# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Hayakawa-S-Xu-H--Fe-Ni-Al # implementation = 2024--Hayakawa-S--Fe-Ni-Al--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 2025-12-17 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan 1.227296373e+03 1.227296373e+03 nan nan 0.80 nan nan nan nan nan nan 1.103246292e+03 1.103246292e+03 nan nan 0.82 nan nan nan nan nan nan 9.937398137e+02 9.937398137e+02 nan nan 0.84 nan nan nan nan nan nan 8.963880546e+02 8.963880546e+02 nan nan 0.86 nan nan nan nan nan nan 8.086966232e+02 8.086966232e+02 nan nan 0.88 nan nan nan nan 7.509640034e+02 7.509640034e+02 7.288095814e+02 7.288095814e+02 nan nan 0.90 nan nan nan nan 6.735284955e+02 6.735284955e+02 6.553056709e+02 6.553056709e+02 nan nan 0.92 nan nan nan nan 6.004072575e+02 6.004072575e+02 5.872616937e+02 5.872616937e+02 nan nan 0.94 nan nan nan nan 5.322345085e+02 5.322345085e+02 5.244968451e+02 5.244968451e+02 nan nan 0.96 nan nan nan nan 4.698881110e+02 4.698881110e+02 4.672395754e+02 4.672395754e+02 nan nan 0.98 nan nan nan nan 4.141233057e+02 4.141233057e+02 4.157065402e+02 4.157065402e+02 nan nan 1.00 6.435057384e+02 6.435057384e+02 nan nan 3.653210518e+02 3.653210518e+02 3.700021763e+02 3.700021763e+02 nan nan 1.02 5.809291519e+02 5.809291519e+02 nan nan 3.234486588e+02 3.234486588e+02 3.300453365e+02 3.300453365e+02 nan nan 1.04 5.230262358e+02 5.230262358e+02 nan nan 2.880607949e+02 2.880607949e+02 2.955055367e+02 2.955055367e+02 nan nan 1.06 4.699554143e+02 4.699554143e+02 nan nan 2.583882770e+02 2.583882770e+02 2.658219979e+02 2.658219979e+02 nan nan 1.08 4.219460725e+02 4.219460725e+02 nan nan 2.334978475e+02 2.334978475e+02 2.403038557e+02 2.403038557e+02 nan nan 1.10 3.791261151e+02 3.791261151e+02 nan nan 2.124451747e+02 2.124451747e+02 2.182471102e+02 2.182471102e+02 nan nan 1.12 3.422606552e+02 3.422606552e+02 nan nan 1.948671283e+02 1.948671283e+02 1.995619234e+02 1.995619234e+02 nan nan 1.14 3.116132035e+02 3.116132035e+02 4.359223847e+02 4.359223847e+02 1.805505905e+02 1.805505905e+02 1.841453455e+02 1.841453455e+02 4.835503717e+02 4.835503717e+02 1.16 2.863530531e+02 2.863530531e+02 4.056414696e+02 4.056414696e+02 1.688266106e+02 1.688266106e+02 1.714202712e+02 1.714202712e+02 4.457526533e+02 4.457526533e+02 1.18 2.656424607e+02 2.656424607e+02 3.798374350e+02 3.798374350e+02 1.591323287e+02 1.591323287e+02 1.608912995e+02 1.608912995e+02 4.145268611e+02 4.145268611e+02 1.20 2.486835207e+02 2.486835207e+02 3.575900290e+02 3.575900290e+02 1.510261985e+02 1.510261985e+02 1.521504282e+02 1.521504282e+02 3.884546881e+02 3.884546881e+02 1.22 2.347348064e+02 2.347348064e+02 3.383233637e+02 3.383233637e+02 1.442293090e+02 1.442293090e+02 1.449050933e+02 1.449050933e+02 3.664000748e+02 3.664000748e+02 1.24 2.230940752e+02 2.230940752e+02 3.216242835e+02 3.216242835e+02 1.382451875e+02 1.382451875e+02 1.386246436e+02 1.386246436e+02 3.476158406e+02 3.476158406e+02 1.26 2.133067534e+02 2.133067534e+02 3.071791048e+02 