# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Bonny-G-Pasianot-R-C-Castin-N-Malerba-L--Fe-Cu-Ni # implementation = 2009--Bonny-G--Fe-Cu-Ni--LAMMPS--ipr1 # composition = CuFe3 # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 7.561259774e+02 nan nan 0.92 6.906660802e+02 nan nan 0.94 6.315357756e+02 nan nan 0.96 5.780999761e+02 nan nan 0.98 5.297500326e+02 nan nan 1.00 4.859400905e+02 6.976624752e+02 7.872307175e+02 1.02 4.460572204e+02 6.427352530e+02 7.258345147e+02 1.04 4.095547694e+02 5.924965042e+02 6.694904354e+02 1.06 3.761153665e+02 5.465376197e+02 6.177099996e+02 1.08 3.454642387e+02 5.044530645e+02 5.700983297e+02 1.10 3.172723922e+02 4.659443895e+02 5.263469576e+02 1.12 2.913527767e+02 4.306975377e+02 4.861698412e+02 1.14 2.675354300e+02 3.984164712e+02 4.492981302e+02 1.16 2.456578739e+02 3.688253095e+02 4.154551600e+02 1.18 2.255681061e+02 3.416413569e+02 3.842965271e+02 1.20 2.071253138e+02 3.165936621e+02 3.555905237e+02 1.22 1.901731505e+02 2.934390126e+02 3.291533174e+02 1.24 1.745593572e+02 2.719321895e+02 3.048064519e+02 1.26 1.601575226e+02 2.518647746e+02 2.823715832e+02 1.28 1.468639770e+02 2.331284441e+02 2.616876283e+02 1.30 1.345788544e+02 2.156254238e+02 2.426017586e+02 1.32 1.232113355e+02 1.992747442e+02 2.249511869e+02 1.34 1.126980369e+02 1.840039663e+02 2.085846714e+02 1.36 1.029829881e+02 1.697508832e+02 1.933663191e+02 1.38 9.399943664e+01 1.564506818e+02 1.791834423e+02 1.40 8.567965543e+01 1.440431668e+02 1.659624765e+02 1.42 7.796661966e+01 1.324718685e+02 1.536384533e+02 1.44 7.081432933e+01 1.216887697e+02 1.421292485e+02 1.46 6.418025619e+01 1.116515663e+02 1.313742894e+02 1.48 5.802693730e+01 1.023202084e+02 1.213171102e+02 1.50 5.232302195e+01 9.365757893e+01 1.119033231e+02 1.52 4.704329738e+01 8.562866123e+01 1.030918800e+02 1.54 4.216583458e+01 7.819926437e+01 9.485176424e+01 1.56 3.767057587e+01 7.133325217e+01 8.715475638e+01 1.58 3.352632492e+01 6.499266691e+01 7.997198714e+01 1.60 2.970960748e+01 5.913836629e+01 7.327017965e+01 1.62 2.620571468e+01 5.373318844e+01 6.701776029e+01 1.64 2.299613202e+01 4.874235502e+01 6.118595897e+01 1.66 2.004203212e+01 4.413227351e+01 5.575098138e+01 1.68 1.732684710e+01 3.987187192e+01 5.069296473e+01 1.70 1.484037557e+01 3.593205661e+01 4.599367689e+01 1.72 1.257187673e+01 3.227841126e+01 4.163624196e+01 1.74 1.050988813e+01 2.888293251e+01 3.760442387e+01 1.76 8.642225989e+00 2.571934130e+01 3.387953662e+01 1.78 6.957028949e+00 2.277859525e+01 3.043185090e+01 1.80 5.445618955e+00 2.005449624e+01 2.724361207e+01 1.82 4.099230290e+00 1.754094790e+01 2.429797186e+01 1.84 2.905357654e+00 1.523208261e+01 2.157834428e+01 1.86 1.851239093e+00 1.312170197e+01 1.906871432e+01 1.88 9.249956621e-01 1.120184216e+01 1.675376035e+01 1.90 1.158914428e-01 9.463436390e+00 1.461802928e+01 1.92 -5.843394201e-01 7.897054653e+00 