add eam/he pair style to distribution
This commit is contained in:
Axel Kohlmeyer
89
unittest/force-styles/tests/atomic-pair-eam_he.yaml
Normal file
89
unittest/force-styles/tests/atomic-pair-eam_he.yaml
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@ -0,0 +1,89 @@
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---
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lammps_version: 24 Dec 2020
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date_generated: Wed Jan 13 22:16:02 202
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epsilon: 5e-12
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prerequisites: ! |
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pair eam/he
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.metal
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pair_style: eam/he
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pair_coeff: ! |
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* * PdHHe.eam.he Pd He
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extract: ! ""
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natoms: 32
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init_vdwl: -15.3146152609365
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init_coul: 0
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init_stress: ! |2-
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1.0127679615895376e+02 9.3559970433415444e+01 9.1432412459889193e+01 4.0035576925472673e+00 -9.7686923241135581e-01 2.8980241224200443e+00
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init_forces: ! |2
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1 1.2005847856522014e+00 2.2040396377071869e+00 -1.0711805842453261e+00
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2 -1.5935390465573379e-01 -8.3057674140080351e-01 3.5885201320339977e-01
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3 -8.3922102051696701e-02 4.1053523947712707e+00 3.2379570522514384e-01
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4 9.6680271004438867e-01 -6.0272944088190550e-01 1.7088406391974090e-01
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5 -1.5118032750014099e-01 4.8152982355843301e+00 -2.3396251503834162e-01
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6 6.9769996639420007e-01 2.1986594375389688e+00 3.7782787462812606e-01
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7 -1.9293747297385899e+00 2.3965302429887498e+00 5.3526894592078611e-01
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8 -5.7898968354416502e-01 -1.7424269600946102e-01 4.6553500563912831e-01
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9 -1.9170501143342826e+00 -1.5811474204082574e+00 -1.5153955037081890e+00
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10 -1.0389874633978984e+00 -1.0136677465869111e+00 -2.8606245342679020e+00
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11 -6.8937210559650852e-01 -4.9861949626741522e+00 1.7468278589450823e+00
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12 -1.0247245841335400e+00 -2.9144176183755111e+00 1.0162869145592908e+00
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13 8.8392380716960872e-01 -2.1032444766660849e-01 -4.5408294970791102e-01
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14 3.9708226038326155e-01 -7.8680161984030961e-01 -1.9977901194159892e-01
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15 -7.8687732774064545e-02 -2.1157301146984339e-01 3.4042801915998766e-01
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16 4.0325457730206029e+00 -2.3548979291247609e+00 9.2949967143894952e-01
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17 7.4997446543261548e-01 2.0845833390037725e+00 1.7238817466288217e+00
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18 -2.1412087035667221e-01 -5.6906054172322229e-01 -5.2781467006833294e-01
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19 -3.0256742141254084e-01 6.0688322127888294e-01 -9.1127162282408275e-02
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20 2.3174481031809935e-01 3.0892939020181726e-01 -3.7137738763066941e-01
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21 1.1702211057625094e+00 4.2920154821923315e+00 1.3460541385609648e+00
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22 3.8027613826247031e-02 4.3239633632972230e-01 -3.8188409283423194e-02
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23 1.4000432801696054e+00 1.0040601640391840e+00 -2.4122350019076917e+00
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24 -1.5604155772955447e-01 3.4572668285914510e-01 -2.8556703863036959e-01
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25 -2.9449464597969849e-01 -3.4630638648128692e-01 1.1805865362173559e-01
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26 -1.8108866036308173e+00 -1.8950909756776353e+00 3.3196635723271326e+00
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27 -7.7538420123902196e-01 -1.2937697587184989e+00 -9.6725767253143236e-01
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28 -3.5707629120214823e-01 -2.8995606245962768e-01 -1.2007211500278167e-01
