add unit test for MLIAP SO3 descriptor
This commit is contained in:
Axel Kohlmeyer
156
unittest/force-styles/tests/manybody-pair-mliap_so3.yaml
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156
unittest/force-styles/tests/manybody-pair-mliap_so3.yaml
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@ -0,0 +1,156 @@
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---
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lammps_version: 27 May 2021
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date_generated: Sun Jun 13 17:44:07 2021
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epsilon: 5e-13
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skip_tests:
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prerequisites: ! |
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pair mliap
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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post_commands: ! ""
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input_file: in.manybody
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pair_style: mliap model nn Si.nn.mliap.model descriptor so3 Si.nn.mliap.descriptor
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pair_coeff: ! |
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* * Si Si Si Si Si Si Si Si
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extract: ! ""
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natoms: 64
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init_vdwl: -242.08541438097282
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init_coul: 0
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init_stress: ! |2-
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3.5856243389095512e+00 4.3178319509851431e+00 5.1450742391421338e+00 -2.3382445177587403e+00 6.3444541794487845e+00 9.1752299438021412e-01
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init_forces: ! |2
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1 -3.1962501950595823e-01 5.6761412892541685e-01 3.5767479262345103e-01
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2 -3.4055902237163499e-01 -3.3463048947437657e-01 -2.0463281550586621e-01
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3 1.0965493482185078e-01 1.1852119996899939e-02 -6.8690216469585785e-02
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4 -4.2917681710400246e-01 5.8785334295730940e-01 2.6944024734509658e-01
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5 -2.8480011500666280e-01 -2.4246371636263281e-02 2.6371880866650411e-02
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6 1.4478663596031660e-01 5.0373076788511817e-01 2.4754536884184455e-01
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7 -1.6648111143006419e-01 -2.1580818190690107e-01 4.5962059999665661e-01
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8 5.1793872208577641e-03 9.8258205721181310e-02 -2.1237239804032296e-01
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9 -2.2695156450444193e-01 -3.0886720222241792e-01 -3.3982471524904129e-01
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10 -5.4899280049504409e-02 -2.6361580602848766e-01 -4.6186547428794356e-01
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11 7.0822516902798582e-01 -6.5855726964151540e-01 6.8445843697172026e-01
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12 -9.3227603274412574e-01 -9.3228190927668686e-01 -7.6938876929731748e-01
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13 -3.0470726616180671e-01 8.0435103580644729e-01 -2.4756252000756823e-01
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16 3.0519311772485996e-01 2.8483674897946326e-01 1.2395992551492252e+00
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17 6.5956915047965214e-01 4.8254693346624744e-01 -5.2567354105831976e-01
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20 -9.7721019192374103e-01 1.9998108603209278e-01 8.6010353204828152e-02
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21 2.2013361219973313e-01 -1.2294990669541571e-01 -2.6697320196243068e-01
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22 -1.2285340017853370e+00 1.1690349275168264e+00 -1.4237226265347376e+00
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23 3.8898630617701757e-01 4.6455023282884689e-01 3.3423521635638376e-01
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24 3.8226040090622126e-01 2.9557989393434092e-01 5.5205109933714203e-01
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25 9.3521601977790650e-02 -1.6073416835582686e-02 1.3983336197196455e-01
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26 7.0434112329697054e-02 -2.1616954791777516e-02 1.1838121146432676e-01
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27 4.3053526631612626e-01 -1.8120315965038483e-01 3.2118273346822135e-01
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28 -8.5222587593901430e-02 2.5053534569095887e-01 8.4998194456908627e-01
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29 -5.2824806036659966e-01 3.7688334350435798e-01 -2.9342945950696531e-01
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30 -2.0630152439038446e-01 1.1742029257880499e-01 -1.5472597043542272e-01
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31 -1.5461602575510483e-01 1.7652146539226263e-01 -3.9084496119253777e-02
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32 -4.5837827660003577e-01 2.0385249301614106e-01 -1.2398969536978524e-01