1.264735835e+01 1.94 -1.183482663e+00 6.491523931e+00 1.083147744e+01 1.96 -1.689256468e+00 5.234105447e+00 9.163585254e+00 1.98 -2.109355206e+00 4.111319022e+00 7.637441194e+00 2.00 -2.451682232e+00 3.109789535e+00 6.247051848e+00 2.02 -2.728111033e+00 2.209254825e+00 4.975908554e+00 2.04 -2.950135416e+00 1.392140853e+00 3.810073534e+00 2.06 -3.126491109e+00 6.517574154e-01 2.747433834e+00 2.08 -3.266754600e+00 -1.565548623e-02 1.785682953e+00 2.10 -3.380770659e+00 -6.135487789e-01 9.221778831e-01 2.12 -3.477397957e+00 -1.145222286e+00 1.542447977e-01 2.14 -3.560163234e+00 -1.613932107e+00 -5.207683637e-01 2.16 -3.629993932e+00 -2.022924361e+00 -1.106422663e+00 2.18 -3.687372133e+00 -2.375459822e+00 -1.607472439e+00 2.20 -3.732737132e+00 -2.675103329e+00 -2.028874625e+00 2.22 -3.766577871e+00 -2.925770867e+00 -2.376417056e+00 2.24 -3.790127756e+00 -3.132621600e+00 -2.658702458e+00 2.26 -3.804847886e+00 -3.301146617e+00 -2.884971908e+00 2.28 -3.811916274e+00 -3.436379489e+00 -3.064335533e+00 2.30 -3.812350378e+00 -3.543511278e+00 -3.205863678e+00 2.32 -3.807000742e+00 -3.627898572e+00 -3.318368290e+00 2.34 -3.796337510e+00 -3.694204190e+00 -3.409577877e+00 2.36 -3.780390747e+00 -3.746880030e+00 -3.486534578e+00 2.38 -3.759118280e+00 -3.788680241e+00 -3.553150524e+00 2.40 -3.732480279e+00 -3.820556085e+00 -3.610651931e+00 2.42 -3.700384055e+00 -3.843318481e+00 -3.660064712e+00 2.44 -3.662669235e+00 -3.857565345e+00 -3.702069880e+00 2.46 -3.619175864e+00 -3.863778353e+00 -3.737044421e+00 2.48 -3.570031460e+00 -3.862426795e+00 -3.765250918e+00 2.50 -3.515627235e+00 -3.854019036e+00 -3.786915226e+00 2.52 -3.456345747e+00 -3.839126996e+00 -3.802299777e+00 2.54 -3.392726209e+00 -3.818578360e+00 -3.812085961e+00 2.56 -3.325434755e+00 -3.793237453e+00 -3.817042804e+00 2.58 -3.255177167e+00 -3.763951062e+00 -3.817917585e+00 2.60 -3.182686169e+00 -3.731467954e+00 -3.815441000e+00 2.62 -3.108677867e+00 -3.696275406e+00 -3.810042199e+00 2.64 -3.033736845e+00 -3.658461754e+00 -3.801462705e+00 2.66 -2.958416199e+00 -3.617965184e+00 -3.789505994e+00 2.68 -2.883271121e+00 -3.574733579e+00 -3.774019144e+00 2.70 -2.808849828e+00 -3.528802002e+00 -3.754858229e+00 2.72 -2.735465444e+00 -3.480268543e+00 -3.731920894e+00 2.74 -2.663039919e+00 -3.429302344e+00 -3.705295204e+00 2.76 -2.591450907e+00 -3.376125285e+00 -3.675145308e+00 2.78 -2.520664813e+00 -3.321063067e+00 -3.641634043e+00 2.80 -2.450766216e+00 -3.264516776e+00 -3.604921832e+00 2.82 -2.381803173e+00 -3.206903640e+00 -3.565113977e+00 2.84 -2.313791224e+00 -3.148600175e+00 -3.522239297e+00 2.86 -2.246748631e+00 -3.089974479e+00 -3.476339963e+00 2.88 -2.180704836e+00 -3.031326452e+00 -3.427485436e+00 2.90 -2.115693865e+00 -2.972688461e+00 -3.375765283e+00 2.92 -2.051754387e+00 -2.913934403e+00 -3.321250893e+00 2.94 -1.988941783e+00 -2.854917616e+00 -3.263953578e+00 