forked from lijiext/lammps
add tests for eam/cd and eim
This commit is contained in:
Axel Kohlmeyer
parent
7f699e9233
commit
29bd22a7ea
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@ -0,0 +1,90 @@
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---
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lammps_version: 5 May 2020
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date_generated: Tue May 26 20:03:05 202
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epsilon: 5e-12
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prerequisites: ! |
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pair eam/cd
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pre_commands: ! ""
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post_commands: ! |
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change_box all x final 0 10 y final 0 10 z final 0 10
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input_file: in.metal
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pair_style: eam/cd
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pair_coeff: ! |
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* * FeCr.cdeam Fe Cr
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extract: ! ""
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natoms: 32
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init_vdwl: -77.4194811493259
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init_coul: 0
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init_stress: ! |2-
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2.9506366554526057e+01 2.9183156291462467e+01 2.2317338076293908e+01 7.8583791220531909e+00 -9.3405164902515037e-01 8.4666514895851674e-01
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init_forces: ! |2
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8 -2.4869435740552553e-01 -1.5298234036351193e+00 -5.6136782868493929e-01
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11 -7.8479707378783470e-01 -6.2993144003952650e-01 6.3942912806742538e-02
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13 5.1991737344816569e-01 6.7753655352037012e-01 -4.2253607965493278e-01
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18 -3.9298044850749392e+00 -1.5616705686457237e+00 -1.9169690454319406e+00
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29 1.4880693724627443e+00 3.4962901394738459e+00 -3.6870129713529731e-01
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4 4.2543046025430409e-01 -9.7237717899675247e-01 -9.7112607187150968e-01
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9 -4.2108161421119106e-01 -2.9949246698097637e-01 -9.3932212660285425e-02
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15 -7.7157402671072195e-01 1.5433523699023526e+00 -1.1154686038399619e+00
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22 -2.8479665623063127e-01 -2.0662756239881088e+00 8.5531412410115235e-02
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25 2.5703560958845761e+00 1.5017045624035867e+00 -1.2891287546837082e-01
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3 -9.4232987410053415e-01 1.1082132149610051e+00 -6.0528613124462960e-01
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10 -2.8152383871264947e-01 -1.1137434307914110e-01 -7.1867606993919331e-01
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16 2.3792194263108479e+00 -1.1517250843115308e+00 -8.5608007405620912e-01
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21 1.5557741490667962e+00 1.8190718432784665e+00 1.1512890981095971e+00
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26 -1.5195238476052606e+00 -1.6777841889809055e+00 1.0403478088066254e+00
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7 -1.1000745798633114e+00 1.2927057431364277e+00 -5.4805856173194900e-01
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12 1.6023499560633787e+00 -9.5043452748253199e-01 -5.8226183937413556e-01
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17 4.6467342830101427e-01 1.9805101621906501e-01 9.4641157980653201e-01
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30 -4.8386802956274799e-01 6.7845093285518510e-01 -7.2822185494105651e-01
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2 -9.3562102233278960e-02 -2.0977652324515267e-01 5.1464533928502443e-01
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19 -2.4665950272560591e+00 -3.1433327291758499e+00 3.7009700107251525e-01
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24 4.6118802386737405e+00 2.0928298665322882e+00 2.3386437310926214e+00
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27 1.9709040039987280e-01 3.7130939148074776e-01 7.8317006742477602e-02
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6 -5.6200074403259270e-01 6.4688841767185601e-01 -5.0452500733301775e-01
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20 5.4305126854535335e-01 -4.8099876642087785e-01 3.1812577373055106e-01
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31 -8.5629870279800413e-01 -1.3626475979016444e+00 2.4555267483126282e+00
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5 -7.4535085385239097e-01 5.6462642558947163e-01 5.0796479526966876e-01
