# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Bonny-G-Terentyev-D-Pasianot-R-C-et-al--Fe-Ni-Cr # implementation = 2011--Bonny-G--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 4.172268521e+03 nan nan 0.92 3.819585075e+03 nan nan 0.94 3.499400310e+03 nan nan 0.96 3.208295625e+03 nan nan 0.98 2.943321803e+03 nan nan 1.00 2.701745797e+03 3.873001946e+03 4.340567053e+03 1.02 2.480952639e+03 3.573651456e+03 4.010455761e+03 1.04 2.278680285e+03 3.299166623e+03 3.707521240e+03 1.06 2.093060025e+03 3.047398661e+03 3.429231303e+03 1.08 1.922387278e+03 2.816117384e+03 3.173321979e+03 1.10 1.765231046e+03 2.603170332e+03 2.937812703e+03 1.12 1.620358841e+03 2.406833552e+03 2.721084578e+03 1.14 1.486757254e+03 2.225653294e+03 2.521298773e+03 1.16 1.363763450e+03 2.058333972e+03 2.336527323e+03 1.18 1.250688274e+03 1.903722682e+03 2.165209835e+03 1.20 1.146444215e+03 1.760715974e+03 2.006321694e+03 1.22 1.050046518e+03 1.628159773e+03 1.859155841e+03 1.24 9.608528469e+02 1.505094900e+03 1.722889727e+03 1.26 8.783431894e+02 1.390709032e+03 1.596498669e+03 1.28 8.019611524e+02 1.284297743e+03 1.479073804e+03 1.30 7.311890990e+02 1.185250744e+03 1.369879480e+03 1.32 6.656108519e+02 1.093021365e+03 1.268267016e+03 1.34 6.048700623e+02 1.007200275e+03 1.173663302e+03 1.36 5.486872124e+02 9.275333787e+02 1.085543704e+03 1.38 4.967875976e+02 8.537098229e+02 1.003412645e+03 1.40 4.488077721e+02 7.851529451e+02 9.267755678e+02 1.42 4.044061994e+02 7.213111625e+02 8.552031039e+02 1.44 3.633105950e+02 6.618174341e+02 7.883249114e+02 1.46 3.252618229e+02 6.063549828e+02 7.258450159e+02 1.48 2.900066730e+02 5.546222978e+02 6.674699798e+02 1.50 2.573440644e+02 5.063750685e+02 6.128988023e+02 1.52 2.270837427e+02 4.613898780e+02 5.619003975e+02 1.54 1.990191270e+02 4.194420520e+02 5.142526646e+02 1.56 1.729693175e+02 3.803126047e+02 4.697504447e+02 1.58 1.487701779e+02 3.438161187e+02 4.282357143e+02 1.60 1.262689701e+02 3.097941707e+02 3.895077018e+02 1.62 1.053351213e+02 2.780737490e+02 3.533320715e+02 1.64 8.585055768e+01 2.484863984e+02 3.195130583e+02 1.66 6.769981587e+01 2.209129593e+02 2.878937050e+02 1.68 5.140764420e+01 1.952429767e+02 2.583227798e+02 1.70 3.867410928e+01 1.713292679e+02 2.306666830e+02 1.72 2.884311713e+01 1.490120042e+02 2.048177017e+02 1.74 2.124388833e+01 1.281507691e+02 1.806695606e+02 1.76 1.536621533e+01 1.086341669e+02 1.580993188e+02 1.78 1.081820426e+01 9.037309122e+01 1.369847881e+02 1.80 7.295490725e+00 7.329145326e+01 1.172246393e+02 1.82 4.565826391e+00 5.736665337e+01 9.873897029e+01 1.84 2.453235732e+00 4.407262130e+01 8.144081414e+01 1.86 8.228702547e-01 3.363497864e+01 6.523360639e+01 1.88 -4.293292633e-01 2.544499129e+01 5.051919621e+01 1.90 -1.385318352e+00 1.902769941e+01 3.879865244e+01 1.92 -2.110868101e+00 1.400743009e+01 