2.96 -1.927344699e+00 -2.795480606e+00 -3.203874863e+00 2.98 -1.867051286e+00 -2.735456085e+00 -3.141007736e+00 3.00 -1.807939901e+00 -2.674668656e+00 -3.075307962e+00 3.02 -1.749725470e+00 -2.612971731e+00 -3.006746426e+00 3.04 -1.692220615e+00 -2.550354311e+00 -2.935490680e+00 3.06 -1.635445133e+00 -2.486837754e+00 -2.861771283e+00 3.08 -1.579481754e+00 -2.422442077e+00 -2.785856999e+00 3.10 -1.524419813e+00 -2.357218731e+00 -2.708065779e+00 3.12 -1.470352346e+00 -2.291315161e+00 -2.628823922e+00 3.14 -1.417372723e+00 -2.224901933e+00 -2.548572360e+00 3.16 -1.365571382e+00 -2.158153067e+00 -2.467751315e+00 3.18 -1.315032765e+00 -2.091248770e+00 -2.386802272e+00 3.20 -1.265836508e+00 -2.024378457e+00 -2.306169094e+00 3.22 -1.218089247e+00 -1.957752253e+00 -2.226298419e+00 3.24 -1.171906842e+00 -1.891664008e+00 -2.147641327e+00 3.26 -1.127392520e+00 -1.826453248e+00 -2.070655178e+00 3.28 -1.084635158e+00 -1.762473644e+00 -1.995804695e+00 3.30 -1.043707880e+00 -1.700088675e+00 -1.923562577e+00 3.32 -1.004650957e+00 -1.639643303e+00 -1.854346390e+00 3.34 -9.674231508e-01 -1.581310854e+00 -1.788272852e+00 3.36 -9.319483251e-01 -1.525089957e+00 -1.725209720e+00 3.38 -8.981304458e-01 -1.470946339e+00 -1.664991152e+00 3.40 -8.658527995e-01 -1.418841384e+00 -1.607458626e+00 3.42 -8.349891113e-01 -1.368732252e+00 -1.552460267e+00 3.44 -8.054589733e-01 -1.320571375e+00 -1.499850082e+00 3.46 -7.772082834e-01 -1.274305390e+00 -1.449487127e+00 3.48 -7.501935756e-01 -1.229874143e+00 -1.401234590e+00 3.50 -7.243658570e-01 -1.187209812e+00 -1.354958810e+00 3.52 -6.996705531e-01 -1.146236088e+00 -1.310528202e+00 3.54 -6.760481931e-01 -1.106867285e+00 -1.267812053e+00 3.56 -6.534350648e-01 -1.069007891e+00 -1.226679175e+00 3.58 -6.317638657e-01 -1.032556071e+00 -1.187002218e+00 3.60 -6.109643306e-01 -9.974188957e-01 -1.148679601e+00 3.62 -5.909631201e-01 -9.634985924e-01 -1.111613969e+00 3.64 -5.716854940e-01 -9.306861036e-01 -1.075701833e+00 3.66 -5.530569266e-01 -8.988716971e-01 -1.040832910e+00 3.68 -5.349994829e-01 -8.679667841e-01 -1.006890062e+00 3.70 -5.174341097e-01 -8.378842016e-01 -9.737497694e-01 3.72 -5.002879022e-01 -8.085503699e-01 -9.413077705e-01 3.74 -4.835129979e-01 -7.799525647e-01 -9.095544426e-01 3.76 -4.670678961e-01 -7.520875290e-01 -8.785008965e-01 3.78 -4.509271038e-01 -7.249488067e-01 -8.481554751e-01 3.80 -4.351039391e-01 -6.985271897e-01 -8.185233502e-01 3.82 -4.196176193e-01 -6.728150308e-01 -7.896117791e-01 3.84 -4.044864891e-01 -6.478328793e-01 -7.614694714e-01 3.86 -3.897266973e-01 -6.236121597e-01 -7.341599419e-01 3.88 -3.753552579e-01 -6.001814721e-01 -7.077405622e-01 3.90 -3.613850528e-01 -5.775664852e-01 -6.822617586e-01 3.92 -3.478319492e-01 -5.557896877e-01 -6.577661661e-01 3.94 -3.347036236e-01 -5.348700561e-01 -6.342883108e-01 3.96 -3.220141447e-01 -5.148230816e-01 -6.118539421e-01 