3.071791048e+02 1.326205963e+02 1.326205963e+02 1.328115738e+02 1.328115738e+02 3.314420324e+02 3.314420324e+02 1.28 2.050261911e+02 2.050261911e+02 2.947042912e+02 2.947042912e+02 1.274889293e+02 1.274889293e+02 1.275536102e+02 1.275536102e+02 3.173287802e+02 3.173287802e+02 1.30 1.979574771e+02 1.979574771e+02 2.838896332e+02 2.838896332e+02 1.228907562e+02 1.228907562e+02 1.228697994e+02 1.228697994e+02 3.048883776e+02 3.048883776e+02 1.32 1.918521070e+02 1.918521070e+02 2.744396334e+02 2.744396334e+02 1.188195147e+02 1.188195147e+02 1.187481355e+02 1.187481355e+02 2.938574371e+02 2.938574371e+02 1.34 1.865386994e+02 1.865386994e+02 2.661168310e+02 2.661168310e+02 1.152429396e+02 1.152429396e+02 1.151478233e+02 1.151478233e+02 2.840358986e+02 2.840358986e+02 1.36 1.818878744e+02 1.818878744e+02 2.587081694e+02 2.587081694e+02 1.120620715e+02 1.120620715e+02 1.119593089e+02 1.119593089e+02 2.752621666e+02 2.752621666e+02 1.38 1.777837399e+02 1.777837399e+02 2.520218186e+02 2.520218186e+02 1.091843494e+02 1.091843494e+02 1.090840956e+02 1.090840956e+02 2.673697738e+02 2.673697738e+02 1.40 1.741189404e+02 1.741189404e+02 2.458946325e+02 2.458946325e+02 1.065360602e+02 1.065360602e+02 1.064441573e+02 1.064441573e+02 2.601749972e+02 2.601749972e+02 1.42 1.707771372e+02 1.707771372e+02 2.401761463e+02 2.401761463e+02 1.040508339e+02 1.040508339e+02 1.039699085e+02 1.039699085e+02 2.534999946e+02 2.534999946e+02 1.44 1.676378735e+02 1.676378735e+02 2.347238779e+02 2.347238779e+02 1.016658853e+02 1.016658853e+02 1.015967196e+02 1.015967196e+02 2.471741022e+02 2.471741022e+02 1.46 1.645512823e+02 1.645512823e+02 2.294000318e+02 2.294000318e+02 9.932027075e+01 9.932027075e+01 9.926231076e+01 9.926231076e+01 2.410331076e+02 2.410331076e+02 1.48 1.609738838e+02 1.609738838e+02 2.240731984e+02 2.240731984e+02 9.695288303e+01 9.695288303e+01 9.690384659e+01 9.690384659e+01 2.349326364e+02 2.349326364e+02 1.50 1.568195617e+02 1.568195617e+02 2.186194396e+02 2.186194396e+02 9.450435880e+01 9.450435880e+01 9.446100282e+01 9.446100282e+01 2.287531102e+02 2.287531102e+02 1.52 1.521627188e+02 1.521627188e+02 2.129299550e+02 2.129299550e+02 9.192048633e+01 9.192048633e+01 9.187896061e+01 9.187896061e+01 2.223910017e+02 2.223910017e+02 1.54 1.470870210e+02 1.470870210e+02 2.069125048e+02 2.069125048e+02 8.915344819e+01 8.915344819e+01 8.910968535e+01 8.910968535e+01 2.157553107e+02 2.157553107e+02 1.56 1.416679696e+02 1.416679696e+02 2.004969242e+02 2.004969242e+02 8.616690084e+01 8.616690084e+01 8.611699314e+01 8.611699314e+01 2.087692878e+02 2.087692878e+02 1.58 1.359262737e+02 1.359262737e+02 1.936353216e+02 1.936353216e+02 8.293789591e+01 8.293789591e+01 8.287797100e+01 8.287797100e+01 2.013738226e+02 2.013738226e+02 1.60 1.298381874e+02 1.298381874e+02 1.862927206e+02 1.862927206e+02 7.945222591e+01 7.945222591e+01 7.937895300e+01 7.937895300e+01 1.935325830e+02 1.935325830e+02 1.62 1.233958794e+02 1.233958794e+02 1.780167044e+02 