# 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 = FeNi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 3.445389027e+02 3.445389027e+02 nan nan 0.80 nan nan nan nan 3.063583847e+02 3.063583847e+02 nan nan 0.82 nan nan nan nan 2.732029369e+02 2.732029369e+02 nan nan 0.84 nan nan nan nan 2.443167501e+02 2.443167501e+02 nan nan 0.86 nan nan nan nan 2.190430366e+02 2.190430366e+02 nan nan 0.88 nan nan nan nan 1.968256125e+02 1.968256125e+02 nan nan 0.90 3.397168068e+02 3.397168068e+02 nan nan 1.772189649e+02 1.772189649e+02 nan nan 0.92 3.068899385e+02 3.068899385e+02 nan nan 1.599878270e+02 1.599878270e+02 nan nan 0.94 2.778580379e+02 2.778580379e+02 nan nan 1.449329070e+02 1.449329070e+02 nan nan 0.96 2.520908110e+02 2.520908110e+02 nan nan 1.318742236e+02 1.318742236e+02 nan nan 0.98 2.290981673e+02 2.290981673e+02 nan nan 1.205525833e+02 1.205525833e+02 nan nan 1.00 2.084030514e+02 2.084030514e+02 3.266597244e+02 3.266597244e+02 1.106976043e+02 1.106976043e+02 3.739872856e+02 3.739872856e+02 1.02 1.897336342e+02 1.897336342e+02 2.988361111e+02 2.988361111e+02 1.020681787e+02 1.020681787e+02 3.422993647e+02 3.422993647e+02 1.04 1.729366970e+02 1.729366970e+02 2.737778501e+02 2.737778501e+02 9.447751339e+01 9.447751339e+01 3.134187436e+02 3.134187436e+02 1.06 1.578957175e+02 1.578957175e+02 2.511973335e+02 2.511973335e+02 8.778057590e+01 8.778057590e+01 2.871717353e+02 2.871717353e+02 1.08 1.444582402e+02 1.444582402e+02 2.308226256e+02 2.308226256e+02 8.184519281e+01 8.184519281e+01 2.633820622e+02 2.633820622e+02 1.10 1.324336343e+02 1.324336343e+02 2.123604408e+02 2.123604408e+02 7.653007228e+01 7.653007228e+01 2.418541326e+02 2.418541326e+02 1.12 1.216254681e+02 1.216254681e+02 1.955373122e+02 1.955373122e+02 7.170714673e+01 7.170714673e+01 2.223668333e+02 2.223668333e+02 1.14 1.118535567e+02 1.118535567e+02 1.801188751e+02 1.801188751e+02 6.728344128e+01 6.728344128e+01 2.046831072e+02 2.046831072e+02 1.16 1.030086652e+02 1.030086652e+02 1.658580079e+02 1.658580079e+02 6.315180177e+01 6.315180177e+01 1.885821162e+02 1.885821162e+02 1.18 9.499168232e+01 9.499168232e+01 1.526275388e+02 1.526275388e+02 5.925786886e+01 5.925786886e+01 1.738593858e+02 1.738593858e+02 1.20 8.771683149e+01 8.771683149e+01 1.403926069e+02 1.403926069e+02 5.560427665e+01 5.560427665e+01 1.603108591e+02 1.603108591e+02 1.22 8.110897539e+01 8.110897539e+01 1.291308500e+02 1.291308500e+02 5.220597963e+01 5.220597963e+01 1.477789372e+02 1.477789372e+02 1.24 7.508746076e+01 7.508746076e+01 1.188128146e+02 1.188128146e+02 4.906467602e+01 4.906467602e+01 1.361203015e+02 1.361203015e+02 1.26 6.956082987e+01 6.956082987e+01 1.093397765e+02 1.093397765e+02 4.613826478e+01 4.613826478e+01 1.252221396e+02 1.252221396e+02 1.28 6.444439456e+01 6.444439456e+01 1.006223544e+02 1.006223544e+02 4.340652560e+01 4.340652560e+01 1.150538487e+02 1.150538487e+02 1.30 5.969536933e+01 5.969536933e+01 9.256211078e+01 9.256211078e+01 4.084706757e+01 4.084706757e+01 