3.98 -3.097639607e-01 -4.956596387e-01 -5.904792425e-01 4.00 -2.979578581e-01 -4.773842231e-01 -5.701699952e-01 4.02 -2.866033021e-01 -4.599959410e-01 -5.509207191e-01 4.04 -2.756789809e-01 -4.434823660e-01 -5.327136697e-01 4.06 -2.651785410e-01 -4.278268771e-01 -5.155173638e-01 4.08 -2.551014077e-01 -4.129927345e-01 -4.992894503e-01 4.10 -2.454378996e-01 -3.989519137e-01 -4.839725973e-01 4.12 -2.360115179e-01 -3.855681358e-01 -4.694939135e-01 4.14 -2.268227312e-01 -3.728129687e-01 -4.557676905e-01 4.16 -2.179707401e-01 -3.607028668e-01 -4.426935557e-01 4.18 -2.095010945e-01 -3.491822347e-01 -4.301592559e-01 4.20 -2.014243413e-01 -3.381853112e-01 -4.180383253e-01 4.22 -1.937393785e-01 -3.276106158e-01 -4.062161628e-01 4.24 -1.865911651e-01 -3.172150752e-01 -3.946711519e-01 4.26 -1.798404112e-01 -3.068085027e-01 -3.834036873e-01 4.28 -1.731499661e-01 -2.962497198e-01 -3.724148372e-01 4.30 -1.662509178e-01 -2.854461161e-01 -3.617068514e-01 4.32 -1.589313178e-01 -2.743448809e-01 -3.512749168e-01 4.34 -1.510274962e-01 -2.629477523e-01 -3.411094267e-01 4.36 -1.424193130e-01 -2.515034456e-01 -3.312032016e-01 4.38 -1.330268488e-01 -2.402649011e-01 -3.215496619e-01 4.40 -1.227752082e-01 -2.294275259e-01 -3.121367697e-01 4.42 -1.117312092e-01 -2.191345253e-01 -3.029547386e-01 4.44 -1.002442360e-01 -2.094778523e-01 -2.939968195e-01 4.46 -8.864276992e-02 -2.005003435e-01 -2.852568496e-01 4.48 -7.722220594e-02 -1.921994603e-01 -2.767241396e-01 4.50 -6.624352634e-02 -1.845341041e-01 -2.683793920e-01 4.52 -5.592264833e-02 -1.774500124e-01 -2.602172657e-01 4.54 -4.642927008e-02 -1.708806963e-01 -2.522333307e-01 4.56 -3.788703601e-02 -1.647550420e-01 -2.444235779e-01 4.58 -3.037062006e-02 -1.590032785e-01 -2.367816869e-01 4.60 -2.390571161e-02 -1.534866849e-01 -2.291862134e-01 4.62 -1.847255115e-02 -1.481558616e-01 -2.216385117e-01 4.64 -1.401272027e-02 -1.430191635e-01 -2.142143219e-01 4.66 -1.043816737e-02 -1.380820719e-01 -2.069731485e-01 4.68 -7.641116873e-03 -1.333485148e-01 -1.999608850e-01 4.70 -5.503595980e-03 -1.288216312e-01 -1.932120870e-01 4.72 -3.907039585e-03 -1.245059781e-01 -1.867546698e-01 4.74 -2.744991583e-03 -1.204831629e-01 -1.807248165e-01 4.76 -1.922743281e-03 -1.166651645e-01 -1.749983664e-01 4.78 -1.357470486e-03 -1.128876317e-01 -1.693320725e-01 4.80 -9.795222033e-04 -1.090177811e-01 -1.635272967e-01 4.82 -7.325252334e-04 -1.049485119e-01 -1.574233928e-01 4.84 -5.726378647e-04 -1.005943460e-01 -1.508921440e-01 4.86 -4.672665279e-04 -9.588883376e-02 -1.438338756e-01 4.88 -3.935108669e-04 -9.078290067e-02 -1.361749760e-01 4.90 -3.365405624e-04 -8.524409624e-02 -1.278667694e-01 4.92 -2.880427079e-04 -7.923265580e-02 -1.188496087e-01 4.94 -2.447261347e-04 -7.279353606e-02 -1.091909291e-01 4.96 -2.059654921e-04 -6.609797088e-02 -9.914758132e-02 4.98 -1.715069012e-04 -5.930496208e-02 -8.895806812e-02 