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29 3.6987879522593697e-01 -4.9287949481541249e-01 5.4972323630766012e-02
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30 1.1712105233973889e-01 -6.9110122964840481e-01 9.5437848811806628e-02
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31 1.9388288555816860e-01 -2.0146460156127194e-01 -2.0863139798712499e-01
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32 -8.8731897202011578e-01 -3.3482718789714783e+00 -1.5659784019873610e+00
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run_vdwl: -15.3236335310355
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run_coul: 0
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run_stress: ! |2-
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1.0125543392557182e+02 9.3539230810233988e+01 9.1388997082229878e+01 4.0040941706030253e+00 -9.7826716756924303e-01 2.9018476991088571e+00
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run_forces: ! |2
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1 1.1949883047712304e+00 2.2060858143622002e+00 -1.0733885545165418e+00
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2 -1.5963527935293531e-01 -8.3496477000211577e-01 3.6354718487355586e-01
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3 -8.4458087648033864e-02 4.1335068175946956e+00 3.2562083254074076e-01
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4 9.7516402928123347e-01 -6.1050193540570252e-01 1.7035859794498676e-01
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5 -1.5399721579534215e-01 4.8120569088649683e+00 -2.3294021119313149e-01
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6 6.9813149221746262e-01 2.1977391468237610e+00 3.7752101367086355e-01
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7 -1.9335938530288574e+00 2.3989898112356141e+00 5.3226592065468015e-01
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8 -5.8346129298071359e-01 -1.7815682091755050e-01 4.6582930751668622e-01
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9 -1.9172329351091069e+00 -1.5829627245185132e+00 -1.5163042130781048e+00
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10 -1.0334176082685609e+00 -1.0148545000176199e+00 -2.8584769425899079e+00
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11 -6.8756244404382794e-01 -4.9891360565883884e+00 1.7443920243481270e+00
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12 -1.0236334662680082e+00 -2.9150791430800980e+00 1.0158839648906106e+00
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13 8.8312645129364897e-01 -2.1071143805836662e-01 -4.5244072317123446e-01
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14 3.9927871470591697e-01 -7.8979672016550584e-01 -2.0106817979273284e-01
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15 -7.8923521050882781e-02 -2.1032668862489418e-01 3.3903131601122610e-01
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16 4.0274555753165444e+00 -2.3555929271854597e+00 9.2684665883544881e-01
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17 7.5117151275169469e-01 2.0849083749786277e+00 1.7261549167735377e+00
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18 -2.1494836879728668e-01 -5.7509260272248663e-01 -5.3373034744908598e-01
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19 -3.0249976756523766e-01 6.0674463278548640e-01 -9.1809428603960672e-02
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20 2.3156742504597116e-01 3.0887145855490367e-01 -3.7127049070468199e-01
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21 1.1686499084188677e+00 4.2891627780548545e+00 1.3459230037755703e+00
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22 3.8179702424449569e-02 4.3243601345801236e-01 -3.8079863481504578e-02
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23 1.4067770990537660e+00 1.0070141778822215e+00 -2.4069585948142982e+00
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24 -1.5591693014836788e-01 3.4568121542161234e-01 -2.8546260901671355e-01
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25 -2.9429104311734711e-01 -3.4618233584978003e-01 1.1804410855998390e-01
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26 -1.8072996525588660e+00 -1.8933503719653344e+00 3.3208542120004427e+00
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27 -7.7461160804433704e-01 -1.2927908441630280e+00 -9.6864680654489232e-01
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28 -3.5780846246953718e-01 -2.8988724628268286e-01 -1.1924240028778682e-01
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29 3.6970648233559189e-01 -4.9268726775164107e-01 5.5185028378882096e-02
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30 1.1705695741665428e-01 -6.9122064837750197e-01 9.5592509524696681e-02
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31 1.9349589373949760e-01 -1.9991899011439837e-01 -2.0661879538790651e-01
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32 -8.9145801252527535e-01 -3.3499831182258872e+00 -1.5666124396675569e+00
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...