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28 -3.6511047426411991e-01 2.5754364039640887e-01 1.2582168570354349e-01
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32 -2.6135587355983043e+00 -1.5330500443455732e+00 -6.7557011932914857e-01
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1 3.7884586394600017e-01 -1.7372479601338930e-02 -2.2874857959711478e-01
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14 4.9549568226318896e-01 -4.1181460409607018e-01 1.3866568249615758e+00
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23 1.2383913076801136e+00 1.8613074535057481e+00 -3.5687946581652624e-01
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run_vdwl: -77.65496555698
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run_coul: 0
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run_stress: ! |2-
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2.8585743222299783e+01 2.8300763599883620e+01 2.1800410375921810e+01 7.4500400291680950e+00 -1.0636039604288940e+00 8.4740666819864296e-01
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run_forces: ! |2
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8 -2.7151053004591208e-01 -1.5287399675025755e+00 -5.4534089864381885e-01
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11 -7.6679766845686814e-01 -6.3322365651311130e-01 4.7728049772552503e-02
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13 5.0939531182086928e-01 6.8413494991310242e-01 -4.2098815476105311e-01
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18 -3.6892936686513820e+00 -1.4556828938869788e+00 -1.8103278324839420e+00
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29 1.3407876110200074e+00 3.3111406589372017e+00 -3.3732975630652123e-01
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4 4.0807816914053147e-01 -9.4566550283660311e-01 -9.5348608946481239e-01
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9 -4.1823699825935307e-01 -3.0754071802614963e-01 -1.1183696132595670e-01
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15 -7.2508155408548902e-01 1.5144677531296626e+00 -1.0864955300224399e+00
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22 -2.2054525313872317e-01 -1.9984312218234146e+00 7.1900794989121525e-02
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25 2.4910528464915269e+00 1.4658890698067975e+00 -1.3869148162687062e-01
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3 -9.4063283702315814e-01 1.0775755551349597e+00 -5.9775647301115542e-01
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10 -2.5002184738752448e-01 -1.0198477234944650e-01 -6.6684588027858072e-01
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16 2.2898405388879040e+00 -1.1378953314614961e+00 -8.4272711131861044e-01
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21 1.4790878931837190e+00 1.7136887929621036e+00 1.1269633038157936e+00
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26 -1.4106451720861932e+00 -1.5618537601149505e+00 9.7574227521752288e-01
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7 -1.0741108869644040e+00 1.2831430885766124e+00 -5.4667017037232546e-01
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12 1.5816856488010231e+00 -9.1902882640923744e-01 -5.6535909175480059e-01
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17 4.7161383076462332e-01 1.9565174525684229e-01 9.3819195032752134e-01
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30 -4.5762456300468696e-01 6.6407205464735841e-01 -6.9428727830465098e-01
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2 -8.5490517434075847e-02 -2.1659172685616215e-01 5.0142370520318835e-01
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19 -2.3085159711941969e+00 -2.9612141261464395e+00 3.7188702337674601e-01
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24 4.2941840668820070e+00 1.9468832898802828e+00 2.2380972699887196e+00
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27 2.0890840531702448e-01 3.5786474239715432e-01 6.2130307644364287e-02
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6 -5.5245666180980457e-01 6.4138882034278044e-01 -4.8007835354561723e-01
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20 5.3179718158105560e-01 -4.7602396117212981e-01 3.0623145836571120e-01
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31 -8.1236514734795273e-01 -1.3407493053805772e+00 2.3754011704155875e+00
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5 -7.2493198432645400e-01 5.4807444983935638e-01 4.8889246609771136e-01
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28 -3.7176754911744125e-01 2.5654240520686689e-01 1.3306741973778954e-01
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32 -2.5983287754819857e+00 -1.4915067587850344e+00 -6.6646013114343972e-01
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1 3.4169448683529990e-01 -3.1004791972686529e-02 -2.4769580345365880e-01
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14 5.0573882893138455e-01 -3.8622187936633440e-01 1.3985322998607304e+00
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23 1.2244927661586273e+00 1.8328418245722449e+00 -3.2381249699480508e-01
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...
