forked from lijiext/lammps
tweak potential parameters for better stability of test run
This commit is contained in:
Axel Kohlmeyer
parent
4c3dc9566c
commit
a4db52c30f
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@ -1,17 +1,17 @@
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---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:18 202
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lammps_version: 21 Jul 2020
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date_generated: Sat Aug 1 13:39:00 202
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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pair lj/cubic
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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pair_modify mix geometric
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input_file: in.fourmol
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pair_style: lj/cubic
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pair_coeff: ! |
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1 1 0.02 2.5
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1 1 0.02 2.0
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2 2 0.005 1.0
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2 4 0.005 0.5
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3 3 0.02 3.2
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@ -19,72 +19,72 @@ pair_coeff: ! |
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5 5 0.015 3.1
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extract: ! ""
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natoms: 29
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init_vdwl: 749.23722617441
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init_vdwl: 166.005266308562
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init_coul: 0
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init_stress: ! |2-
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2.1793857186503233e+03 2.1988957679770601e+03 4.6653994738862330e+03 -7.5956544622684294e+02 2.4751393539192360e+01 6.6652061873806701e+02
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4.5860676757908186e+02 4.8091912919212928e+02 1.0767204080701006e+03 -2.1005546139122362e+02 -2.9491286717936713e+00 1.6145675857120941e+02
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init_forces: ! |2
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1 -2.3333390274530558e+01 2.6994567613591141e+02 3.3272827850621582e+02
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2 1.5828554630423912e+02 1.3025008843536872e+02 -1.8629682358915147e+02
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3 -1.3528903744071795e+02 -3.8704313350789641e+02 -1.4568978426110141e+02
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4 -7.8711096705734178e+00 2.1350518625352004e+00 -5.5954532185292409e+00
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5 -2.5176757267276133e+00 -4.0521510680612858e+00 1.2152704057983797e+01
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6 -8.3190665562047559e+02 9.6394165349388834e+02 1.1509101492424436e+03
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7 5.8203416066164444e+01 -3.3609013622052356e+02 -1.7179626006587685e+03
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8 1.4451392646293456e+02 -1.0927476052490434e+02 3.9990594285329479e+02
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9 7.9156945283109010e+01 8.5273009784086454e+01 3.5032175698457490e+02
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10 5.3118875219106906e+02 -6.1040990846582008e+02 -1.8355872692632030e+02
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11 -2.3530157265571860e+00 -5.9077640075588898e+00 -9.6590723956614433e+00
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12 1.7527155197359406e+01 1.0633119514682475e+01 -7.9254397903886167e+00
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13 8.0986409580712841e+00 -3.2098088269317295e+00 -1.4896399871387664e-01
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14 -3.3852721291218528e+00 6.8636181224987958e-01 -8.7507190862837820e+00
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15 -2.0454999188607306e-01 8.4846165523012136e+00 3.0131615419840618e+00
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16 4.6326331471561195e+02 -3.3087730492363471e+02 -1.1893030175606582e+03
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17 -4.5334322060634037e+02 3.1554297967975316e+02 1.2058423415744448e+03
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18 -1.8862629870158503e-02 -3.3402022492930034e-02 3.1000492146377390e-02
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19 3.1843079948447594e-04 -2.3918628211596124e-04 1.7427252652160224e-03
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20 -9.9760831169755002e-04 -1.0209184785886856e-03 3.6910973051849135e-04
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21 -7.1566158640374354e+01 -8.1615716383825756e+01 2.2589571940670788e+02
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22 -1.0808840769631149e+02 -2.6193799449067580e+01 -1.6957912849816358e+02
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23 1.7964463850759611e+02 1.0782102722442450e+02 -5.6305812731665995e+01
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24 3.6591423637378945e+01 -2.1181597497621908e+02 1.1218307103182990e+02
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25 -1.4851496072162055e+02 2.3907129270267117e+01 -1.2485640694398953e+02
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26 1.1191134671510581e+02 1.8789783424990623e+02 1.2650143102803204e+01
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27 5.1810412832327984e+01 -2.2705468907750401e+02 9.0849153441059272e+01
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28 -1.8041315533250560e+02 7.7534079082878250e+01 -1.2206962452216491e+02
