# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2020--Wang-J-Oh-S-H-Lee-B-J--Cu-Mo # implementation = 2020--Wang-J--Cu-Mo--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r Cu Cu Cu Mo Mo Mo 0.02 1.066119302e+03 8.796302140e+03 2.276616164e+03 0.04 1.004671343e+03 8.242457366e+03 2.160235913e+03 0.06 9.466267788e+02 7.722838275e+03 2.049347905e+03 0.08 8.918022675e+02 7.235343922e+03 1.943754070e+03 0.10 8.400241259e+02 6.778006403e+03 1.843249302e+03 0.12 7.911278289e+02 6.348980928e+03 1.747625753e+03 0.14 7.449575363e+02 5.946537037e+03 1.656675997e+03 0.16 7.013656434e+02 5.569050740e+03 1.570195320e+03 0.18 6.602123540e+02 5.214997416e+03 1.487983357e+03 0.20 6.213652762e+02 4.882945352e+03 1.409845221e+03 0.22 5.846990373e+02 4.571549822e+03 1.335592262e+03 0.24 5.500949197e+02 4.279547630e+03 1.265042534e+03 0.26 5.174405147e+02 4.005752059e+03 1.198021061e+03 0.28 4.866293938e+02 3.749048182e+03 1.134359941e+03 0.30 4.575607972e+02 3.508388487e+03 1.073898336e+03 0.32 4.301393384e+02 3.282788794e+03 1.016482386e+03 0.34 4.042747233e+02 3.071324438e+03 9.619650565e+02 0.36 3.798814842e+02 2.873126686e+03 9.102059551e+02 0.38 3.568787271e+02 2.687379382e+03 8.610711154e+02 0.40 3.351898925e+02 2.513315795e+03 8.144327675e+02 0.42 3.147425278e+02 2.350215658e+03 7.701691002e+02 0.44 2.954680718e+02 2.197402387e+03 7.281640185e+02 0.46 2.773016506e+02 2.054240465e+03 6.883069030e+02 0.48 2.601818831e+02 1.920132982e+03 6.504923722e+02 0.50 2.440506975e+02 1.794519323e+03 6.146200503e+02 0.52 2.288531569e+02 1.676872995e+03 5.805943417e+02 0.54 2.145372935e+02 1.566699574e+03 5.483242134e+02 0.56 2.010539522e+02 1.463534788e+03 5.177229852e+02 0.58 1.883566414e+02 1.366942701e+03 4.887081275e+02 0.60 1.764013925e+02 1.276514009e+03 4.612010692e+02 0.62 1.651466258e+02 1.191864442e+03 4.351270118e+02 0.64 1.545530237e+02 1.112633254e+03 4.104147533e+02 0.66 1.445834110e+02 1.038481804e+03 3.869965190e+02 0.68 1.352026404e+02 9.690922269e+02 3.648078001e+02 0.70 1.263774848e+02 9.041661740e+02 3.437872004e+02 0.72 1.180765349e+02 8.434236374e+02 3.238762892e+02 0.74 1.102701022e+02 7.866018390e+02 3.050194609e+02 0.76 1.029301271e+02 7.334541878e+02 2.871638024e+02 0.78 9.603009145e+01 6.837492990e+02 2.702589651e+02 0.80 8.954493648e+01 6.372700716e+02 2.542570437e+02 0.82 8.345098412e+01 5.938128214e+02 2.391124607e+02 0.84 7.772586304e+01 5.531864657e+02 2.247818558e+02 0.86 7.234843836e+01 5.152117563e+02 2.112239810e+02 0.88 6.729874510e+01 4.797205598e+02 1.983996001e+02 0.90 6.255792513e+01 4.465551794e+02 1.862713933e+02 0.92 5.810816742e+01 4.155677188e+02 1.748038661e+02 0.94 5.393265147e+01 3.866194835e+02 1.639632622e+02 0.96 5.001549371e+01 3.595804184e+02 1.537174810e+02 0.98 4.634169675e+01 3.343285793e+02 1.440359985e+02 1.00 4.289710128e+01 3.107496359e+02 1.348897919e+02 1.02 3.966834060e+01 2.887364053e+02 1.262512683e+02 1.04 