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33 7.9471459720084048e-01 -6.9190694940632047e-01 8.3162926736539400e-01
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34 1.4890352006720189e-01 1.2051093068835445e-02 -1.4903892467477795e-02
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35 2.2834220821773751e-01 -1.2404653069908662e-01 4.7043869369199348e-01
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36 -6.0161946119659152e-02 -3.5011696674253306e-01 6.9827025926206300e-03
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37 -3.5755783353896464e-01 3.4293192644746495e-01 -3.3035510255109329e-01
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38 -1.5264515528290096e-01 -1.8578933375676593e-02 7.6231207427680664e-02
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39 5.0950710874938010e-01 -4.8343099863687994e-01 -5.9731921195378934e-01
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40 8.2087228191924311e-01 -5.8338727466140039e-01 -5.3577051746179449e-01
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41 -2.5932061784047694e-02 -1.2942331539744090e-01 -1.1369207362951550e-01
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42 -5.0930140389860812e-01 -2.4266141136226554e-01 -2.0947953649294865e-01
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43 8.5673434249355668e-02 -8.4351858143712588e-01 1.2348559495353699e-01
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44 5.2887927118716704e-01 -5.4060461346991406e-01 6.0878058062650675e-01
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45 -4.5189088028948604e-01 3.5848279996786603e-01 -6.0248253431181398e-01
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46 -3.3641633018653277e-01 -2.9706533294242637e-01 9.5865696396805256e-01
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47 4.4265361896830380e-01 3.4098141839855145e-01 2.7768582076458542e-01
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48 1.5550373308714810e-01 -8.0490292537712296e-02 -1.2140381247151916e-02
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49 -6.4126972948425498e-01 -8.1277048989772516e-01 -6.6088623870263008e-01
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50 6.9590856991288405e-02 3.2650008138931746e-01 -1.2981864462879661e-01
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51 -5.9079732678911834e-01 5.4485696856005095e-01 6.8471642407028899e-01
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52 1.2500943393870998e+00 -1.2483610604845263e+00 1.3764499435893642e+00
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53 7.5044082180665861e-01 7.1006339405720620e-01 6.8752933088770685e-01
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54 5.7790768581732632e-01 -6.0482253610873882e-01 -5.7995317962912973e-01
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55 4.4776151869164765e-01 -5.9219393004341692e-01 -6.9398818388834249e-01
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56 -7.4276087479339600e-02 3.8502591921562142e-02 -3.1482369726424059e-01
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57 -4.9028410280524036e-02 -5.8115359646338252e-02 -2.6774949685019013e-02
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58 3.7437462851140180e-01 -2.3858950328415252e-01 2.7176318794239890e-01
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59 7.5049664891509604e-01 6.0003203348980849e-01 -6.0606097897888678e-01
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60 -7.8027828178258207e-01 -1.0282777251742856e+00 -7.6957323203237027e-01
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61 -2.0704735890388715e-01 2.1426153130500308e-01 -1.7757121507272916e-01
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62 -4.9195674075326684e-01 5.5632927867395221e-01 -4.8501482619942371e-01
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63 4.0392077364288381e-01 -6.5683525718558333e-01 -3.5450072515244213e-01
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64 8.3136790206790612e-01 8.4030959270424599e-01 9.6744125066169429e-01
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run_vdwl: -242.07509367477505
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run_coul: 0
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run_stress: ! |2-
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3.6067334447532695e+00 4.3471333638967478e+00 5.1979080340147519e+00 -2.2917015647694656e+00 6.3545457412614894e+00 1.0105656026958723e+00
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run_forces: ! |2
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1 -3.2099025878012155e-01 5.6621647667818076e-01 3.5950167010603051e-01
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2 -3.4509776918969848e-01 -3.3867254821455528e-01 -2.0920538372184505e-01
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3 1.0531155735451671e-01 1.2386817647918189e-02 -6.5592214009213612e-02
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4 -4.2518309605527171e-01 5.8922044317041156e-01 2.6563467306378569e-01
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5 -2.8801072479776163e-01 -2.5766299821446889e-02 2.9057158897915637e-02
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6 1.5542359530932462e-01 5.0618090170742924e-01 2.5705162916056401e-01
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7 -1.6155636197369327e-01 -2.0933544079115984e-01 4.5528515616655318e-01
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8 2.4173198798722703e-03 9.8119054544594395e-02 -2.1160344210292820e-01