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90
unittest/force-styles/tests/atomic-pair-eam_he_real.yaml
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90
unittest/force-styles/tests/atomic-pair-eam_he_real.yaml
Normal file
@ -0,0 +1,90 @@
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---
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lammps_version: 24 Dec 2020
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date_generated: Wed Jan 13 22:16:02 202
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epsilon: 7.5e-12
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prerequisites: ! |
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pair eam/he
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pre_commands: ! |
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variable units index real
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post_commands: ! ""
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input_file: in.metal
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pair_style: eam/he
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pair_coeff: ! |
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* * PdHHe.eam.he Pd He
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extract: ! ""
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natoms: 32
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init_vdwl: -353.163435640974
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init_coul: 0
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init_stress: ! |2-
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2.3354985203865667e+03 2.1575442826183294e+03 2.1084816277194832e+03 9.2324238343315059e+01 -2.2527140800613445e+01 6.6830027278251166e+01
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init_forces: ! |2
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1 2.7686144278186653e+01 5.0826364063289034e+01 -2.4702012350837244e+01
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2 -3.6747885266547895e+00 -1.9153555643332677e+01 8.2753244342250110e+00
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3 -1.9352897465461538e+00 9.4671680061884146e+01 7.4669067263334208e+00
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4 2.2295001268309708e+01 -1.3899271805198000e+01 3.9406803293404700e+00
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5 -3.4863013501526918e+00 1.1104342091130563e+02 -5.3953040422049119e+00
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6 1.6089344262331657e+01 5.0702293693679884e+01 8.7129182164280419e+00
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7 -4.4492440494497494e+01 5.5265303098423985e+01 1.2343595755584241e+01
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8 -1.3351819967863772e+01 -4.0181322292175965e+00 1.0735492808756252e+01
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9 -4.4208228097061294e+01 -3.6462127564548197e+01 -3.4945852267642280e+01
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10 -2.3959621310073842e+01 -2.3375734739886113e+01 -6.5967572243087659e+01
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11 -1.5897299220341502e+01 -1.1498439326030027e+02 4.0282809435768357e+01
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12 -2.3630711483916183e+01 -6.7208070295011467e+01 2.3436134191253181e+01
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13 2.0383768267501306e+01 -4.8501972313137021e+00 -1.0471402111803629e+01
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14 9.1569349225997474e+00 -1.8144077307608963e+01 -4.6070136940518891e+00
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15 -1.8145823173352931e+00 -4.8789897980772752e+00 7.8504570168111005e+00
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16 9.2992719393484805e+01 -5.4305239084580101e+01 2.1434772718702309e+01
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17 1.7294822908857860e+01 4.8071636233680366e+01 3.9753659488339430e+01
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18 -4.9377448227825411e+00 -1.3122848506373817e+01 -1.2171696062028875e+01
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19 -6.9773708472871210e+00 1.3995060261579386e+01 -2.1014423910442734e+00
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20 5.3441625538361990e+00 7.1240813402889511e+00 -8.5641664449490893e+00
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21 2.6985941150269763e+01 9.8976233335854843e+01 3.1040747418937880e+01
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22 8.7693765199327156e-01 9.9712969013523196e+00 -8.8064568351232408e-01
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23 3.2285766664472092e+01 2.3154178611774061e+01 -5.5627463461007146e+01
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24 -3.5984039880587519e+00 7.9726471106807173e+00 -6.5853326871205784e+00
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25 -6.7912082138528707e+00 -7.9860153944650030e+00 2.7224973667181924e+00
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26 -4.1760039256471202e+01 -4.3701838304071202e+01 7.6553264473163750e+01
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27 -1.7880785366498504e+01 -2.9835040915646299e+01 -2.2305492953037302e+01
