e+00
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23 6.4692284686214085e-01 5.8355643703399025e-02 9.9059773176904661e-02
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24 4.1808267149116718e-01 2.1972271676460478e-01 9.0178136144889520e-01
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25 9.5067109947159567e-01 -7.1001433761041055e-01 -2.2522611168143675e-01
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26 -1.4189628945994965e+00 1.1872355559570493e+00 1.8776854869746780e+00
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27 1.0876515764273502e+00 1.2659836451876101e+00 1.0886562769829036e+00
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28 8.3074242334347670e-01 -2.9897327097090359e-01 1.9689055942185812e-01
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29 9.1437695980628020e-01 -7.3645308473250570e-01 4.8968453448768196e-01
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30 -1.0806269189961477e+00 -5.6190140339787442e-01 6.4734766260678434e-01
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31 4.0753460927129886e-01 1.5929817993141845e-01 1.0999321370539653e-01
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32 1.5183149717553066e+00 -6.5521087383005372e-01 -2.9884632754653433e+00
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33 3.4940746921888372e-01 2.4326964612621163e-01 1.8192329656334594e-01
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34 -1.8514129574914248e-01 -8.5852923547760740e-01 1.5455206847313827e-01
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35 -8.2318178425600952e-01 -3.7842148103659906e-01 7.4317998433186316e-01
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36 1.1078460070367759e+00 1.9365273733857606e+00 -2.6462424050606739e+00
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37 -3.0180451316474803e+00 -1.9904234042232416e+00 1.7771282489729818e+00
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38 1.5764259089536867e-01 -3.1529189165768895e-01 6.6059888155910329e-01
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39 -2.3668217912482145e-01 1.3757062374735296e-01 1.0037889196678336e+00
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40 -2.6348865021259882e-01 3.2916510203781731e-02 -5.6628882436553807e-01
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41 1.1794997157712829e-01 -1.6779742092028040e+00 -3.8148351644750282e+00
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42 -6.8069226854761511e-01 1.6485138974765121e+00 2.5129563187088899e+00
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43 1.1330055931126801e+00 1.8497009211030632e-01 -5.6178878220343542e-01
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44 5.6001340635605568e-01 8.8632610654150024e-01 3.4696759176263675e-01
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45 3.3423204575671814e+00 3.4033830981377544e-01 -1.1708909898289344e+00
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46 -3.6144030387785393e+00 6.5548828390316887e+00 -5.2136158572092164e+00
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47 9.4553668521870238e-01 -7.5577753243620149e-01 -5.9680986967337046e-01
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48 -1.0326779744043906e+00 -1.6034389840656762e+00 1.1086690830890802e-01
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49 -5.5577910058369606e-01 -9.3520444938668762e-02 -2.6925160445930993e+00
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50 -1.3887033917109509e-01 9.9499172345067610e-01 -1.0240555859311622e+00
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51 4.0222806983901824e+00 -2.6927171397195577e+00 4.2047087014461537e+00
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52 1.4941233993562599e+00 -3.2009776995700562e-01 -3.3036642779540681e-01
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53 -2.7624520563920005e+00 3.5611723050032595e+00 -3.9545682501497672e+00
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54 -1.7603059084766748e+00 1.9529648015896386e+00 -2.2186008176797536e+00
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55 -7.1872078762525493e-01 1.8064721624337217e+00 -1.0168159662875087e+00
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56 -1.2592023882495484e+00 -2.6444989788589122e+00 6.0847035235226699e-01
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57 4.8517138132357318e-01 5.6759693047054770e-02 -1.2104792340960526e+00
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58 -3.4860996323348342e-01 -5.7331276673498255e-01 -1.0767352946786732e+00
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59 -1.3340708971796025e+00 3.1332888501297240e-01 -2.9301153736024926e-01
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60 -1.2164435443163023e-01 -5.1460205871102127e-01 -9.9131864736457537e-03
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61 4.7522326618707372e-01 1.1558250091010862e+00 -6.1902528991311094e-02
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62 -2.6660583681422884e-01 8.5591351075782474e-01 5.1116288252156949e-01
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63 -9.1518968073666329e-01 3.6620871834082208e-01 1.3717009379775633e+00
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64 -2.0903769339836684e-01 -1.7115807284710055e-01 2.9013399354910757e-01
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run_vdwl: 0
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run_coul: 0
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run_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_forces: ! |2
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1 -3.5594687246513851e-01 7.7635110360774062e-01 7.8606244010327925e-02
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2 1.2912266918676170e+00 1.3173381338846049e-01 -1.6704486024539100e-01
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3 -3.7771141209754272e-01 4.9113558222546644e-01 5.0843892096618404e-01
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4 -2.8162602960214750e-01 -4.8885853055479250e-01 5.2872399967143768e-01
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5 -1.0246509700813915e-01 5.0042161721801071e-01 7.4250173304617095e-01
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6 1.7024292544564612e-01 -4.8571891643482573e-01 -1.1177736113985253e+00
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7 -6.1156967647734628e-01 1.7777988770524997e-01 -1.0482593066403549e+00
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8 -2.2803053652233527e+00 -8.3128853505189815e-01 5.9769610005980611e-01
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9 -2.0412528982842673e-01 2.3429494633207595e-01 -1.0718228842943205e-02
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10 -1.6394516410017825e+00 -1.3846084270060846e+00 1.9488592729039023e+00