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@ -0,0 +1,90 @@
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---
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lammps_version: 5 May 2020
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date_generated: Tue May 26 21:02:07 202
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epsilon: 5.0e-13
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prerequisites: ! |
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pair eim
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pre_commands: ! ""
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post_commands: ! |
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change_box all x final 0 12 y final 0 12 z final 0 12
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input_file: in.metal
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pair_style: eim
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pair_coeff: ! |
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* * Na Li ffield.eim Li Na
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extract: ! ""
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natoms: 32
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init_vdwl: 156.973813987572
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init_coul: 0
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init_stress: ! |2-
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3.9849889936779880e+02 3.9964339700077471e+02 4.2394135449088486e+02 1.1463564258428973e+00 -1.0274413432821488e+01 -1.2970065269285907e+01
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init_forces: ! |2
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8 -2.8632005169579426e+00 -1.6766282379761009e+01 -8.1471344951824900e+00
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10 -4.8546946398502202e+00 -1.3790722326676514e+00 -1.3182700977635438e+01
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11 -1.0981906235035666e+01 -5.1015254568696760e+00 -2.5796201204013713e+00
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13 1.5877127067226078e+00 1.9219788099814936e+00 -1.1898492474856633e+01
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15 -2.6043922776971544e+00 5.3413920818526606e+00 -1.0199039019525202e+01
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16 9.7874817215382581e+00 -1.5640930463156417e+00 -6.6704345097904190e+00
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18 -1.8781447727003574e+01 -6.6630071844661121e+00 -1.0192218659089560e+01
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19 -8.3573166826006791e+00 -1.7180346896228524e+01 1.1259223718469038e+00
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22 1.3536487384998078e-01 -1.8377174710391476e+01 -3.4375187701989057e-01
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24 1.1702112629407399e+01 -2.4848776724901764e+00 8.8024800077902068e+00
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26 -8.1949807620733015e+00 -4.8970960289285559e+00 7.5536629924560534e+00
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27 -8.4464677543434741e-01 2.7187496116070875e+00 4.1344397017621617e+00
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28 -8.6900542631052939e+00 4.9817111409224157e+00 2.1532978415328961e+00
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29 -9.2375710858498161e-01 9.8618185495357658e+00 -1.1746348549053547e-01
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30 -4.4268691057672088e-01 1.8614184084637593e+00 -3.0635131466682086e+00
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31 3.1796191004214864e+00 -2.9038638862283421e+00 1.3534160908852291e+01
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32 -1.5023162437974118e+01 -1.0281185077172976e+00 1.4167924044403386e+00
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4 9.3349085217471437e+00 -1.2787267197039046e+01 -7.6473646661322343e+00
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9 3.4234677991506528e+00 -2.2025093327039980e-01 -9.0172545500186239e+00
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12 1.1263174501949301e+01 1.3836384497831720e+00 -6.2834767763588353e+00
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20 1.1686413089339482e+01 -6.7833853951212770e+00 5.1663329889591179e+00
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25 2.0519654777845975e+01 7.3223829469595536e+00 3.2684335271918572e+00
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3 -1.1101970578199474e+01 1.6991567119823866e+01 -4.2931181929953039e+00
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7 -2.1987726630646489e+00 1.0711163729951210e+01 -8.9882820833406658e+00
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21 3.8229744792438023e+00 1.2903312167530217e+01 7.6107607924495237e+00
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23 2.9632226502433872e+00 1.4845062813941942e+01 -3.6524486544817436e+00
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17 1.0466913935945506e+01 8.1533909235111164e+00 4.0039456239232676e+00
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2 -4.6058350759501634e+00 -1.7696222429563585e-01 1.2835247737947871e+01