2.963566339e+01 1.94 -2.659722416e+00 1.008407145e+01 2.249160610e+01 1.96 -3.074634960e+00 7.017733872e+00 1.691235827e+01 1.98 -3.388630535e+00 4.617448388e+00 1.253679974e+01 2.00 -3.626636214e+00 2.730630569e+00 9.088446392e+00 2.02 -3.807177275e+00 1.237723343e+00 6.356379560e+00 2.04 -3.942740688e+00 5.200466809e-02 4.188922463e+00 2.06 -4.042960617e+00 -8.922950934e-01 2.469558566e+00 2.08 -4.115567521e+00 -1.645891897e+00 1.103643246e+00 2.10 -4.166608971e+00 -2.248007232e+00 1.492210490e-02 2.12 -4.200768260e+00 -2.729241979e+00 -8.561249766e-01 2.14 -4.220784790e+00 -3.113577619e+00 -1.555597589e+00 2.16 -4.228598075e+00 -3.419649572e+00 -2.119286384e+00 2.18 -4.226511486e+00 -3.662083028e+00 -2.575702785e+00 2.20 -4.217256149e+00 -3.852715456e+00 -2.947690047e+00 2.22 -4.203394933e+00 -4.000836104e+00 -3.252681036e+00 2.24 -4.186319397e+00 -4.113663429e+00 -3.504005494e+00 2.26 -4.166064658e+00 -4.196790973e+00 -3.711901233e+00 2.28 -4.142244101e+00 -4.254822623e+00 -3.884202782e+00 2.30 -4.114730036e+00 -4.292303763e+00 -4.027060936e+00 2.32 -4.084149291e+00 -4.314294649e+00 -4.145198986e+00 2.34 -4.051658171e+00 -4.326160908e+00 -4.242229496e+00 2.36 -4.017585624e+00 -4.332553592e+00 -4.320978328e+00 2.38 -3.982068521e+00 -4.335901050e+00 -4.383745717e+00 2.40 -3.945521193e+00 -4.336309472e+00 -4.432302339e+00 2.42 -3.908476929e+00 -4.333153325e+00 -4.468541873e+00 2.44 -3.871375421e+00 -4.325912221e+00 -4.494180874e+00 2.46 -3.834248193e+00 -4.314574764e+00 -4.510286117e+00 2.48 -3.796779592e+00 -4.299436957e+00 -4.517332053e+00 2.50 -3.758672419e+00 -4.280534936e+00 -4.515672807e+00 2.52 -3.719712160e+00 -4.257815847e+00 -4.505753022e+00 2.54 -3.679666118e+00 -4.231356769e+00 -4.488036080e+00 2.56 -3.638292583e+00 -4.201282384e+00 -4.462921115e+00 2.58 -3.595367527e+00 -4.167741120e+00 -4.430790570e+00 2.60 -3.550681422e+00 -4.130918550e+00 -4.392034989e+00 2.62 -3.504046496e+00 -4.090949287e+00 -4.347064410e+00 2.64 -3.455365406e+00 -4.047947122e+00 -4.296353197e+00 2.66 -3.404680118e+00 -4.002111403e+00 -4.240777058e+00 2.68 -3.352139964e+00 -3.953718681e+00 -4.181632937e+00 2.70 -3.297973816e+00 -3.903065966e+00 -4.120496513e+00 2.72 -3.242465820e+00 -3.850484151e+00 -4.058909225e+00 2.74 -3.185844719e+00 -3.796192994e+00 -3.997819197e+00 2.76 -3.128206274e+00 -3.740220633e+00 -3.937362082e+00 2.78 -3.069509316e+00 -3.682757758e+00 -3.877367907e+00 2.80 -3.009682037e+00 -3.624228550e+00 -3.817768720e+00 2.82 -2.948692670e+00 -3.565251723e+00 -3.758733954e+00 2.84 -2.886636383e+00 -3.506526805e+00 -3.700564983e+00 2.86 -2.823786469e+00 -3.448607156e+00 -3.643612451e+00 2.88 -2.760493828e+00 -3.391539266e+00 -3.587878070e+00 2.90 -2.697230439e+00 -3.335112451e+00 -3.533192634e+00 2.92 -2.634397210e+00 -3.279160759e+00 -3.479395155e+00 2.94 -2.572082711e+00 -3.223615498e+00 -3.426331914e+00 2.96 -2.510117042e+00 -3.168373212e+00 -3.373854053e+00 2.98 -2.448313187e+00 -3.113295545e+00 -3.321814758e+00 3.00 -2.386615089e+00 -3.058311349e+00 -3.270063391e+00 3.02 -2.325032925e+00 -3.003410364e+00 -3.218418717e+00 3.04 -2.263505683e+00 -2.948595216e+00 -3.166683329e+00 3.06 -2.201934197e+00 -2.893874744e+00 -3.114739729e+00 3.08 -2.140208552e+00 -2.839251200e+00 -3.062636374e+00 3.10 -2.078346960e+00 -2.784683894e+00 -3.010497722e+00 3.12 -2.016454803e+00 -2.730090020e+00 -2.958545650e+00 3.14 -1.954636107e+00 -2.675374604e+00 -2.907074313e+00 3.16 -1.892982092e+00 -2.620430570e+00 -2.856260989e+00 3.18 -1.831565240e+00 -2.565139236e+00 -2.806047221e+00 3.20 -1.770430173e+00 -2.509377332e+00 -2.756229322e+00 3.22 -1.709598324e+00 -2.453053172e+00 -2.706645589e+00 3.24 -1.649066020e+00 -2.396164741e+00 -2.657249297e+00 3.26 -1.588797052e+00 -2.338895735e+00 -2.608028152e+00 3.28 -1.528729334e+00 -2.281613748e+00 -2.558921357e+00 3.30 -1.468797460e+00 -2.224859593e+00 -2.509863034e+00 3.32 -1.408982090e+00 -2.169205776e+00 -2.460787348e+00 3.34 -1.349396943e+00 -2.115115181e+00 -2.411628145e+00 3.36 -1.290411796e+00 -2.062736776e+00 -2.362318540e+00 3.38 -1.232775860e+00 -2.011880391e+00 -2.312790454e+00 3.40 -1.177641041e+00 -1.962182148e+00 -2.262974059e+00 3.42 -1.126270593e+00 -1.913287106e+00 -2.212797116e+00 3.44 -1.079748086e+00 -1.864943759e+00 -2.162189345e+00 3.46 -1.038668645e+00 -1.817029073e+00 -2.111163053e+00 3.48 -1.002924542e+00 -1.769502475e+00 -2.059797188e+00 3.50 -9.718254297e-01 -1.722358089e+00 -2.008168268e+00 3.52 -9.444140800e-01 -1.675588633e+00 -1.956347314e+00 3.54 -9.197554506e-01 -1.629178200e+00 -1.904394306e+00 3.56 -8.971056579e-01 -1.583094735e+00 -1.852346982e+00 3.58 -8.759705786e-01 -1.537284631e+00 -1.800213119e+00 3.60 -8.560934417e-01 -1.491681142e+00 -1.747979077e+00 3.62 -8.373213710e-01 -1.446242760e+00 -1.695608040e+00 3.64 -8.195078178e-01 -1.400941832e+00 -1.643038741e+00 3.66 -8.025064157e-01 -1.355735435e+00 -1.590187945e+00 3.68 -7.861709633e-01 -1.310568199e+00 -1.536960383e+00 3.70 -7.703554251e-01 -1.265384029e+00 -1.483271571e+00 3.72 -7.549230598e-01 -1.220167862e+00 -1.429090230e+00 3.74 -7.398229517e-01 -1.174997928e+00 -1.374516709e+00 3.76 -7.250498309e-01 -1.130110273e+00 -1.319886024e+00 3.78 -7.105979597e-01 -1.085957813e+00 -1.265831023e+00 3.80 -6.964617518e-01 -1.043218057e+00 -1.213300845e+00 3.82 -6.826353473e-01 -1.002653965e+00 -1.163373387e+00 3.84 -6.691136377e-01 -9.649778276e-01 -1.117065616e+00 3.86 -6.558906554e-01 -9.306840686e-01 -1.075078546e+00 3.88 -6.429615622e-01 -8.999046226e-01 -1.037575961e+00 3.90 -6.303199740e-01 -8.724026904e-01 -1.004192605e+00 3.92 -6.179600966e-01 -8.476879032e-01 -9.742338856e-01 3.94 -6.058740866e-01 -8.251765278e-01 -9.469237783e-01 3.96 -5.940558876e-01 -8.043296286e-01 -9.215823560e-01 3.98 -5.824974668e-01 -7.847267278e-01 -8.977057928e-01 4.00 -5.711908846e-01 -7.660897364e-01 -8.749618370e-01 4.02 -5.601293757e-01 -7.482771880e-01 -8.531781955e-01 4.04 -5.493032392e-01 -7.312164014e-01 -8.322645042e-01 4.06 -5.386939661e-01 -7.148401604e-01 -8.121372239e-01 4.08 -5.282777069e-01 -6.990817242e-01 -7.927128912e-01 4.10 -5.180231900e-01 -6.838738413e-01 -7.739081464e-01 4.12 -5.078994074e-01 -6.691500424e-01 -7.556398520e-01 4.14 -4.978763115e-01 -6.548430594e-01 -7.378249448e-01 4.16 -4.879157287e-01 -6.408936028e-01 -7.203910374e-01 4.18 -4.779676830e-01 -6.272856532e-01 -7.033322113e-01 4.20 -4.679855135e-01 -6.140201610e-01 -6.866674229e-01 4.22 -4.579139187e-01 -6.010986159e-01 -6.704161407e-01 4.24 -4.476836300e-01 -5.885190983e-01 -6.545952014e-01 4.26 -4.371890547e-01 -5.762718674e-01 -6.392076051e-01 4.28 -4.263360229e-01 -5.643435780e-01 -6.242513815e-01 4.30 -4.150270463e-01 -5.527205475e-01 -6.097250565e-01 4.32 -4.031926355e-01 -5.413907017e-01 -5.956265160e-01 4.34 -3.906220959e-01 -5.303407955e-01 -5.819549686e-01 4.36 -3.772428891e-01 -5.195533953e-01 -5.687081156e-01 4.38 -3.635625779e-01 -5.090127636e-01 -5.558852542e-01 4.40 -3.502378435e-01 -4.987026964e-01 -5.434852250e-01 4.42 -3.379518232e-01 -4.886006673e-01 -5.315059042e-01 4.44 -3.274012362e-01 -4.786797938e-01 -5.199476239e-01 4.46 -3.184912876e-01 -4.689139881e-01 -5.088089272e-01 4.48 -3.106336535e-01 -4.592721066e-01 -4.980878214e-01 4.50 -3.034236473e-01 -4.497177363e-01 -4.877846572e-01 4.52 -2.966105348e-01 -4.401921245e-01 -4.778978264e-01 4.54 -2.899748085e-01 -4.306360703e-01 -4.684112149e-01 4.56 -2.833524103e-01 -4.209924502e-01 -4.593106466e-01 4.58 -2.766609304e-01 -4.112143946e-01 -4.505834110e-01 4.60 -2.698908670e-01 -4.012588305e-01 -4.422146336e-01 4.62 -2.630873493e-01 -3.909657114e-01 -4.341826292e-01 4.64 -2.562551852e-01 -3.805032215e-01 -4.264718398e-01 4.66 -2.491958561e-01 -3.701855912e-01 -4.190681335e-01 4.68 -2.416883663e-01 -3.603810555e-01 -4.119590149e-01 4.70 -2.334675378e-01 -3.514279268e-01 -4.051286851e-01 4.72 -2.241997691e-01 -3.435685607e-01 -3.985461081e-01 4.74 -2.135508383e-01 -3.368818665e-01 -3.921982673e-01 4.76 -2.011221310e-01 -3.310393869e-01 -3.860751194e-01 4.78 -1.868233062e-01 -3.257515525e-01 -3.801661617e-01 4.80 -1.713780527e-01 -3.207886451e-01 -3.744577253e-01 4.82 -1.558405676e-01 -3.159737383e-01 -3.689350428e-01 4.84 -1.413421466e-01 -3.110959886e-01 -3.634563829e-01 4.86 -1.287523732e-01 -3.060873210e-01 -3.580053060e-01 4.88 -1.184373821e-01 -3.009762476e-01 -3.526444989e-01 4.90 -1.102693537e-01 -2.957898513e-01 -3.474145114e-01 4.92 -1.038229590e-01 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