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28 -8.2343753100058397e+00 -6.6865459861976770e+00 -2.7689288915546530e+00
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29 8.5296080813687887e+00 -1.1366071741285882e+01 1.2676919627309815e+00
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30 2.7008757664122220e+00 -1.5937173770267322e+01 2.2008491889792485e+00
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31 4.4710457826753673e+00 -4.6458843160683996e+00 -4.8111545762194012e+00
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32 -2.0462062632899592e+01 -7.7212987730343386e+01 -3.6112321671970648e+01
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run_vdwl: -353.230598025017
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run_coul: 0
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run_stress: ! |2-
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2.3352018947327042e+03 2.1575803047701361e+03 2.1079997407908877e+03 9.2286943467903825e+01 -2.2591362673321409e+01 6.6981941401935686e+01
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run_forces: ! |2
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1 2.7570840184953529e+01 5.0878936563954468e+01 -2.4745193716885819e+01
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2 -3.6751057733124783e+00 -1.9167341173087838e+01 8.2931871358142466e+00
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3 -1.9458273195805660e+00 9.4745013001500453e+01 7.4613246126708113e+00
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4 2.2322999682742939e+01 -1.3910836126089546e+01 3.9444558071725182e+00
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5 -3.5611755339443869e+00 1.1098583048019351e+02 -5.3589546434886657e+00
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6 1.6098529359830774e+01 5.0681471667414634e+01 8.7065695410635300e+00
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7 -4.4532333454110486e+01 5.5329574524982760e+01 1.2275125678150991e+01
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8 -1.3365798458276837e+01 -4.0311665119688325e+00 1.0738893622536514e+01
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9 -4.4219909611484340e+01 -3.6506027825529728e+01 -3.4970646977778003e+01
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10 -2.3838805073020580e+01 -2.3388505371089686e+01 -6.5920271795280030e+01
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11 -1.5863107119046816e+01 -1.1501474143750076e+02 4.0236861649778703e+01
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12 -2.3597639915238879e+01 -6.7219256881236532e+01 2.3428611972869568e+01
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13 2.0372282061050672e+01 -4.8599967847476790e+00 -1.0435173423332810e+01
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14 9.1868968538149876e+00 -1.8180822851027013e+01 -4.6226879613716969e+00
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15 -1.8187982708833512e+00 -4.8633248636475823e+00 7.8331412550634454e+00
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16 9.2883964220226872e+01 -5.4312212635591663e+01 2.1376066838247318e+01
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17 1.7335571325471630e+01 4.8086629272887443e+01 3.9799611586568851e+01
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18 -4.9380025631152833e+00 -1.3140883981374724e+01 -1.2192856535881621e+01
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19 -6.9765790243039625e+00 1.3993117559236460e+01 -2.1082447485751517e+00
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20 5.3413030155749288e+00 7.1244381338347607e+00 -8.5630059362592803e+00
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21 2.6939069851048053e+01 9.8929039552947501e+01 3.1025635765431552e+01
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22 8.7771899094057326e-01 9.9759331856305540e+00 -8.7675403015085085e-01
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23 3.2451609933852048e+01 2.3224549699639688e+01 -5.5509981817200973e+01
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24 -3.5964621834607793e+00 7.9732311561843838e+00 -6.5839559665478173e+00
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25 -6.7879787318782503e+00 -7.9847098239766732e+00 2.7230073490545976e+00
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26 -4.1688921616984544e+01 -4.3653314583134815e+01 7.6583618010794297e+01
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27 -1.7863754347437737e+01 -2.9811723761490370e+01 -2.2339924855988965e+01
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28 -8.2430574229283415e+00 -6.6852368720976481e+00 -2.7583576098041354e+00
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29 8.5269603298722565e+00 -1.1364005508745327e+01 1.2731276160949609e+00
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30 2.6994843727982003e+00 -1.5940803816308822e+01 2.2046514286792602e+00
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31 4.4654048480426765e+00 -4.6271939008948024e+00 -4.7862215560852475e+00
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32 -2.0559378611212470e+01 -7.7265660088866639e+01 -3.6131658295360147e+01
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...
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