# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Beland-L-K-Tamm-A-Mu-S-et-al--Fe-Ni-Cr # implementation = 2017--Beland-L-K--Fe-Ni-Cr--LAMMPS--ipr1 # composition = FeNi3 # 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 3.828511333e+02 nan nan 0.92 3.414783315e+02 nan nan 0.94 3.066531216e+02 nan nan 0.96 2.777440193e+02 nan nan 0.98 2.535175281e+02 nan nan 1.00 2.328000429e+02 3.421560091e+02 3.972146194e+02 1.02 2.150416348e+02 3.082646692e+02 3.585705551e+02 1.04 1.999698790e+02 2.788919092e+02 3.244251874e+02 1.06 1.872941221e+02 2.537389452e+02 2.944661890e+02 1.08 1.768701231e+02 2.326832869e+02 2.684085908e+02 1.10 1.684514499e+02 2.155290841e+02 2.460354606e+02 1.12 1.598196502e+02 2.017626308e+02 2.268285443e+02 1.14 1.504542040e+02 1.907644784e+02 2.102880554e+02 1.16 1.405658310e+02 1.819258193e+02 1.961964537e+02 1.18 1.303992040e+02 1.745933459e+02 1.844592158e+02 1.20 1.202224258e+02 1.677686387e+02 1.749782891e+02 1.22 1.102287705e+02 1.596734451e+02 1.675710904e+02 1.24 1.005664665e+02 1.506951596e+02 1.617080364e+02 1.26 9.136339835e+01 1.413448835e+02 1.552079241e+02 1.28 8.272011464e+01 1.319226786e+02 1.476812096e+02 1.30 7.470334283e+01 1.225866555e+02 1.392527180e+02 1.32 6.735090977e+01 1.134303108e+02 1.302587622e+02 1.34 6.066157823e+01 1.045248117e+02 1.211133946e+02 1.36 5.460212064e+01 9.594008549e+01 1.121106550e+02 1.38 4.912198807e+01 8.777677828e+01 1.034280574e+02 1.40 4.416485548e+01 8.013361112e+01 9.516735248e+01 1.42 3.967776411e+01 7.304071594e+01 8.737792766e+01 1.44 3.560771145e+01 6.649094895e+01 8.008479087e+01 1.46 3.190318307e+01 6.046163614e+01 7.330330193e+01 1.48 2.851671778e+01 5.491699675e+01 6.702037428e+01 1.50 2.541389132e+01 4.982417021e+01 6.118972394e+01 1.52 2.257109301e+01 4.515619158e+01 5.577294218e+01 1.54 1.996809599e+01 4.088884094e+01 5.074398997e+01 1.56 1.759397786e+01 3.699026376e+01 4.609029960e+01 1.58 1.543419921e+01 3.342370608e+01 4.180365822e+01 1.60 1.347045100e+01 3.015772069e+01 3.787110373e+01 1.62 1.168556170e+01 2.716539186e+01 3.426317691e+01 1.64 1.006239581e+01 2.442395608e+01 3.094548555e+01 1.66 8.584292234e+00 2.191319802e+01 2.788817616e+01 1.68 7.238458044e+00 1.961251840e+01 2.506747394e+01 1.70 6.010115604e+00 1.750084772e+01 2.246272646e+01 1.72 4.876369511e+00 1.555904396e+01 2.005792374e+01 1.74 3.822292595e+00 1.376956582e+01 1.784112456e+01 1.76 2.845116838e+00 1.211674700e+01 1.579980592e+01 1.78 1.942866386e+00 1.058849326e+01 1.392095032e+01 1.80 1.113547172e+00 9.172503899e+00 1.219360579e+01 1.82 3.559530247e-01 7.853996136e+00 1.060997749e+01 1.84 -3.309606532e-01 6.621087610e+00 9.163450992e+00 1.86 -9.496178343e-01 5.469147487e+00 7.847393420e+00 1.88 -1.504691756e+00 4.395433017e+00 6.653921926e+00 1.90 -2.000211861e+00 3.401018960e+00 5.573980745e+00 