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11 -7.4381489395859790e-01 4.9587049221612645e-01 1.5417789661786050e+00
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12 5.5521653745187747e+00 -6.1072463139592683e+00 2.0379322079766378e+00
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13 -9.4756462470809255e-01 -2.4877736891899804e+00 7.5226803309043055e-01
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14 -3.9200446837711395e-01 8.5283753206902235e-01 9.6064721369950445e-01
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15 1.2362638802582744e+00 1.1275448796921670e+00 8.2038494169656861e-01
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16 2.1458459966364862e+00 -2.4601526846582616e-01 3.0249484994513204e-01
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17 3.5033252494564954e-01 -1.6019812976896347e-01 8.3743480500334844e-01
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18 5.4153945202106868e-01 -3.6539157854410403e-01 -1.3890940478155159e-01
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19 -8.8373351593798388e-01 -5.1375999600198863e-01 3.3838086377173826e-01
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20 9.1083776558591201e-01 -1.5901783311179693e-01 2.5120277485392197e+00
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21 -8.4451326390188375e-01 -1.1114371254461546e+00 1.0683708100111888e+00
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22 -7.5900351136317357e-01 1.2362948592624003e+00 -1.2904719882957465e+00
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23 6.4750144905585549e-01 5.7210394561653576e-02 9.9656845183695053e-02
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24 4.1744599463524096e-01 2.1259307452400425e-01 9.0015278557498735e-01
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25 9.4150711414692834e-01 -6.9696766946953348e-01 -2.3037907884929940e-01
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26 -1.4147111014268414e+00 1.1852592022735329e+00 1.8714120935328260e+00
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27 1.0913575316042794e+00 1.2631798236759981e+00 1.0886692662671837e+00
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28 8.3606994982976401e-01 -2.9870115604791653e-01 2.0104887913912675e-01
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29 9.0856098036906352e-01 -7.3344458789491729e-01 4.9044023023818029e-01
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30 -1.0826205727094163e+00 -5.5988039025050618e-01 6.4711232608099511e-01
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31 4.1011224141770930e-01 1.5686079255087973e-01 1.1174665384422497e-01
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32 1.5236800901120839e+00 -6.6447541904097751e-01 -3.0029066595762131e+00
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33 3.4809924424174560e-01 2.4258774026080121e-01 1.8547873786962699e-01
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34 -1.8566489516093215e-01 -8.5962613022982770e-01 1.5500121503004105e-01
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35 -8.2326371527234010e-01 -3.7446494006548797e-01 7.4176901677619744e-01
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36 1.1216694832071858e+00 1.9435674071483879e+00 -2.6466616874103202e+00
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37 -3.0242947522582693e+00 -2.0020088295323104e+00 1.7833212234562072e+00
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38 1.5640855555189809e-01 -3.1385685146909081e-01 6.5939257465479251e-01
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39 -2.3890624212376724e-01 1.3695249846310167e-01 9.9925648137039358e-01
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40 -2.5999157346479995e-01 3.1168411923911173e-02 -5.6835334563867468e-01
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41 1.0984936858413677e-01 -1.6871555450051683e+00 -3.8133642116431425e+00
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42 -6.7414007843013279e-01 1.6420809941145773e+00 2.4984072206822328e+00
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43 1.1316433346480113e+00 1.8319724981366828e-01 -5.5898271604147332e-01
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44 5.5889273038048737e-01 8.8041312264921745e-01 3.4955044314737682e-01
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45 3.3430620322843434e+00 3.5313991497815123e-01 -1.1569589542118532e+00
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46 -3.6149781281961069e+00 6.5164580687961173e+00 -5.2150521432106514e+00
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47 9.4289751736799332e-01 -7.5493583256778529e-01 -5.9703277588756754e-01
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48 -1.0351254888362169e+00 -1.6064123120606622e+00 1.0928015294629903e-01
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49 -5.5396348052819100e-01 -9.6219620467544717e-02 -2.7002439840435759e+00
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50 -1.4230413604720668e-01 9.9949989127967187e-01 -1.0208667027739642e+00
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51 4.0260347553297775e+00 -2.7092363330661420e+00 4.2163103565049731e+00
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52 1.5014049017371378e+00 -3.2543162578864432e-01 -3.2804850620113690e-01
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53 -2.7576475211158806e+00 3.5778880455472803e+00 -3.9634126284559739e+00
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54 -1.7747042614438060e+00 1.9611723222936202e+00 -2.2286537149711774e+00
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55 -7.0961411904806315e-01 1.7930263654460663e+00 -1.0103406695277632e+00
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56 -1.2555251271044243e+00 -2.6388664033178353e+00 6.0588514885091604e-01
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57 4.8145762540712084e-01 5.2468545137975810e-02 -1.2118211778405148e+00
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58 -3.4694058897032376e-01 -5.7441401293929450e-01 -1.0787871369640367e+00
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59 -1.3396085055318709e+00 3.1539675285445645e-01 -2.8946834728313148e-01
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60 -1.2379671513099984e-01 -5.1727876413981821e-01 -7.3649497602094284e-03
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61 4.7619944721043755e-01 1.1605170517221104e+00 -5.6890430461321161e-02
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62 -2.6435363946227447e-01 8.6148926212607924e-01 5.0426612977179008e-01
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63 -9.1855671177225018e-01 3.7209804640882943e-01 1.3718520221233417e+00
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64 -2.0776194241579457e-01 -1.6779892537766616e-01 2.9221070734089666e-01
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...
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