1.780167044e+02 7.570491642e+01 7.570491642e+01 7.561581895e+01 7.561581895e+01 1.852281143e+02 1.852281143e+02 1.64 1.166077770e+02 1.166077770e+02 1.686940053e+02 1.686940053e+02 7.170123706e+01 7.170123706e+01 7.159472570e+01 7.159472570e+01 1.760423518e+02 1.760423518e+02 1.66 1.094988618e+02 1.094988618e+02 1.585746278e+02 1.585746278e+02 6.745724065e+01 6.745724065e+01 6.733258133e+01 6.733258133e+01 1.658173983e+02 1.658173983e+02 1.68 1.021096604e+02 1.021096604e+02 1.479082734e+02 1.479082734e+02 6.299976436e+01 6.299976436e+01 6.285705526e+01 6.285705526e+01 1.548431881e+02 1.548431881e+02 1.70 9.449426019e+01 9.449426019e+01 1.369353371e+02 1.369353371e+02 5.836639794e+01 5.836639794e+01 5.820650323e+01 5.820650323e+01 1.434029931e+02 1.434029931e+02 1.72 8.671878655e+01 8.671878655e+01 1.257988713e+02 1.257988713e+02 5.360354337e+01 5.360354337e+01 5.342792751e+01 5.342792751e+01 1.317619316e+02 1.317619316e+02 1.74 7.886130539e+01 7.886130539e+01 1.146001094e+02 1.146001094e+02 4.876453843e+01 4.876453843e+01 4.857519144e+01 4.857519144e+01 1.200748065e+02 1.200748065e+02 1.76 7.100843919e+01 7.100843919e+01 1.034524502e+02 1.034524502e+02 4.390846946e+01 4.390846946e+01 4.370784646e+01 4.370784646e+01 1.084545825e+02 1.084545825e+02 1.78 6.325137118e+01 6.325137118e+01 9.247666796e+01 9.247666796e+01 3.909744340e+01 3.909744340e+01 3.888841847e+01 3.888841847e+01 9.702255071e+01 9.702255071e+01 1.80 5.568500675e+01 5.568500675e+01 8.179540182e+01 8.179540182e+01 3.439370488e+01 3.439370488e+01 3.417949802e+01 3.417949802e+01 8.590313277e+01 8.590313277e+01 1.82 4.840339224e+01 4.840339224e+01 7.152729747e+01 7.152729747e+01 2.985658055e+01 2.985658055e+01 2.964060852e+01 2.964060852e+01 7.521939910e+01 7.521939910e+01 1.84 4.149267928e+01 4.149267928e+01 6.177790668e+01 6.177790668e+01 2.554022210e+01 2.554022210e+01 2.532593272e+01 2.532593272e+01 6.508584913e+01 6.508584913e+01 1.86 3.502750865e+01 3.502750865e+01 5.264294618e+01 5.264294618e+01 2.149121530e+01 2.149121530e+01 2.128195943e+01 2.128195943e+01 5.560284189e+01 5.560284189e+01 1.88 2.906825630e+01 2.906825630e+01 4.420425507e+01 4.420425507e+01 1.774736988e+01 1.774736988e+01 1.754634351e+01 1.754634351e+01 4.685288544e+01 4.685288544e+01 1.90 2.365862587e+01 2.365862587e+01 3.652349994e+01 3.652349994e+01 1.433807739e+01 1.433807739e+01 1.414812167e+01 1.414812167e+01 3.889667356e+01 3.889667356e+01 1.92 1.882494208e+01 1.882494208e+01 2.963846903e+01 2.963846903e+01 1.128208495e+01 1.128208495e+01 1.110547452e+01 1.110547452e+01 3.177039530e+01 3.177039530e+01 1.94 1.457662083e+01 1.457662083e+01 2.356249928e+01 2.356249928e+01 8.587334279e+00 8.587334279e+00 8.425676879e+00 8.425676879e+00 2.548558388e+01 2.548558388e+01 1.96 1.090690954e+01 1.090690954e+01 1.828615642e+01 1.828615642e+01 6.251640021e+00 6.251640021e+00 6.105875566e+00 6.105875566e+00 2.002991971e+01 2.002991971e+01 1.98 7.793456453e+00 7.793456453e+00 1.377911344e+01 1.377911344e+01 