1.92 -2.438281440e+00 2.488382087e+00 4.598327220e+00 1.94 -2.820957237e+00 1.657115070e+00 3.716027126e+00 1.96 -3.148416604e+00 9.051188716e-01 2.916777163e+00 1.98 -3.420570790e+00 2.268477419e-01 2.191424564e+00 2.00 -3.639853649e+00 -3.851569289e-01 1.531132978e+00 2.02 -3.811904092e+00 -9.360914919e-01 9.262358547e-01 2.04 -3.943489665e+00 -1.430791339e+00 3.690220872e-01 2.06 -4.041722021e+00 -1.873885724e+00 -1.464473532e-01 2.08 -4.113184953e+00 -2.271020267e+00 -6.279650119e-01 2.10 -4.164148512e+00 -2.628595218e+00 -1.084787428e+00 2.12 -4.199175315e+00 -2.950167650e+00 -1.521918385e+00 2.14 -4.220134087e+00 -3.234498809e+00 -1.936260107e+00 2.16 -4.228519012e+00 -3.480405079e+00 -2.323414234e+00 2.18 -4.226560976e+00 -3.688374684e+00 -2.678482183e+00 2.20 -4.217267082e+00 -3.860334590e+00 -2.996420785e+00 2.22 -4.203394992e+00 -3.999021607e+00 -3.273846837e+00 2.24 -4.186319280e+00 -4.107681709e+00 -3.510889318e+00 2.26 -4.166064660e+00 -4.189752143e+00 -3.711083221e+00 2.28 -4.142244098e+00 -4.248771981e+00 -3.879357967e+00 2.30 -4.114730034e+00 -4.288222312e+00 -4.020774255e+00 2.32 -4.084149291e+00 -4.312172592e+00 -4.139082392e+00 2.34 -4.051658170e+00 -4.325398629e+00 -4.237283127e+00 2.36 -4.017585622e+00 -4.332435115e+00 -4.317638461e+00 2.38 -3.982068520e+00 -4.335900995e+00 -4.381901904e+00 2.40 -3.945521192e+00 -4.336309470e+00 -4.431550149e+00 2.42 -3.908476925e+00 -4.333153327e+00 -4.468367984e+00 2.44 -3.871375421e+00 -4.325912219e+00 -4.494173775e+00 2.46 -3.834248197e+00 -4.314574764e+00 -4.510286115e+00 2.48 -3.796779595e+00 -4.299436955e+00 -4.517332053e+00 2.50 -3.758672418e+00 -4.280534939e+00 -4.515672803e+00 2.52 -3.719712160e+00 -4.257815847e+00 -4.505753021e+00 2.54 -3.679666119e+00 -4.231356771e+00 -4.488036081e+00 2.56 -3.638292581e+00 -4.201282381e+00 -4.462921112e+00 2.58 -3.595367525e+00 -4.167741120e+00 -4.430790570e+00 2.60 -3.550681423e+00 -4.130918548e+00 -4.392034989e+00 2.62 -3.504046500e+00 -4.090949284e+00 -4.347064410e+00 2.64 -3.455365405e+00 -4.047947121e+00 -4.296353198e+00 2.66 -3.404680122e+00 -4.002111402e+00 -4.240777054e+00 2.68 -3.352139964e+00 -3.953718682e+00 -4.181632935e+00 2.70 -3.297973815e+00 -3.903065965e+00 -4.120496514e+00 2.72 -3.242465822e+00 -3.850484151e+00 -4.058909222e+00 2.74 -3.185844718e+00 -3.796192993e+00 -3.997819195e+00 2.76 -3.128206274e+00 -3.740220631e+00 -3.937362081e+00 2.78 -3.069509316e+00 -3.682757759e+00 -3.877367906e+00 2.80 -3.009682040e+00 -3.624228550e+00 -3.817768723e+00 2.82 -2.948692667e+00 -3.565251720e+00 -3.758733956e+00 2.84 -2.886636382e+00 -3.506526803e+00 -3.700564986e+00 2.86 -2.823786472e+00 -3.448607153e+00 -3.643612451e+00 2.88 -2.760493824e+00 -3.391539269e+00 -3.587878073e+00 2.90 -2.697230442e+00 -3.335112453e+00 -3.533192631e+00 2.92 -2.634397209e+00 -3.279160757e+00 -3.479395154e+00 2.94 -2.572082710e+00 -3.223615498e+00 -3.426331912e+00 2.96 -2.510117042e+00 -3.168373214e+00 -3.373854053e+00 2.98 -2.448313185e+00 -3.113295546e+00 -3.321814757e+00 3.00 -2.386615091e+00 -3.058311350e+00 -3.270063392e+00 3.02 -2.325032927e+00 -3.003410363e+00 -3.218418717e+00 3.04 -2.263505683e+00 -2.948595217e+00 -3.166683330e+00 3.06 -2.201934195e+00 -2.893874741e+00 -3.114739726e+00 3.08 -2.140208554e+00 -2.839251203e+00 -3.062636375e+00 3.10 -2.078346955e+00 -2.784683895e+00 -3.010497718e+00 3.12 -2.016454801e+00 -2.730090022e+00 -2.958545651e+00 3.14 -1.954636111e+00 -2.675374603e+00 -2.907074313e+00 3.16 -1.892982094e+00 -2.620430572e+00 -2.856260990e+00 3.18 -1.831565242e+00 -2.565139236e+00 -2.806047223e+00 3.20 -1.770430177e+00 -2.509377333e+00 -2.756229321e+00 3.22 -1.709598325e+00 -2.453053170e+00 -2.706645585e+00 3.24 -1.649066025e+00 -2.396164740e+00 -2.657249301e+00 3.26 -1.588797058e+00 -2.338895738e+00 -2.608028151e+00 3.28 -1.528729339e+00 -2.281613749e+00 -2.558921355e+00 3.30 -1.468797468e+00 -2.224859592e+00 -2.509863032e+00 3.32 -1.408982099e+00 -2.169205778e+00 -2.460787352e+00 3.34 -1.349396950e+00 -2.115115183e+00 -2.411628146e+00 3.36 -1.290411793e+00 -2.062736776e+00 -2.362318541e+00 3.38 -1.232775868e+00 -2.011880390e+00 -2.312790455e+00 3.40 -1.177641064e+00 -1.962182150e+00 -2.262974061e+00 3.42 -1.126270599e+00 -1.913287108e+00 -2.212797113e+00 3.44 -1.079748096e+00 -1.864943762e+00 -2.162189349e+00 3.46 -1.038668673e+00 -1.817029075e+00 -2.111163050e+00 3.48 -1.002924542e+00 -1.769502478e+00 -2.059797186e+00 3.50 -9.718254353e-01 -1.722358090e+00 -2.008168273e+00 3.52 -9.444141985e-01 -1.675588637e+00 -1.956347318e+00 3.54 -9.197554487e-01 -1.629178205e+00 -1.904394310e+00 3.56 -8.971058081e-01 -1.583094739e+00 -1.852346983e+00 3.58 -8.759705872e-01 -1.537284633e+00 -1.800213123e+00 3.60 -8.560936258e-01 -1.491681146e+00 -1.747979079e+00 3.62 -8.373213394e-01 -1.446242764e+00 -1.695608040e+00 3.64 -8.195081213e-01 -1.400941840e+00 -1.643038742e+00 3.66 -8.025062950e-01 -1.355735438e+00 -1.590187949e+00 3.68 -7.861713437e-01 -1.310568211e+00 -1.536960392e+00 3.70 -7.703555940e-01 -1.265384038e+00 -1.483271574e+00 3.72 -7.549228376e-01 -1.220167881e+00 -1.429090237e+00 3.74 -7.398236358e-01 -1.174997948e+00 -1.374516721e+00 3.76 -7.250498849e-01 -1.130110276e+00 -1.319886025e+00 3.78 -7.105973128e-01 -1.085957871e+00 -1.265831040e+00 3.80 -6.964627534e-01 -1.043218120e+00 -1.213300849e+00 3.82 -6.826359237e-01 -1.002653982e+00 -1.163373429e+00 3.84 -6.691117672e-01 -9.649778556e-01 -1.117065655e+00 3.86 -6.558900455e-01 -9.306842055e-01 -1.075078592e+00 3.88 -6.429637072e-01 -8.999047849e-01 -1.037576051e+00 3.90 -6.303189924e-01 -8.724026687e-01 -1.004192675e+00 3.92 -6.179546181e-01 -8.476881493e-01 -9.742338940e-01 3.94 -6.058684350e-01 -8.251766600e-01 -9.469239173e-01 3.96 -5.940580203e-01 -8.043294696e-01 -9.215823387e-01 3.98 -5.824969910e-01 -7.847272841e-01 -8.977059804e-01 4.00 -5.711780608e-01 -7.660897224e-01 -8.749618712e-01 4.02 -5.601001771e-01 -7.482767930e-01 -8.531783011e-01 4.04 -5.492665961e-01 -7.312171048e-01 -8.322647876e-01 4.06 -5.386706761e-01 -7.148405943e-01 -8.121370582e-01 4.08 -5.282670625e-01 -6.990808111e-01 -7.927132926e-01 4.10 -5.177989183e-01 -6.838730430e-01 -7.739083425e-01 4.12 -5.073219643e-01 -6.691512306e-01 -7.556395733e-01 4.14 -4.969441467e-01 -6.548435002e-01 -7.378255172e-01 4.16 -4.867407648e-01 -6.408910669e-01 -7.203914766e-01 4.18 -4.767595663e-01 -6.272808478e-01 -7.033315174e-01 4.20 -4.670180175e-01 -6.140191927e-01 -6.866677623e-01 4.22 -4.574345678e-01 -6.011013401e-01 -6.704173244e-01 4.24 -4.480805354e-01 -5.885148222e-01 -6.545946830e-01 4.26 -4.391343044e-01 -5.762566313e-01 -6.392057089e-01 4.28 -4.302108234e-01 -5.643215899e-01 -6.242517733e-01 4.30 -4.208750446e-01 -5.526999108e-01 -6.097267907e-01 4.32 -4.107197261e-01 -5.413831794e-01 -5.956257496e-01 4.34 -3.993789126e-01 -5.303030676e-01 -5.819496003e-01 4.36 -3.865707722e-01 -5.193452136e-01 -5.687014784e-01 4.38 -3.722716543e-01 -5.085772471e-01 -5.558861306e-01 4.40 -3.566635693e-01 -4.980525350e-01 -5.434880139e-01 4.42 -3.403366403e-01 -4.878095352e-01 -5.314980686e-01 4.44 -3.241218274e-01 -4.778767335e-01 -5.199242864e-01 4.46 -3.089584399e-01 -4.682638688e-01 -5.087750821e-01 4.48 -2.954057233e-01 -4.589670454e-01 -4.980560269e-01 4.50 -2.833559397e-01 -4.500072877e-01 -4.877716599e-01 4.52 -2.723515640e-01 -4.414620938e-01 -4.778646007e-01 4.54 -2.618937758e-01 -4.330554219e-01 -4.681618855e-01 4.56 -2.516123523e-01 -4.245653124e-01 -4.587505162e-01 4.58 -2.413136325e-01 -4.157177345e-01 -4.497101453e-01 4.60 -2.309367815e-01 -4.063310354e-01 -4.410984736e-01 4.62 -2.204224441e-01 -3.963454242e-01 -4.329612395e-01 4.64 -2.097076628e-01 -3.857793509e-01 -4.253291709e-01 4.66 -1.987858590e-01 -3.747819677e-01 -4.182205294e-01 4.68 -1.876332731e-01 -3.636613415e-01 -4.116432771e-01 4.70 -1.762136530e-01 -3.528573848e-01 -4.056253137e-01 4.72 -1.644931493e-01 -3.428691795e-01 -4.002088676e-01 4.74 -1.524658812e-01 -3.338345612e-01 -3.952161922e-01 4.76 -1.401919336e-01 -3.256971499e-01 -3.904843727e-01 4.78 -1.278420064e-01 -3.182482823e-01 -3.858845598e-01 4.80 -1.157281469e-01 -3.112159247e-01 -3.813159211e-01 4.82 -1.042859432e-01 -3.043544208e-01 -3.767004941e-01 4.84 -9.398279096e-02 -2.974911831e-01 -3.719787966e-01 4.86 -8.517550313e-02 -2.905392306e-01 -3.671060923e-01 4.88 -7.799476439e-02 -2.834749750e-01 -3.620669807e-01 4.90 -7.232626353e-02 -2.762896155e-01 -3.568804430e-01 4.92 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