diversify exponents in mie/cut test
This commit is contained in:
Axel Kohlmeyer
@ -1,6 +1,6 @@
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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: Fri Jul 31 12:10:52 202
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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@ -11,84 +11,84 @@ post_commands: ! |
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input_file: in.fourmol
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pair_style: mie/cut 8.0
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pair_coeff: ! |
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1 1 0.02 2.5 12 6
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2 2 0.005 1.0 12 6
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2 4 0.005 0.5 12 6
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3 3 0.02 3.2 12 6
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4 4 0.015 3.1 12 6
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5 5 0.015 3.1 12 6
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1 1 0.02 2.5 11.5 5.5
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2 2 0.005 1.0 12.1 6.1
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2 4 0.005 0.5 9.9 4.5
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3 3 0.02 3.2 12.0 6.0
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4 4 0.015 3.1 12.0 6.0
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5 5 0.015 3.1 10.0 4.0
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extract: ! |
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epsilon 2
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sigma 2
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gamR 2
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gamA 2
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natoms: 29
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init_vdwl: 749.23722617441
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init_vdwl: 572.65241169595
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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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1.5112451012221711e+03 1.6108090633309916e+03 3.6313538023188962e+03 -6.4519502381294672e+02 -7.6958115438443343e+01 5.2466156989449894e+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 -5.8786571485479342e+01 1.8079827320037572e+02 3.1108122148297724e+02
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2 1.6574996599907652e+02 1.3639265892510775e+02 -1.9508174911047740e+02
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3 -1.0556575177787515e+02 -3.0729492394021275e+02 -1.1643018530218110e+02
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4 -6.9158847940436274e+00 1.8664536146166713e+00 -4.9177442130271061e+00
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5 -2.2248911785940653e+00 -3.6055135301391625e+00 1.0645222793281134e+01
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6 -6.4739901889394866e+02 7.4789819096880626e+02 8.8208297564676764e+02
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7 4.2919652255963356e+01 -2.5769485911509145e+02 -1.3268558183204348e+03
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8 8.9866897586934840e+01 -1.0626205537451992e+02 2.2132900964911838e+02
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9 8.2981710277616131e+01 8.9392264033153111e+01 3.6724719266511363e+02
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10 4.1798278249930138e+02 -4.7681101220557474e+02 -1.4267988158912885e+02
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11 -2.0577291614058821e+00 -5.1770783338667874e+00 -8.4596450760102062e+00
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12 1.2337038002060897e+01 6.4169814744056826e+00 -4.9357284141731874e+00
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13 7.1191539550966878e+00 -2.8226358529509912e+00 -1.3071562684536020e-01
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14 -2.9736757302518346e+00 6.0252756310798461e-01 -7.6831662329025932e+00
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15 -1.7791849135049803e-01 7.4570683924340813e+00 2.6470427995260137e+00
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16 3.5794281297583314e+02 -2.5516822690129456e+02 -9.2142059046624001e+02
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17 -3.5076369676215467e+02 2.4403684457822652e+02 9.3354755530799275e+02
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18 -1.8951126964912624e-02 -3.3993774502566194e-02 3.1533886412968185e-02
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19 3.8800476434765256e-04 -2.7384118126890476e-04 1.9063062358782470e-03
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20 -1.0827812240089239e-03 -1.1248902198540479e-03 4.6233482511654996e-04
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21 -2.9561501874580159e+01 -3.3892173691417348e+01 9.4342070297487950e+01
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22 -4.5192259597879939e+01 -1.0951488661627819e+01 -7.0902011595602801e+01
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23 7.4740580624735912e+01 4.4858870593803836e+01 -2.3426093582270489e+01
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24 1.5723489061598853e+01 -8.8155103130920935e+01 4.7060897039215362e+01
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25 -6.2263260825297202e+01 1.0021822827689149e+01 -5.2346230791335181e+01
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26 4.6527181452726950e+01 7.8119145678909035e+01 5.2589263025731130e+00
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27 2.0888442237096100e+01 -9.4688431023944986e+01 3.7478527939720465e+01
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28 -7.4711699859811475e+01 3.2108421478054176e+01 -5.0551006653560087e+01
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29 5.3833799408056237e+01 6.2589370938775232e+01 1.3066022522941514e+01
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run_vdwl: 131.819620520303
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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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5.2376360693642835e+02 5.7808495843346577e+02 4.5321969785624492e+02 -2.2533910749543824e+02 2.5446238074471928e+01 9.3000624407488445e+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 1.5269882261159061e+01 8.5457734305401502e+01 6.0203135045526906e+01
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2 1.7309256021708190e+01 1.3327906939297119e+01 -2.0973172027242693e+01
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3 -1.1348668391073240e+02 -1.6907934425683319e+01 8.8304974127351166e+00
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4 -7.2611685656686955e+00 2.5440247467996895e+00 -5.2310253850736599e+00
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5 -1.6331788851006233e+00 -2.4563580828052327e+00 9.1291658252154164e+00
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6 -3.6304751097556647e+01 3.5989039476331882e+01 -6.1606249993575794e+01
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7 4.4576729445436856e+00 -1.3824126675019009e+01 -5.7320638969633400e+01
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8 -1.2611247591832864e+01 1.9534487230325507e+01 7.5227958247422706e+01
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9 9.2896774614026967e+00 1.0731713246245308e+01 4.1288720638654937e+01
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10 9.4327776819515861e+01 -1.0894475298691272e+02 -5.8475394508772112e+01
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11 -4.5695652120382260e+00 -6.5415420663552508e+00 -1.2704215257635372e+01
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12 1.0795905949967926e+01 7.6703950291745073e+00 -5.7682240949128900e+00
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13 6.4628140331599777e+00 -2.4523641841992529e+00 -9.5484896445262660e-02
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14 -2.4700568763322290e+00 3.9611003778965026e-01 -6.3058734689697280e+00
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15 -3.3806295897988964e-01 7.1471351946850925e+00 2.6960805597741961e+00
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16 4.0160220118648304e+01 -4.5015800901539421e+01 -2.2343490283291196e+01
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17 -1.9362591683165103e+01 1.3367106544264416e+01 5.3433992362426636e+01
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18 -1.8269471792509578e-02 -3.2492174873532322e-02 3.0338390664931467e-02
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19 3.2503350050501191e-04 -2.8639278101074735e-04 1.8513053603820379e-03
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20 -9.6205495509295920e-04 -1.0114694627461503e-03 4.4443061856092806e-04
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21 -1.2403203032317574e+01 -1.3904861539263642e+01 4.2624743908416868e+01
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22 -2.0606176232885055e+01 -5.1765533341392338e+00 -3.2178356967253826e+01
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23 3.2995214962355504e+01 1.9097540785043826e+01 -1.0431241015469915e+01
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24 1.2353976144502097e+01 -4.1826884116759601e+01 2.5796189871409752e+01
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25 -3.3536020084019192e+01 5.3434177835053038e+00 -2.8542923861815211e+01
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26 2.1168768190727246e+01 3.6468979949788483e+01 2.7194251563161034e+00
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27 6.7596879628888722e+00 -4.2934067896212120e+01 1.4454254639022803e+01
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28 -3.0946671037079934e+01 1.3715958306415276e+01 -2.0695277777595567e+01
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29 2.4197430790376114e+01 2.9227486670938596e+01 6.2347707141212778e+00
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...
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