# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = Cu3Ni # 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 -1.792809682e+02 nan nan 0.92 -1.734945952e+02 nan nan 0.94 -1.689261770e+02 nan nan 0.96 -1.646306811e+02 nan nan 0.98 -1.593838533e+02 nan nan 1.00 -1.535249435e+02 nan nan 1.02 -1.476240060e+02 -1.708559434e+02 -1.781222709e+02 1.04 -1.417137441e+02 -1.674631176e+02 -1.759100277e+02 1.06 -1.361405475e+02 -1.631796820e+02 -1.727741214e+02 1.08 -1.314820957e+02 -1.589585230e+02 -1.674041107e+02 1.10 -1.274699931e+02 -1.545508746e+02 -1.603992491e+02 1.12 -1.235180109e+02 -1.490438767e+02 -1.529084677e+02 1.14 -1.198018388e+02 -1.425156827e+02 -1.460651448e+02 1.16 -1.168503904e+02 -1.354976513e+02 -1.403665558e+02 1.18 -1.144780526e+02 -1.291501089e+02 -1.358701284e+02 1.20 -1.118099988e+02 -1.248949342e+02 -1.327314978e+02 1.22 -1.083669383e+02 -1.226804751e+02 -1.308410494e+02 1.24 -1.042573071e+02 -1.210852262e+02 -1.294497901e+02 1.26 -9.983998180e+01 -1.191645682e+02 -1.276276086e+02 1.28 -9.559363929e+01 -1.170194912e+02 -1.248888652e+02 1.30 -9.160483702e+01 -1.147414869e+02 -1.214053335e+02 1.32 -8.747114693e+01 -1.119445091e+02 -1.174825236e+02 1.34 -8.300003591e+01 -1.083300031e+02 -1.132594502e+02 1.36 -7.832540359e+01 -1.043297894e+02 -1.090681237e+02 1.38 -7.340010261e+01 -1.006901017e+02 -1.052010258e+02 1.40 -6.805744722e+01 -9.765613382e+01 -1.015555863e+02 1.42 -6.246652685e+01 -9.477360304e+01 -9.792837074e+01 1.44 -5.711109710e+01 -9.149133997e+01 -9.453218334e+01 1.46 -5.212450128e+01 -8.759065115e+01 -9.172996028e+01 1.48 -4.711542544e+01 -8.322123755e+01 -8.945824676e+01 1.50 -4.160642436e+01 -7.866207001e+01 -8.709748834e+01 1.52 -3.557962285e+01 -7.414694737e+01 -8.385576098e+01 1.54 -2.943641091e+01 -6.972914936e+01 -7.946865388e+01 1.56 -2.356177540e+01 -6.515607623e+01 -7.427024132e+01 1.58 -1.803600738e+01 -5.993094065e+01 -6.873152392e+01 1.60 -1.270523179e+01 -5.365233813e+01 -6.313857616e+01 1.62 -7.876073469e+00 -4.640480352e+01 -5.754619705e+01 1.64 -4.427049848e+00 -3.871762285e+01 -5.194377219e+01 1.66 -2.025538772e+00 -3.117392869e+01 -4.637177022e+01 1.68 -3.560980533e-01 -2.411032080e+01 -4.088126936e+01 1.70 5.504037229e-01 -1.764681777e+01 -3.552696641e+01 1.72 8.759243915e-01 -1.188237549e+01 -3.033211746e+01 1.74 8.590265203e-01 -6.982490520e+00 -2.529149496e+01 1.76 6.556398654e-01 -3.480019490e+00 -2.044717941e+01 1.78 3.630607076e-01 -1.431725871e+00 -1.583222248e+01 1.80 3.870259815e-02 -2.413604241e-01 -1.140998858e+01 1.82 -2.854813401e-01 4.523347129e-01 -7.254981594e+00 1.84 -5.979315677e-01 8.282116783e-01 -3.850736117e+00 1.86 -9.190096770e-01 9.655135571e-01 -1.542961099e+00 1.88 -1.251947663e+00 9.233275935e-01 -1.264545879e-01 1.90 -1.578436714e+00 7.639224627e-01 