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29 1.2861063251415729e+02 1.4952718246094855e+02 3.1216040111076961e+01
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run_vdwl: 146.141845881934
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1 9.1849370411551270e+00 7.6268937957720553e+01 6.1726872441625311e+01
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2 2.2858712118514426e+01 1.8809274242266209e+01 -2.6905829837199740e+01
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3 -3.2016987482543328e+01 -9.4135849525427091e+01 -3.4799279593035926e+01
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4 -5.5341015869901478e-01 1.5206999898436971e-01 -3.9418368928369890e-01
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5 -1.8042057425348118e-01 -3.0459951056385326e-01 8.7068483241007189e-01
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6 -2.0038994438822397e+02 2.3344446299945159e+02 2.8487343926572851e+02
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7 8.0909912172413883e+00 -7.8410849891085633e+01 -4.3214084684451740e+02
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8 4.7943581255133857e+01 -2.1287511456246008e+01 1.4094503445180061e+02
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9 1.1447552368270737e+01 1.2328709806786962e+01 5.0656476982000299e+01
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10 1.3071496571967870e+02 -1.4589264560693914e+02 -4.4748155922123622e+01
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11 -1.6551880116149281e-01 -4.1534332040572380e-01 -6.8284765241715795e-01
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12 1.7721533626133388e+00 6.3456329073685158e-01 -8.2372301448028962e-01
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13 5.6789360334118277e-01 -2.2634410312439054e-01 -9.7536738055328392e-03
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14 -2.4337021468262635e-01 4.6659433642728905e-02 -6.1110664501270184e-01
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15 -2.1936997101927893e-02 5.9238263972968364e-01 2.1493099548264527e-01
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16 1.1121534968449923e+02 -7.8056927924992834e+01 -2.9249212971206231e+02
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17 -1.1020604609843586e+02 7.6481296254913858e+01 2.9430701446263464e+02
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18 -1.6570656719723909e-02 -2.7996966177077785e-02 2.6456326954440619e-02
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19 7.4243353115058947e-04 6.3524893127716046e-04 1.8675586277048476e-04
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20 -7.4243353115058947e-04 -6.3524893127716046e-04 -1.8675586277048476e-04
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21 -1.1415041486189516e+01 -1.3016363071591645e+01 3.6007276733401099e+01
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22 -1.7227422089792942e+01 -4.1746638094950628e+00 -2.7029162034499002e+01
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23 2.8642463575982458e+01 1.7191026881086707e+01 -8.9781146989020968e+00
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24 5.8150644491939154e+00 -3.3774314134628064e+01 1.7867788752379695e+01
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25 -2.3666545027773044e+01 3.8106021846559952e+00 -1.9896269873584632e+01
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26 1.7843812244577855e+01 2.9960339884741117e+01 2.0167430316952100e+00
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27 8.2825859209946024e+00 -3.6194570066818969e+01 1.4492694351988913e+01
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28 -2.8773892796642542e+01 1.2366374307374247e+01 -1.9468877181285176e+01
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29 2.0497044211022661e+01 2.3831279505404666e+01 4.9748677441078746e+00
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run_vdwl: 79.459582219472
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run_coul: 0
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run_stress: ! |2-
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6.2607996919539414e+02 6.7186287711451007e+02 4.8484814811319825e+02 -3.1994912366099993e+02 -2.8454570233694202e+01 1.2292177984785774e+02
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2.8197379297818031e+02 3.0260558095059764e+02 3.8765574362116956e+02 -1.0905901632823100e+02 3.0930722299390514e+01 5.9721064287049053e+01
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run_forces: ! |2
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1 1.2964030360656510e+01 8.0892418867139781e+01 6.0323172149265375e+01
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2 1.8550226580094343e+01 1.4016238769424406e+01 -2.2757523570742769e+01
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3 -2.4823737467155107e+02 1.0508780361006465e+02 8.6172398279574821e+01
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4 -8.6006926615992221e+00 3.1744204309217805e+00 -6.2092173142411182e+00
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5 -1.7308376123424425e+00 -2.5575751812921999e+00 1.0273464092969368e+01
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6 1.1683402508628048e+02 -9.8726787907693534e+01 -1.4208741286778547e+02
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7 3.8041576193059332e+00 -1.0704953187717335e+01 -4.2399881156863238e+01
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8 -1.9935816824605183e+01 1.9886802905972718e+01 5.5348113977772961e+01
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9 1.1205804476066335e+01 1.3198927883119472e+01 4.9879830769414433e+01
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10 6.4812481374149925e+01 -7.6374989222973383e+01 -7.5660087866976198e+01
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11 -6.2988690058862247e+00 -8.0952570407173248e+00 -1.6391410857465811e+01
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12 1.4369425068541616e+01 1.2193286964902716e+01 -8.2527851881139291e+00