5.00 -1.410973002e-04 -5.255933688e-02 -7.883963032e-02 5.02 -1.144836272e-04 -4.599181058e-02 -6.898834087e-02 5.04 -9.141282029e-05 -3.971606171e-02 -5.957471757e-02 5.06 -7.163181769e-05 -3.382500081e-02 -5.073812621e-02 5.08 -5.488755749e-05 -2.839254845e-02 -4.258944768e-02 5.10 -4.092697783e-05 -2.347250070e-02 -3.520937605e-02 5.12 -2.949701684e-05 -1.909760504e-02 -2.864703257e-02 5.14 -2.034461265e-05 -1.527972008e-02 -2.292020512e-02 5.16 -1.321670340e-05 -1.201120552e-02 -1.801743328e-02 5.18 -7.860227211e-06 -9.267442420e-03 -1.390178863e-02 5.20 -4.022122229e-06 -7.010179095e-03 -1.051589364e-02 5.22 -1.449326581e-06 -5.191290406e-03 -7.787560609e-03 5.24 1.112215984e-07 -3.756538926e-03 -5.635433390e-03 5.26 9.125841772e-07 -2.649010155e-03 -3.974140232e-03 5.28 1.207823022e-06 -1.813102902e-03 -2.720279353e-03 5.30 1.250000132e-06 -1.198806751e-03 -1.798835127e-03 5.32 1.250000000e-06 -7.608652528e-04 -1.141922879e-03 5.34 1.250000000e-06 -4.595820586e-04 -6.899980879e-04 5.36 1.250000000e-06 -2.609868715e-04 -3.921053072e-04 5.38 1.250000000e-06 -1.368111543e-04 -2.058417315e-04 5.40 1.250000000e-06 -6.426484268e-05 -9.702226402e-05 5.42 1.250000000e-06 -2.560044922e-05 -3.902567383e-05 5.44 1.250000000e-06 -7.551695630e-06 -1.195254344e-05 5.46 1.250000000e-06 -7.177321401e-07 -1.701598210e-06 5.48 1.250000000e-06 1.053826507e-06 9.557397604e-07 5.50 1.250000000e-06 1.249141070e-06 1.248711606e-06 5.52 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.54 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.56 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.58 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.60 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.62 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.64 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.66 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.68 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.70 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.72 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.74 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.76 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.78 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.80 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.82 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.84 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.86 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.88 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.90 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.92 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.94 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.96 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.98 1.250000000e-06 1.250000000e-06 1.250000000e-06 6.00 1.250000000e-06 1.250000000e-06 1.250000000e-06