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6 -1.9817602093898685e+00 -1.4698920165672564e+00 8.3864236036495630e+00
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14 3.3772891513336045e+00 -9.2509023857225525e+00 1.7056604095516764e+01
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5 -8.8100786145124399e+00 6.8938393850433055e+00 5.7845676003837783e+00
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1 8.0103535392720087e+00 3.1426920151730635e+00 3.4432414902845636e+00
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run_vdwl: 122.202735196696
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run_coul: 0
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run_stress: ! |2-
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3.4380556379381511e+02 3.4108042955292865e+02 3.6400846317693936e+02 4.9614126800758174e-01 -9.9439839758416682e+00 -1.1841677419289216e+01
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run_forces: ! |2
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8 -2.7659955642929752e+00 -1.3971135305951176e+01 -7.8342515967184339e+00
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10 -3.3257144845831861e+00 -5.8510594418036477e-01 -9.2686733430468120e+00
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11 -8.3892766023939860e+00 -3.0246878402629132e+00 -2.9027093347714379e+00
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13 9.0226620749142450e-01 1.0044404705860035e+00 -9.4069063946105551e+00
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15 -1.0208202060412843e+00 4.1422863614573080e+00 -9.0440067304128231e+00
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16 4.0045475207907701e+00 -1.6120893712409301e-01 -4.7527492142657453e+00
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18 -1.5811894747868804e+01 -5.7642264133192471e+00 -7.6690034686865598e+00
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19 -6.9307071966841525e+00 -1.4663516993961514e+01 1.0223899016280067e+00
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22 1.0600019847250368e+00 -1.5642060404695211e+01 -1.0267971561794753e+00
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24 8.2900528878653095e+00 -2.5851699687669250e+00 7.4423513246948509e+00
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26 -4.5801163729457857e+00 -1.3117973025687979e+00 1.8620718510196819e+00
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27 -1.0168776045802588e+00 5.7619619612797357e-01 4.0239087026639924e+00
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28 -9.5036762856329151e+00 4.7848406477520644e+00 2.8493906400405771e+00
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29 -1.3627559888275171e+00 7.3299392964025669e+00 -9.1918490541258902e-01
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30 7.3706368544374035e-01 3.7909839787461745e+00 -2.0812605330187393e+00
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31 2.5225616441946235e+00 -1.6842946688758833e+00 1.1333524346595516e+01
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32 -8.4661754089193586e+00 1.4669428094812473e+00 2.6279654608994747e+00
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4 8.1080116696133544e+00 -1.0789261354289245e+01 -6.7556421479437878e+00
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9 2.6889982519418596e+00 -4.7827118680275160e-01 -7.7051710490703158e+00
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12 8.4999192896356810e+00 2.4240920506421961e+00 -4.3101637900279632e+00
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20 1.0207174804826836e+01 -6.3154531879982176e+00 5.0243823168161867e+00
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25 1.7486205632839102e+01 6.2967785926326680e+00 2.4007943747602485e+00
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3 -7.8053297493962726e+00 1.1887214267198683e+01 -3.2460992289834332e+00
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7 -2.8549810374112694e-01 8.2282626857675218e+00 -6.4305323521837856e+00
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21 1.3382393279924647e+00 9.1670844574857036e+00 4.6483601255583356e+00
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23 5.9734107032207051e-01 1.0202156536638823e+01 -1.1235706443984697e+00
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17 7.9617411834294964e+00 5.6302197041026689e+00 2.0734601036697562e+00
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2 -4.1577550735915674e+00 -5.7865744963177157e-01 1.1523121453859590e+01
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6 -1.1774871337125217e+00 -1.2770796219367506e+00 7.4518654076934867e+00
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14 2.1079055275251330e+00 -5.3042488908894585e+00 1.3182185305943696e+01
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5 -5.9977109572586702e+00 5.0829170695584294e+00 4.3252899456557543e+00
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1 6.0857607918334917e+00 2.1218203466742889e+00 2.6856606282317652e+00
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...
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