1.056031949e+02 1.056031949e+02 1.32 5.530096686e+01 5.530096686e+01 8.507487676e+01 8.507487676e+01 3.843974027e+01 3.843974027e+01 9.685527573e+01 9.685527573e+01 1.34 5.124193449e+01 5.124193449e+01 7.812255252e+01 7.812255252e+01 3.618560383e+01 3.618560383e+01 8.878878922e+01 8.878878922e+01 1.36 4.749879247e+01 4.749879247e+01 7.168244968e+01 7.168244968e+01 3.408697370e+01 3.408697370e+01 8.135675856e+01 8.135675856e+01 1.38 4.405136019e+01 4.405136019e+01 6.571688235e+01 6.571688235e+01 3.213275140e+01 3.213275140e+01 7.450271919e+01 7.450271919e+01 1.40 4.087631561e+01 4.087631561e+01 6.018862663e+01 6.018862663e+01 3.029799855e+01 3.029799855e+01 6.815975232e+01 6.815975232e+01 1.42 3.794577863e+01 3.794577863e+01 5.506965366e+01 5.506965366e+01 2.856449458e+01 2.856449458e+01 6.227359467e+01 6.227359467e+01 1.44 3.520150224e+01 3.520150224e+01 5.033166316e+01 5.033166316e+01 2.692409815e+01 2.692409815e+01 5.681061846e+01 5.681061846e+01 1.46 3.261421775e+01 3.261421775e+01 4.595001499e+01 4.595001499e+01 2.537211184e+01 2.537211184e+01 5.174894232e+01 5.174894232e+01 1.48 3.017532824e+01 3.017532824e+01 4.190090945e+01 4.190090945e+01 2.359492076e+01 2.359492076e+01 4.707071708e+01 4.707071708e+01 1.50 2.787966198e+01 2.787966198e+01 3.816211101e+01 3.816211101e+01 2.183032828e+01 2.183032828e+01 4.275477047e+01 4.275477047e+01 1.52 2.572374628e+01 2.572374628e+01 3.471111455e+01 3.471111455e+01 2.013280002e+01 2.013280002e+01 3.878169339e+01 3.878169339e+01 1.54 2.371173199e+01 2.371173199e+01 3.153165518e+01 3.153165518e+01 1.850258934e+01 1.850258934e+01 3.512955415e+01 3.512955415e+01 1.56 2.184281516e+01 2.184281516e+01 2.860862666e+01 2.860862666e+01 1.693567854e+01 1.693567854e+01 3.177807941e+01 3.177807941e+01 1.58 2.010572460e+01 2.010572460e+01 2.592671166e+01 2.592671166e+01 1.543370740e+01 1.543370740e+01 2.870804217e+01 2.870804217e+01 1.60 1.848652589e+01 1.848652589e+01 2.347259381e+01 2.347259381e+01 1.399853112e+01 1.399853112e+01 2.590008177e+01 2.590008177e+01 1.62 1.697961797e+01 1.697961797e+01 2.123297738e+01 2.123297738e+01 1.263176919e+01 1.263176919e+01 2.333584495e+01 2.333584495e+01 1.64 1.557922384e+01 1.557922384e+01 1.919387127e+01 1.919387127e+01 1.133475009e+01 1.133475009e+01 2.099640261e+01 2.099640261e+01 1.66 1.395542971e+01 1.395542971e+01 1.734249751e+01 1.734249751e+01 1.010787556e+01 1.010787556e+01 1.886392580e+01 1.886392580e+01 1.68 1.238842498e+01 1.238842498e+01 1.566741198e+01 1.566741198e+01 8.950342482e+00 8.950342482e+00 1.692508943e+01 1.692508943e+01 1.70 1.091087441e+01 1.091087441e+01 1.415601260e+01 1.415601260e+01 7.860626886e+00 7.860626886e+00 1.516745630e+01 1.516745630e+01 1.72 9.522677831e+00 9.522677831e+00 1.279326692e+01 1.279326692e+01 6.838951405e+00 6.838951405e+00 1.357973692e+01 1.357973692e+01 1.74 8.219487308e+00 8.219487308e+00 1.156228937e+01 1.156228937e+01 5.883719762e+00 5.883719762e+00 1.215188806e+01 1.215188806e+01 1.76 7.003938189e+00 