3.664279741e+01 2.681884132e+02 1.180941960e+02 1.06 3.380856311e+01 2.490114819e+02 1.103936396e+02 1.08 3.115439903e+01 2.311173427e+02 1.031258973e+02 1.10 2.866969994e+01 2.144232725e+02 9.626844247e+01 1.12 2.634445932e+01 1.988517521e+02 8.979986680e+01 1.14 2.416923662e+01 1.843301448e+02 8.369982653e+01 1.16 2.213512620e+01 1.707903951e+02 7.794899129e+01 1.18 2.023372794e+01 1.581687453e+02 7.252899523e+01 1.20 1.845711944e+01 1.464054697e+02 6.742239051e+01 1.22 1.679782971e+01 1.354446246e+02 6.261260288e+01 1.24 1.524881423e+01 1.252338136e+02 5.808388952e+01 1.26 1.380343142e+01 1.157239677e+02 5.382129869e+01 1.28 1.245542035e+01 1.068691377e+02 4.981063141e+01 1.30 1.119887958e+01 9.862630088e+01 4.603840492e+01 1.32 1.002824727e+01 9.095517796e+01 4.249181781e+01 1.34 8.938282281e+00 8.381806218e+01 3.915871692e+01 1.36 7.924046279e+00 7.717965859e+01 3.602756569e+01 1.38 6.980886890e+00 7.100693319e+01 3.308741408e+01 1.40 6.104421696e+00 6.526897133e+01 3.032786991e+01 1.42 5.290523137e+00 5.993684489e+01 2.773907152e+01 1.44 4.535304216e+00 5.498348752e+01 2.531166182e+01 1.46 3.835104999e+00 5.038357768e+01 2.303676348e+01 1.48 3.186479836e+00 4.611342878e+01 2.090595535e+01 1.50 2.586185291e+00 4.215088618e+01 1.891125002e+01 1.52 2.031168730e+00 3.847523055e+01 1.704507243e+01 1.54 1.518557536e+00 3.506708715e+01 1.530023949e+01 1.56 1.045648921e+00 3.190834081e+01 1.366994071e+01 1.58 6.099002925e-01 2.898205611e+01 1.214771974e+01 1.60 2.089201644e-01 2.627240254e+01 1.072745679e+01 1.62 -1.595404379e-01 2.376458435e+01 9.403351934e+00 1.64 -4.975960891e-01 2.144477468e+01 8.169909137e+00 1.66 -8.072346254e-01 1.930005389e+01 7.021921148e+00 1.68 -1.090324380e+00 1.731835165e+01 5.954455052e+00 1.70 -1.348621014e+00 1.548839270e+01 4.962838546e+00 1.72 -1.583773967e+00 1.379964598e+01 4.042646876e+00 1.74 -1.797332555e+00 1.224227694e+01 3.189690397e+00 1.76 -1.990751717e+00 1.080710285e+01 2.400002744e+00 1.78 -2.165397461e+00 9.485550923e+00 1.669829562e+00 1.80 -2.322551999e+00 8.269619019e+00 9.956177863e-01 1.82 -2.463418602e+00 7.151838882e+00 3.740054358e-01 1.84 -2.589126199e+00 6.125241655e+00 -1.981881025e-01 1.86 -2.700733716e+00 5.183325584e+00 -7.239713217e-01 1.88 -2.799234188e+00 4.320025748e+00 -1.206189396e+00 1.90 -2.885558643e+00 3.529685715e+00 -1.647532554e+00 1.92 -2.960579784e+00 2.807030984e+00 -2.050544034e+00 1.94 -3.025115463e+00 2.147144116e+00 -2.417627647e+00 1.96 -3.079931974e+00 1.545441432e+00 -2.751054944e+00 1.98 -3.125747156e+00 9.976512097e-01 -3.052972000e+00 2.00 -3.163233334e+00 4.997932499e-01 -3.325405841e+00 2.02 -3.193020083e+00 4.815976312e-02 -3.570270497e+00 2.04 -3.215696845e+00 -3.607025274e-01 -3.789372722e+00 2.06 -3.231815382e+00 -7.300091290e-01 -3.984417384e+00 2.08 -3.241892089e+00 -1.062753441e+00 -4.157012547e+00 2.10 -3.246410168e+00 -1.361721399e+00 -4.308674283e+00 2.12 -3.245821660e+00 -1.629505158e+00 -4.440831235e+00 2.14 -3.240549353e+00 -1.868515883e+00 -4.554828969e+00 2.16 -3.230988569e+00 -2.080995685e+00 -4.651934142e+00 2.18 -3.217508833e+00 -2.269028769e+00 -4.733338525e+00 2.20 -3.200455428e+00 -2.434551837e+00 -4.800162903e+00 2.22 -3.180150852e+00 -2.579363804e+00 -4.853460867e+00 2.24 -3.156896181e+00 -2.705134861e+00 -4.894222517e+00 2.26 -3.130972333e+00 -2.813414953e+00 -4.923378074e+00 2.28 -3.102641259e+00 -2.905641693e+00 -4.941801390e+00 2.30 -3.072147051e+00 -2.983147780e+00 -4.950313350e+00 2.32 -3.039716987e+00 -3.047167933e+00 -4.949685147e+00 2.34 -3.005562503e+00 -3.098845399e+00 -4.940641394e+00 2.36 -2.969880120e+00 -3.139238046e+00 -4.923863078e+00 2.38 -2.932852305e+00 -3.169324085e+00 -4.899990301e+00 2.40 -2.894648295e+00 -3.190007419e+00 -4.869624827e+00 2.42 -2.855424875e+00 -3.202122651e+00 -4.833332400e+00 2.44 -2.815327112e+00 -3.206439758e+00 -4.791644849e+00 2.46 -2.774489064e+00 -3.203668443e+00 -4.745061975e+00 2.48 -2.733034443e+00 -3.194462174e+00 -4.694053237e+00 2.50 -2.691077258e+00 -3.179421928e+00 -4.639059252e+00 2.52 -2.648722425e+00 -3.159099642e+00 -4.580493134e+00 2.54 -2.606066348e+00 -3.134001412e+00 -4.518741691e+00 2.56 -2.563197478e+00 -3.104590442e+00 -4.454166511e+00 2.58 -2.520196842e+00 -3.071289784e+00 -4.387104947e+00 2.60 -2.477138553e+00 -3.034484904e+00 -4.317871029e+00 2.62 -2.434090290e+00 -2.994526105e+00 -4.246756312e+00 2.64 -2.391113758e+00 -2.951730845e+00 -4.174030670e+00 2.66 -2.348265121e+00 -2.906385998e+00 -4.099943019e+00 2.68 -2.305595413e+00 -2.858750090e+00 -4.024721995e+00 2.70 -2.263150925e+00 -2.809055539e+00 -3.948576524e+00 2.72 -2.220973570e+00 -2.757510935e+00 -3.871696296e+00 2.74 -2.179101221e+00 -2.704303372e+00 -3.794252072e+00 2.76 -2.137568031e+00 -2.649600846e+00 -3.716395780e+00 2.78 -2.096404727e+00 -2.593554709e+00 -3.638260310e+00 2.80 -2.055638886e+00 -2.536302183e+00 -3.559958889e+00 2.82 -2.015295184e+00 -2.477968884e+00 -3.481583878e+00 2.84 -1.975395634e+00 -2.418671343e+00 -3.403204746e+00 2.86 -1.935959798e+00 -2.358519466e+00 -3.324864872e+00 2.88 -1.897004982e+00 -2.297618883e+00 -3.246576671e+00 2.90 -1.858546414e+00 -2.236073129e+00 -3.168314255e+00 2.92 -1.820597413e+00 -2.173985591e+00 -3.090002472e+00 2.94 -1.783169529e+00 -2.111461178e+00 -3.011500521e+00 2.96 -1.746272688e+00 -2.048607645e+00 -2.932577388e+00 2.98 -1.709915307e+00 -1.985536546e+00 -2.852874862e+00 3.00 -1.674104413e+00 -1.922363778e+00 -2.771851641e+00 3.02 -1.638845741e+00 -1.859209715e+00 -2.688698935e+00 3.04 -1.604143831e+00 -1.796198929e+00 -2.602214110e+00 3.06 -1.570002114e+00 -1.733459531e+00 -2.510616230e+00 3.08 -1.536422990e+00 -1.671122171e+00 -2.411292249e+00 3.10 -1.503407905e+00 -1.609318760e+00 -2.300493973e+00 3.12 -1.470957416e+00 -1.548180966e+00 -2.173108756e+00 3.14 -1.439071257e+00 -1.487838588e+00 -2.022879901e+00 3.16 -1.407748400e+00 -1.428417856e+00 -1.843886616e+00 3.18 -1.376987113e+00 -1.370039749e+00 -1.634309765e+00 3.20 -1.346785008e+00 -1.312818412e+00 -1.402088210e+00 3.22 -1.317139101e+00 -1.256859703e+00 -1.167922766e+00 3.24 -1.288045852e+00 -1.202259950e+00 -9.590249226e-01 3.26 -1.259501216e+00 -1.149104939e+00 -7.954735071e-01 3.28 -1.231500687e+00 -1.097469153e+00 -6.815344521e-01 3.30 -1.204039338e+00 -1.047415290e+00 -6.085648535e-01 3.32 -1.177111863e+00 -9.989940277e-01 -5.633671438e-01 3.34 -1.150712612e+00 -9.522440544e-01 -5.343677583e-01 3.36 -1.124835632e+00 -9.071923173e-01 -5.137464922e-01 3.38 -1.099474695e+00 -8.638544766e-01 -4.970765827e-01 3.40 -1.074623335e+00 -8.222355253e-01 -4.821909738e-01 3.42 -1.050274876e+00 -7.823305416e-01 -4.681613801e-01 3.44 -1.026422459e+00 -7.441255397e-01 -4.546377665e-01 3.46 -1.003059072e+00 -7.075983852e-01 -4.415020446e-01 3.48 -9.801775716e-01 -6.727197440e-01 -4.287160338e-01 3.50 -9.577707074e-01 -6.394540386e-01 -4.162651077e-01 3.52 -9.358311423e-01 -6.077603882e-01 -4.041405775e-01 3.54 -9.143514721e-01 -5.775935151e-01 -3.923350744e-01 3.56 -8.933242436e-01 -5.489046011e-01 -3.808415412e-01 3.58 -8.727419707e-01 -5.216420868e-01 -3.696530527e-01 3.60 -8.525971495e-01 -4.957524030e-01 -3.587627888e-01 3.62 -8.328822717e-01 -4.711806343e-01 -3.481640320e-01 3.64 -8.135898370e-01 -4.478711104e-01 -3.378501678e-01 3.66 -7.947123644e-01 -4.257679285e-01 -3.278146845e-01 3.68 -7.762424018e-01 -4.048154069e-01 -3.180511738e-01 3.70 -7.581725358e-01 -3.849584750e-01 -3.085533308e-01 3.72 -7.404953990e-01 -3.661430032e-01 -2.993149538e-01 3.74 -7.232036779e-01 -3.483160768e-01 -2.903299447e-01 3.76 -7.062901193e-01 -3.314262206e-01 -2.815923088e-01 3.78 -6.897475359e-01 -3.154235771e-01 -2.730961543e-01 3.80 -6.735688117e-01 -3.002600452e-01 -2.648356928e-01 3.82 -6.577469063e-01 -2.858893829e-01 -2.568052381e-01 3.84 -6.422748591e-01 -2.722672780e-01 -2.489992068e-01 3.86 -6.271457928e-01 -2.593513935e-01 -2.414121170e-01 3.88 -6.123529164e-01 -2.471013877e-01 -2.340385886e-01 3.90 -5.978895280e-01 -2.354789154e-01 -2.268733421e-01 3.92 -5.837490168e-01 -2.244476127e-01 -2.199111984e-01 3.94 -5.699248650e-01 -2.139730667e-01 -2.131470782e-01 3.96 -5.564106500e-01 -2.040227745e-01 -2.065760009e-01 3.98 -5.432000448e-01 -1.945660923e-01 -2.001930842e-01 4.00 -5.302868199e-01 -1.855741771e-01 -1.939935432e-01 4.02 -5.176648434e-01 -1.770199224e-01 -1.879726895e-01 4.04 -5.053280820e-01 -1.688778897e-01 -1.821259305e-01 4.06 -4.932706015e-01 -1.611242364e-01 -1.764487680e-01 4.08 -4.814865663e-01 -1.537366415e-01 -1.709367979e-01 4.10 -4.699702403e-01 -1.466942310e-01 -1.655857087e-01 4.12 -4.587159861e-01 -1.399775011e-01 -1.603912806e-01 4.14 -4.477182650e-01 -1.335682436e-01 -1.553493845e-01 4.16 -4.369716367e-01 -1.274494703e-01 -1.504559808e-01 4.18 -4.264707584e-01 -1.216053402e-01 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