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13 7.3377072957109331e+00 -2.7955027646062254e+00 -1.0299065890019726e-01
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14 -2.7952431407275968e+00 4.3888485898644758e-01 -7.1101001480669570e+00
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15 -3.9779897755537197e-01 8.1106017384425098e+00 3.0711122406901890e+00
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16 5.2787469706921414e+01 -6.7733540563012909e+01 1.5088305700997223e+01
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17 -1.4633172233841803e+01 1.0014125744838747e+01 4.0800214574133925e+01
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18 -1.8062200355604661e-02 -3.1579332593788222e-02 2.9610653727964883e-02
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19 2.5526683623032693e-04 -2.4264459877787570e-04 1.6746263982979498e-03
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20 -8.8300470444450951e-04 -9.1308555583455059e-04 3.5978615104468762e-04
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21 -9.9360349613693106e+00 -1.2017930751810615e+01 3.8871035002640411e+01
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22 -1.8317759630270601e+01 -4.4399932580014960e+00 -2.9440613848490948e+01
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23 2.8242488499993318e+01 1.6470731119742439e+01 -9.4179957751083716e+00
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24 1.2413321115135656e+01 -3.6423447910437126e+01 2.3794736840993508e+01
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25 -3.0031404252373655e+01 5.3796471699550121e+00 -2.5778429463380107e+01
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26 1.7604735840312014e+01 3.1032209060135433e+01 1.9586527866121384e+00
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27 3.4725372932416243e+00 -3.8995305110569163e+01 1.1703189641257278e+01
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28 -2.5472491016132231e+01 1.1754689301175528e+01 -1.7174778481945946e+01
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29 2.2007774610068502e+01 2.7247229536758095e+01 5.4673560754821722e+00
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1 5.7364816733270043e+00 4.8826091245220319e+01 4.0484055230609655e+01
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2 1.5152543625514337e+01 1.2330478535741458e+01 -1.7629500449007072e+01
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3 -2.1945576997338240e+01 -5.9228685158029649e+01 -2.2165382878034098e+01
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4 -5.5101442494614994e-01 1.6279902820586076e-01 -4.0083522160429147e-01
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5 -1.6314686953713331e-01 -2.7035079466371192e-01 8.3673889091302278e-01
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6 -1.0091977557231503e+02 9.9705750812750679e+01 2.7903332958229683e+01
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7 2.3325576535716728e+00 -1.8741937876977101e+01 -9.8326617643256895e+01
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8 7.4406947659069260e+00 -9.3083477405389781e-01 5.9587690755476338e+01
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9 9.2198929941443168e+00 1.0023247338277198e+01 4.0746752969806359e+01
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10 8.0632692845063744e+01 -9.0477073735512889e+01 -3.1328725861429071e+01
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11 -2.1251972838611299e-01 -4.3086218339213173e-01 -7.4767276338663180e-01
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12 1.6881949522637432e+00 6.7402869524616305e-01 -9.0424908298899653e-01
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13 5.3581867495519786e-01 -2.0297962207577527e-01 -7.9144916257942836e-03
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14 -2.1326514213286024e-01 3.2884447390125957e-02 -5.3175547144697932e-01
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15 -3.5029703079029570e-02 6.0353442532597712e-01 2.3165386387703416e-01
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16 3.1617401865739485e+01 -2.3194664672557987e+01 -8.0374807668659074e+01
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17 -3.0297787034018821e+01 2.1146243292953393e+01 8.2614363246853188e+01
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18 -1.6270158686193692e-02 -2.7332194137397819e-02 2.6134484038471462e-02
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19 4.5449712778471369e-04 3.9472342243307532e-04 1.0871666744021695e-04
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20 -4.5449712778471369e-04 -3.9472342243307532e-04 -1.0871666744021695e-04
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21 -8.2830369813115379e+00 -8.8565148940098286e+00 2.6034439647522099e+01
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22 -1.2775982418697025e+01 -3.2766248662529702e+00 -1.9601532969236267e+01
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23 2.1059019400008562e+01 1.2133139760262798e+01 -6.4329066782858337e+00
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24 7.2400848235609949e+00 -2.6724510040594957e+01 1.5960418840724049e+01
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25 -2.1148553033910595e+01 3.1132710884148063e+00 -1.7903420226707137e+01
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26 1.3900713253902822e+01 2.3607710307365942e+01 1.9310149243610120e+00
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27 5.4940239114605429e+00 -2.6311053976203734e+01 9.5893098426576113e+00
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28 -2.0254974355059364e+01 8.7487110559286130e+00 -1.3477284741487235e+01
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29 1.4766811979998725e+01 1.7565534755378685e+01 3.8867004920868924e+00
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...
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