7.003938189e+00 1.044339707e+01 1.044339707e+01 4.992781363e+00 4.992781363e+00 1.086823950e+01 1.086823950e+01 1.78 5.878679940e+00 5.878679940e+00 9.127640106e+00 9.127640106e+00 4.164010303e+00 4.164010303e+00 9.718791791e+00 9.718791791e+00 1.80 4.844866386e+00 4.844866386e+00 7.840842592e+00 7.840842592e+00 3.393867385e+00 3.393867385e+00 8.501493234e+00 8.501493234e+00 1.82 3.900122263e+00 3.900122263e+00 6.634680855e+00 6.634680855e+00 2.678360283e+00 2.678360283e+00 7.250118156e+00 7.250118156e+00 1.84 3.039466076e+00 3.039466076e+00 5.507735074e+00 5.507735074e+00 2.016638464e+00 2.016638464e+00 6.107024346e+00 6.107024346e+00 1.86 2.257203625e+00 2.257203625e+00 4.454388029e+00 4.454388029e+00 1.408207739e+00 1.408207739e+00 5.069519840e+00 5.069519840e+00 1.88 1.549693186e+00 1.549693186e+00 3.478478284e+00 3.478478284e+00 8.520533746e-01 8.520533746e-01 4.125168162e+00 4.125168162e+00 1.90 9.131764747e-01 9.131764747e-01 2.581568280e+00 2.581568280e+00 3.468045336e-01 3.468045336e-01 3.266535886e+00 3.266535886e+00 1.92 3.434944821e-01 3.434944821e-01 1.763455053e+00 1.763455053e+00 -1.091549445e-01 -1.091549445e-01 2.487666166e+00 2.487666166e+00 1.94 -1.640833879e-01 -1.640833879e-01 1.021952882e+00 1.021952882e+00 -5.176398860e-01 -5.176398860e-01 1.780756097e+00 1.780756097e+00 1.96 -6.148056739e-01 -6.148056739e-01 3.537096562e-01 3.537096562e-01 -8.806476399e-01 -8.806476399e-01 1.135428622e+00 1.135428622e+00 1.98 -1.012387187e+00 -1.012387187e+00 -2.457559769e-01 -2.457559769e-01 -1.201308386e+00 -1.201308386e+00 5.471838422e-01 5.471838422e-01 2.00 -1.362573986e+00 -1.362573986e+00 -7.808329743e-01 -7.808329743e-01 -1.482662152e+00 -1.482662152e+00 1.229291191e-02 1.229291191e-02 2.02 -1.672887385e+00 -1.672887385e+00 -1.255884191e+00 -1.255884191e+00 -1.727779982e+00 -1.727779982e+00 -4.729273442e-01 -4.729273442e-01 2.04 -1.947811771e+00 -1.947811771e+00 -1.675053041e+00 -1.675053041e+00 -1.939876120e+00 -1.939876120e+00 -9.115841834e-01 -9.115841834e-01 2.06 -2.190089728e+00 -2.190089728e+00 -2.041609022e+00 -2.041609022e+00 -2.121226856e+00 -2.121226856e+00 -1.306962532e+00 -1.306962532e+00 2.08 -2.402411717e+00 -2.402411717e+00 -2.358757249e+00 -2.358757249e+00 -2.273923003e+00 -2.273923003e+00 -1.662499740e+00 -1.662499740e+00 2.10 -2.587628817e+00 -2.587628817e+00 -2.629567985e+00 -2.629567985e+00 -2.399864117e+00 -2.399864117e+00 -1.981430882e+00 -1.981430882e+00 2.12 -2.748725452e+00 -2.748725452e+00 -2.858859795e+00 -2.858859795e+00 -2.501950328e+00 -2.501950328e+00 -2.267146739e+00 -2.267146739e+00 2.14 -2.888866570e+00 -2.888866570e+00 -3.053465270e+00 -3.053465270e+00 -2.583888429e+00 -2.583888429e+00 -2.523174147e+00 -2.523174147e+00 2.16 -3.011939344e+00 -3.011939344e+00 -3.221624638e+00 -3.221624638e+00 -2.649422394e+00 -2.649422394e+00 -2.754229337e+00 -2.754229337e+00 2.18 -3.122130600e+00 -3.122130600e+00 -3.370228328e+00 -3.370228328e+00 -2.702290632e+00 -2.702290632e+00 -2.967089507e+00 -2.967089507e+00 2.20 -3.223983917e+00 -3.223983917e+00 -3.506533856e+00 -3.506533856e+00 -2.746201849e+00 -2.746201849e+00 -3.167781521e+00 -3.167781521e+00 2.22 -3.321472455e+00 -3.321472455e+00 -3.636481068e+00 -3.636481068e+00 -2.783999850e+00 -2.783999850e+00 -3.360800759e+00 -3.360800759e+00 2.24 -3.413234126e+00 -3.413234126e+00 -3.759723896e+00 -3.759723896e+00 -2.815461545e+00 -2.815461545e+00 -3.544349999e+00 -3.544349999e+00 2.26 -3.496984311e+00 -3.496984311e+00 -3.874412841e+00 -3.874412841e+00 -2.840944835e+00 -2.840944835e+00 -3.714838729e+00 -3.714838729e+00 2.28 -3.571024076e+00 -3.571024076e+00 -3.978548756e+00 -3.978548756e+00 -2.859820723e+00 -2.859820723e+00 -3.869179774e+00 -3.869179774e+00 2.30 -3.633786654e+00 -3.633786654e+00 -4.070251986e+00 -4.070251986e+00 -2.871519044e+00 -2.871519044e+00 -4.005121200e+00 -4.005121200e+00 2.32 -3.683772540e+00 -3.683772540e+00 -4.147915780e+00 -4.147915780e+00 -2.875676490e+00 -2.875676490e+00 -4.120546920e+00 -4.120546920e+00 2.34 -3.719877868e+00 -3.719877868e+00 -4.209999519e+00 -4.209999519e+00 -2.871917383e+00 -2.871917383e+00 -4.213356438e+00 -4.213356438e+00 2.36 -3.741041644e+00 -3.741041644e+00 -4.255118541e+00 -4.255118541e+00 -2.859879090e+00 -2.859879090e+00 -4.281789473e+00 -4.281789473e+00 2.38 -3.747342773e+00 -3.747342773e+00 -4.283721760e+00 -4.283721760e+00 -2.839932579e+00 -2.839932579e+00 -4.326465101e+00 -4.326465101e+00 2.40 -3.740528410e+00 -3.740528410e+00 -4.298260125e+00 -4.298260125e+00 -2.813179247e+00 -2.813179247e+00 -4.350337621e+00 -4.350337621e+00 2.42 -3.722149360e+00 -3.722149360e+00 -4.300522823e+00 -4.300522823e+00 -2.780746387e+00 -2.780746387e+00 -4.356604592e+00 -4.356604592e+00 2.44 -3.693868035e+00 -3.693868035e+00 -4.292417982e+00 -4.292417982e+00 -2.743808961e+00 -2.743808961e+00 -4.348602319e+00 -4.348602319e+00 2.46 -3.657426257e+00 -3.657426257e+00 -4.275925892e+00 -4.275925892e+00 -2.703552541e+00 -2.703552541e+00 -4.329587214e+00 -4.329587214e+00 2.48 -3.614526628e+00 -3.614526628e+00 -4.253012069e+00 -4.253012069e+00 -2.661159032e+00 -2.661159032e+00 -4.302731712e+00 -4.302731712e+00 2.50 -3.566781601e+00 -3.566781601e+00 -4.225655662e+00 -4.225655662e+00 -2.617807023e+00 -2.617807023e+00 -4.271146333e+00 -4.271146333e+00 2.52 -3.516001278e+00 -3.516001278e+00 -4.195434753e+00 -4.195434753e+00 -2.574380407e+00 -2.574380407e+00 -4.237523137e+00 -4.237523137e+00 2.54 -3.463737526e+00 -3.463737526e+00 -4.162322323e+00 -4.162322323e+00 -2.530917323e+00 -2.530917323e+00 -4.202795228e+00 -4.202795228e+00 2.56 -3.410136214e+00 -3.410136214e+00 -4.125905740e+00 -4.125905740e+00 -2.487351138e+00 -2.487351138e+00 -4.167193529e+00 -4.167193529e+00 2.58 -3.355296137e+00 -3.355296137e+00 -4.085770906e+00 -4.085770906e+00 -2.443607246e+00 -2.443607246e+00 -4.130452716e+00 -4.130452716e+00 2.60 -3.299320252e+00 -3.299320252e+00 -4.041442858e+00 -4.041442858e+00 -2.399563002e+00 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