6.373723133e-01 1.92 -1.884931580e+00 5.427589142e-01 9.696836526e-01 1.94 -2.161536219e+00 2.931251812e-01 1.032038989e+00 1.96 -2.400822321e+00 2.595784351e-02 9.222384209e-01 1.98 -2.599122260e+00 -2.589034729e-01 6.974296712e-01 2.00 -2.758490819e+00 -5.628758513e-01 3.982754491e-01 2.02 -2.885911693e+00 -8.852820079e-01 5.909848506e-02 2.04 -2.989604372e+00 -1.221189015e+00 -2.851464569e-01 2.06 -3.076828466e+00 -1.563563279e+00 -6.067800221e-01 2.08 -3.152424309e+00 -1.903399129e+00 -8.963564370e-01 2.10 -3.218348941e+00 -2.228435426e+00 -1.163288810e+00 2.12 -3.276595068e+00 -2.523505003e+00 -1.421831460e+00 2.14 -3.329278577e+00 -2.775375057e+00 -1.679005447e+00 2.16 -3.378776627e+00 -2.978385235e+00 -1.932986992e+00 2.18 -3.425716903e+00 -3.135755927e+00 -2.177383891e+00 2.20 -3.469177979e+00 -3.255894212e+00 -2.404682785e+00 2.22 -3.508150211e+00 -3.347337735e+00 -2.610369161e+00 2.24 -3.542004234e+00 -3.416026343e+00 -2.795561953e+00 2.26 -3.569820979e+00 -3.463528334e+00 -2.962712597e+00 2.28 -3.590483845e+00 -3.491073695e+00 -3.114012520e+00 2.30 -3.603267478e+00 -3.507040410e+00 -3.250484412e+00 2.32 -3.608314834e+00 -3.520916562e+00 -3.372285882e+00 2.34 -3.605975818e+00 -3.537115367e+00 -3.479229550e+00 2.36 -3.597007164e+00 -3.555409729e+00 -3.570918680e+00 2.38 -3.582185573e+00 -3.574781787e+00 -3.646643253e+00 2.40 -3.561908488e+00 -3.593436137e+00 -3.705321642e+00 2.42 -3.536228175e+00 -3.609076547e+00 -3.745922382e+00 2.44 -3.505220491e+00 -3.620380801e+00 -3.768773740e+00 2.46 -3.469365114e+00 -3.626955937e+00 -3.776923815e+00 2.48 -3.429601015e+00 -3.628257876e+00 -3.776181665e+00 2.50 -3.387184599e+00 -3.624646148e+00 -3.772115916e+00 2.52 -3.343324089e+00 -3.616831973e+00 -3.767448185e+00 2.54 -3.298796833e+00 -3.605204101e+00 -3.762259973e+00 2.56 -3.253776325e+00 -3.590233612e+00 -3.755571478e+00 2.58 -3.206386205e+00 -3.572464693e+00 -3.745924118e+00 2.60 -3.155144750e+00 -3.552586541e+00 -3.731663718e+00 2.62 -3.100038796e+00 -3.531290628e+00 -3.712019300e+00 2.64 -3.042085889e+00 -3.509221516e+00 -3.687558923e+00 2.66 -2.982637624e+00 -3.486849659e+00 -3.658939866e+00 2.68 -2.922631294e+00 -3.464224311e+00 -3.626708274e+00 2.70 -2.861905581e+00 -3.441103555e+00 -3.591319716e+00 2.72 -2.800333709e+00 -3.417119493e+00 -3.553200103e+00 2.74 -2.738262636e+00 -3.391894527e+00 -3.512805690e+00 2.76 -2.676541935e+00 -3.365169198e+00 -3.470611310e+00 2.78 -2.616373601e+00 -3.336734860e+00 -3.427046627e+00 2.80 -2.559244513e+00 -3.306275736e+00 -3.382562285e+00 2.82 -2.506982904e+00 -3.273390987e+00 -3.337689684e+00 2.84 -2.460422165e+00 -3.237677929e+00 -3.292897305e+00 2.86 -2.418934676e+00 -3.198994180e+00 -3.248621379e+00 2.88 -2.380753324e+00 -3.157525982e+00 -3.205258582e+00 2.90 -2.343713419e+00 -3.113125361e+00 -3.163157555e+00 2.92 -2.305798675e+00 -3.065180710e+00 -3.122558630e+00 2.94 -2.265633764e+00 -3.013133027e+00 -3.083487699e+00 2.96 -2.222596152e+00 -2.956665000e+00 -3.046087491e+00 2.98 -2.176592132e+00 -2.895619984e+00 -3.010366005e+00 3.00 -2.127928440e+00 -2.830039376e+00 -2.975974984e+00 3.02 -2.077203859e+00 -2.760247750e+00 -2.942771902e+00 3.04 -2.025134943e+00 -2.686797654e+00 -2.910697528e+00 3.06 -1.972426634e+00 -2.610917575e+00 -2.879454473e+00 3.08 -1.919655373e+00 -2.534312164e+00 -2.848126510e+00 3.10 -1.867185606e+00 -2.458547199e+00 -2.814999297e+00 3.12 -1.815208447e+00 -2.385148211e+00 -2.777915612e+00 3.14 -1.764012259e+00 -2.315551319e+00 -2.734553607e+00 3.16 -1.713804395e+00 -2.251033253e+00 -2.682809789e+00 3.18 -1.664690578e+00 -2.192623971e+00 -2.621250721e+00 3.20 -1.616588299e+00 -2.140878293e+00 -2.549455020e+00 3.22 -1.569291864e+00 -2.095613722e+00 -2.468314435e+00 3.24 -1.522564645e+00 -2.055982106e+00 -2.379977080e+00 3.26 -1.476224454e+00 -2.020599975e+00 -2.287271406e+00 3.28 -1.430126967e+00 -1.987701662e+00 -2.193031414e+00 3.30 -1.384143988e+00 -1.955365423e+00 -2.099622391e+00 3.32 -1.338160480e+00 -1.921788103e+00 -2.008701166e+00 3.34 -1.292071472e+00 -1.885557782e+00 -1.921199165e+00 3.36 -1.245777536e+00 -1.845923416e+00 -1.837478165e+00 3.38 -1.199167518e+00 -1.802870418e+00 -1.757819668e+00 3.40 -1.152114861e+00 -1.756962387e+00 -1.682628701e+00 3.42 -1.104492559e+00 -1.709114704e+00 -1.612225002e+00 3.44 -1.056185960e+00 -1.660401664e+00 -1.546846073e+00 3.46 -1.007132657e+00 -1.611840390e+00 -1.486658205e+00 3.48 -9.573774784e-01 -1.564227038e+00 -1.431765098e+00 3.50 -9.069930913e-01 -1.518053638e+00 -1.382214554e+00 3.52 -8.560583113e-01 -1.473499806e+00 -1.338004022e+00 3.54 -8.046583724e-01 -1.430478074e+00 -1.299083894e+00 3.56 -7.528850169e-01 -1.388712732e+00 -1.265358945e+00 3.58 -7.008367304e-01 -1.347922178e+00 -1.236687894e+00 3.60 -6.486186847e-01 -1.307953594e+00 -1.212880403e+00 3.62 -5.963425993e-01 -1.268662584e+00 -1.193691224e+00 3.64 -5.441287194e-01 -1.229910837e+00 -1.178820786e+00 3.66 -4.921087686e-01 -1.191602949e+00 -1.167926311e+00 3.68 -4.404220343e-01 -1.153652764e+00 -1.160583909e+00 3.70 -3.892126341e-01 -1.115971202e+00 -1.156250796e+00 3.72 -3.386020581e-01 -1.078466373e+00 -1.154218290e+00 3.74 -2.886841550e-01 -1.041044248e+00 -1.153659583e+00 3.76 -2.395591338e-01 -1.003608945e+00 -1.153654394e+00 3.78 -1.913574366e-01 -9.660629593e-01 -1.153221145e+00 3.80 -1.442380275e-01 -9.283073511e-01 -1.151368877e+00 3.82 -9.982872141e-02 -8.902419539e-01 -1.147166712e+00 3.84 -6.161142655e-02 -8.517656257e-01 -1.139818598e+00 3.86 -3.242371241e-02 -8.127899375e-01 -1.128747419e+00 3.88 -1.428621417e-02 -7.733453068e-01 -1.113779866e+00 3.90 -8.354393480e-03 -7.335262237e-01 -1.095064371e+00 3.92 -1.490045963e-02 -6.934315596e-01 -1.072944809e+00 3.94 -3.335612698e-02 -6.531535633e-01 -1.047880084e+00 3.96 -6.237134972e-02 -6.127696192e-01 -1.020381991e+00 3.98 -9.989670669e-02 -5.723578629e-01 -9.909493679e-01 4.00 -1.430939908e-01 -5.319986814e-01 -9.600145088e-01 4.02 -1.841459811e-01 -4.917746820e-01 -9.279122044e-01 4.04 -2.111556655e-01 -4.517706532e-01 -8.948698250e-01 4.06 -2.132985052e-01 -4.120729572e-01 -8.610131848e-01 4.08 -1.813334075e-01 -3.727698431e-01 -8.263836484e-01 4.10 -1.078395049e-01 -3.339508682e-01 -7.909610244e-01 4.12 1.252739349e-02 -2.957066247e-01 -7.546986118e-01 4.14 1.828066776e-01 -2.581202143e-01 -7.176008885e-01 4.16 4.035490134e-01 -2.212614938e-01 -6.797015565e-01 4.18 6.726990469e-01 -1.855416715e-01 -6.410374323e-01 4.20 9.855849584e-01 -1.526505921e-01 -6.016544870e-01 4.22 1.335047912e+00 -1.242040658e-01 -5.616354305e-01 4.24 1.711740506e+00 -1.013203186e-01 -5.210771740e-01 4.26 2.104605122e+00 -8.409631473e-02 -4.800788036e-01 4.28 2.501376524e+00 -6.988437383e-02 -4.387415146e-01 4.30 2.889676819e+00 -5.557947582e-02 -3.971684664e-01 4.32 3.258036662e+00 -3.851678294e-02 -3.554639989e-01 4.34 3.596488197e+00 -1.656395383e-02 -3.137338521e-01 4.36 3.896830731e+00 1.180577560e-02 -2.720842915e-01 4.38 4.152539060e+00 4.746312123e-02 -2.306220855e-01 4.40 4.358408839e+00 9.060114680e-02 -1.894539009e-01 4.42 4.510093495e+00 1.407448374e-01 -1.486861522e-01 4.44 4.603783033e+00 1.967996314e-01 -1.084244161e-01 4.46 4.636159559e+00 2.571383931e-01 -6.877338742e-02 4.48 4.604669262e+00 3.195665664e-01 -2.885053492e-02 4.50 4.507981673e+00 3.809358372e-01 1.595479924e-02 4.52 4.346514471e+00 4.379896981e-01 6.845957450e-02 4.54 4.122909389e+00 4.879583922e-01 1.304787811e-01 4.56 3.842342818e+00 5.288835099e-01 2.034684421e-01 4.58 3.512665072e+00 5.596730368e-01 2.885005854e-01 4.60 3.144350942e+00 5.801533694e-01 3.862443635e-01 4.62 2.750222180e+00 5.910573724e-01 4.969598750e-01 4.64 2.344874030e+00 5.939229534e-01 6.204977715e-01 4.66 1.943833262e+00 5.909064019e-01 7.563021676e-01 4.68 1.562982664e+00 5.845381247e-01 9.034193448e-01 4.70 1.217005836e+00 5.774523650e-01 1.060510437e+00 4.72 9.169447341e-01 5.721235282e-01 1.225871172e+00 4.74 6.692159150e-01 5.706356136e-01 1.397455553e+00 4.76 4.752615689e-01 5.745000997e-01 1.572906116e+00 4.78 3.318678602e-01 5.845413942e-01 1.749602194e+00 4.80 2.322226403e-01 6.008458185e-01 1.924705926e+00 4.82 1.674152367e-01 6.227768880e-01 2.095189820e+00 4.84 1.280660354e-01 6.490639648e-01 2.257896942e+00 4.86 1.057194382e-01 6.779627255e-01 2.409596418e+00 4.88 9.371084094e-02 7.074639213e-01 2.547055630e+00 4.90 8.742199452e-02 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