4.263304048e+00 4.263304048e+00 4.133784567e+00 4.133784567e+00 1.536891897e+01 1.536891897e+01 2.00 5.200205157e+00 5.200205157e+00 9.993593038e+00 9.993593038e+00 2.602482070e+00 2.602482070e+00 2.489049384e+00 2.489049384e+00 1.145022869e+01 1.145022869e+01 2.02 3.081249477e+00 3.081249477e+00 6.868818331e+00 6.868818331e+00 1.243148306e+00 1.243148306e+00 1.145210807e+00 1.145210807e+00 8.207867656e+00 8.207867656e+00 2.04 1.384272094e+00 1.384272094e+00 4.335334701e+00 4.335334701e+00 1.548664647e-01 1.548664647e-01 7.141486286e-02 7.141486286e-02 5.565690092e+00 5.565690092e+00 2.06 5.375642982e-02 5.375642982e-02 2.317881397e+00 2.317881397e+00 -6.966214284e-01 -6.966214284e-01 -7.669198130e-01 -7.669198130e-01 3.443334947e+00 3.443334947e+00 2.08 -9.663877483e-01 -9.663877483e-01 7.399725947e-01 7.399725947e-01 -1.346491928e+00 -1.346491928e+00 -1.405106640e+00 -1.405106640e+00 1.763480765e+00 1.763480765e+00 2.10 -1.730430328e+00 -1.730430328e+00 -4.725406485e-01 -4.725406485e-01 -1.828674093e+00 -1.828674093e+00 -1.877168180e+00 -1.877168180e+00 4.519364183e-01 4.519364183e-01 2.12 -2.305936172e+00 -2.305936172e+00 -1.411299960e+00 -1.411299960e+00 -2.186110527e+00 -2.186110527e+00 -2.227056834e+00 -2.227056834e+00 -5.823786745e-01 -5.823786745e-01 2.14 -2.743478490e+00 -2.743478490e+00 -2.143951199e+00 -2.143951199e+00 -2.450781262e+00 -2.450781262e+00 -2.484947845e+00 -2.484947845e+00 -1.406240518e+00 -1.406240518e+00 2.16 -3.068000007e+00 -3.068000007e+00 -2.703788283e+00 -2.703788283e+00 -2.637863514e+00 -2.637863514e+00 -2.666038688e+00 -2.666038688e+00 -2.051995468e+00 -2.051995468e+00 2.18 -3.301795357e+00 -3.301795357e+00 -3.122320028e+00 -3.122320028e+00 -2.761837635e+00 -2.761837635e+00 -2.784825232e+00 -2.784825232e+00 -2.550223858e+00 -2.550223858e+00 2.20 -3.464934696e+00 -3.464934696e+00 -3.428518504e+00 -3.428518504e+00 -2.836502580e+00 -2.836502580e+00 -2.855112956e+00 -2.855112956e+00 -2.929825996e+00 -2.929825996e+00 2.22 -3.576058441e+00 -3.576058441e+00 -3.649107372e+00 -3.649107372e+00 -2.874827013e+00 -2.874827013e+00 -2.889867015e+00 -2.889867015e+00 -3.218191353e+00 -3.218191353e+00 2.24 -3.652493964e+00 -3.652493964e+00 -3.809339760e+00 -3.809339760e+00 -2.889060505e+00 -2.889060505e+00 -2.901343914e+00 -2.901343914e+00 -3.441247189e+00 -3.441247189e+00 2.26 -3.710230670e+00 -3.710230670e+00 -3.932956324e+00 -3.932956324e+00 -2.890752484e+00 -2.890752484e+00 -2.901043608e+00 -2.901043608e+00 -3.623140649e+00 -3.623140649e+00 2.28 -3.758944830e+00 -3.758944830e+00 -4.035469551e+00 -4.035469551e+00 -2.887382840e+00 -2.887382840e+00 -2.896082512e+00 -2.896082512e+00 -3.779306849e+00 -3.779306849e+00 2.30 -3.801357817e+00 -3.801357817e+00 -4.123298631e+00 -4.123298631e+00 -2.881915559e+00 -2.881915559e+00 -2.889361140e+00 -2.889361140e+00 -3.916053308e+00 -3.916053308e+00 2.32 -3.839063676e+00 -3.839063676e+00 -4.201509879e+00 -4.201509879e+00 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