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9 -2.3309913937974988e-01 -3.1480594421707164e-01 -3.4564398106874977e-01
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10 -5.4522048631510535e-02 -2.6706654804162977e-01 -4.5324758936337878e-01
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11 7.0091421529942932e-01 -6.5161362710989634e-01 6.7911091706071092e-01
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23 3.9308015126728924e-01 4.6878338812272585e-01 3.4083333751850131e-01
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24 3.8760532137362280e-01 2.9510552152958136e-01 5.5074781186708821e-01
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26 6.9265560054146760e-02 -2.0314915486256999e-02 1.1931386929585183e-01
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27 4.3415121072825247e-01 -1.8687603495448388e-01 3.2487067605082509e-01
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28 -9.1871593618403344e-02 2.5620554100946658e-01 8.5286477941973227e-01
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29 -5.3071912525035825e-01 3.8001024033499603e-01 -2.9595616725714385e-01
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31 -1.5347742017717006e-01 1.7737371992520326e-01 -3.9100161388642633e-02
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32 -4.5523972305123062e-01 2.0385758964290804e-01 -1.2369373913464421e-01
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33 7.9087458324830917e-01 -6.9245678150703793e-01 8.3099119891416617e-01
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34 1.4802038008409366e-01 1.1906014937963626e-02 -1.4079337228309469e-02
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35 2.2885578071414028e-01 -1.2375478283251561e-01 4.7035167000612227e-01
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36 -6.6712338981015251e-02 -3.4784959749591643e-01 -8.2434566151845740e-04
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37 -3.5559876201572144e-01 3.4127522791063586e-01 -3.3119493923999893e-01
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38 -1.5190134438030195e-01 -1.7408563012483787e-02 7.7163920440187175e-02
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39 5.0793157466484662e-01 -4.8015243788901102e-01 -5.9618064615637467e-01
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40 8.3101665635822208e-01 -5.9096688016268673e-01 -5.4151897902038382e-01
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41 -2.2638462355541608e-02 -1.2687248931889569e-01 -1.1170657237550335e-01
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42 -5.1187405127087360e-01 -2.4900529137919386e-01 -2.1379948491741790e-01
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43 8.1549992649728023e-02 -8.4270445844787201e-01 1.1940335582923872e-01
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44 5.2979201238463836e-01 -5.4163495044340293e-01 6.0904604522603012e-01
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45 -4.5349498979959058e-01 3.5543802758009235e-01 -6.0071827959729118e-01
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46 -3.3812369451494262e-01 -2.9608077672407218e-01 9.6601486219971566e-01
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47 4.4432776315481021e-01 3.4106617818250651e-01 2.8018780396259058e-01
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48 1.5373759328615888e-01 -7.7559745424578372e-02 -1.1738256128522504e-02
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49 -6.5552433924923514e-01 -8.2962215224843339e-01 -6.8041757200528219e-01
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50 7.2009338943382531e-02 3.2345724726665581e-01 -1.3328856788416371e-01
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51 -6.0193053801934937e-01 5.5621389434911084e-01 6.9122096987900861e-01
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52 1.2542223217674440e+00 -1.2515674646711927e+00 1.3812983341667304e+00
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53 7.6517171556659869e-01 7.2661791257033292e-01 7.1045870262624977e-01
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54 5.7763188954157396e-01 -6.0585750515061210e-01 -5.7983327790970884e-01
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55 4.4244372609738386e-01 -5.8905832551910409e-01 -6.8763885072819386e-01
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56 -7.2489818842452189e-02 3.3901184340476273e-02 -3.1255337552350843e-01
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57 -5.0302123192962747e-02 -6.1405545784893767e-02 -2.7597409034218284e-02
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58 3.7360346515990828e-01 -2.3419685074330851e-01 2.6752706940536103e-01
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59 7.5732954986333467e-01 6.0665518776115368e-01 -6.0815520107330145e-01
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60 -7.9635276290536017e-01 -1.0415254996798184e+00 -7.8732107265558360e-01
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61 -2.0591458098965063e-01 2.1482058504135643e-01 -1.7680341681360623e-01
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62 -4.8938738154162575e-01 5.5387119501671334e-01 -4.8275712266641585e-01
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63 4.0721801666660368e-01 -6.6333065414791259e-01 -3.6112779273985718e-01
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64 8.4666802609774161e-01 8.5876008835428574e-01 9.8070536947452069e-01
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...
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