# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Sun-Y-Mendelev-M-I-Zhang-F-et-al--Fe-Ni # implementation = 2024--Sun-Y--Fe-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 2024-03-01 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 nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan 4.482378191e+04 4.482378191e+04 nan nan 0.84 nan nan nan nan 4.023250272e+04 4.023250272e+04 nan nan 0.86 nan nan nan nan 3.606291864e+04 3.606291864e+04 nan nan 0.88 nan nan nan nan 3.226785149e+04 3.226785149e+04 nan nan 0.90 nan nan nan nan 2.880638029e+04 2.880638029e+04 nan nan 0.92 5.058356513e+04 5.058356513e+04 nan nan 2.564287883e+04 2.564287883e+04 nan nan 0.94 4.609813606e+04 4.609813606e+04 nan nan 2.274644656e+04 2.274644656e+04 nan nan 0.96 4.198237018e+04 4.198237018e+04 nan nan 2.008974401e+04 2.008974401e+04 nan nan 0.98 3.819923150e+04 3.819923150e+04 nan nan 1.764840696e+04 1.764840696e+04 nan nan 1.00 3.471594779e+04 3.471594779e+04 nan nan 1.540098166e+04 1.540098166e+04 nan nan 1.02 3.150303972e+04 3.150303972e+04 nan nan 1.332830428e+04 1.332830428e+04 nan nan 1.04 2.853447717e+04 2.853447717e+04 4.330703312e+04 4.330703312e+04 1.141354702e+04 1.141354702e+04 4.667464929e+04 4.667464929e+04 1.06 2.578758383e+04 2.578758383e+04 3.972569162e+04 3.972569162e+04 9.642089554e+03 9.642089554e+03 4.290455141e+04 4.290455141e+04 1.08 2.324234871e+04 2.324234871e+04 3.640630662e+04 3.640630662e+04 8.000907980e+03 8.000907980e+03 3.941007240e+04 3.941007240e+04 1.10 2.088089145e+04 2.088089145e+04 3.332546017e+04 3.332546017e+04 6.478375035e+03 6.478375035e+03 3.616658158e+04 3.616658158e+04 1.12 1.868699317e+04 1.868699317e+04 3.046229537e+04 3.046229537e+04 5.064132287e+03 5.064132287e+03 3.315210552e+04 3.315210552e+04 1.14 1.664613555e+04 1.664613555e+04 2.779820133e+04 2.779820133e+04 3.748910591e+03 3.748910591e+03 3.034701489e+04 3.034701489e+04 1.16 1.474530265e+04 1.474530265e+04 2.531643759e+04 2.531643759e+04 2.613729513e+03 2.613729513e+03 2.773366471e+04 2.773366471e+04 1.18 1.297280351e+04 1.297280351e+04 2.300187357e+04 2.300187357e+04 1.816978478e+03 1.816978478e+03 2.529618101e+04 2.529618101e+04 1.20 1.131812008e+04 1.131812008e+04 2.084082049e+04 2.084082049e+04 1.264023261e+03 1.264023261e+03 2.302022930e+04 2.302022930e+04 1.22 9.771745452e+03 9.771745452e+03 1.882091812e+04 1.882091812e+04 8.815277677e+02 8.815277677e+02 2.089282626e+04 2.089282626e+04 1.24 8.325055040e+03 8.325055040e+03 1.693098337e+04 1.693098337e+04 6.170002712e+02 6.170002712e+02 1.890218069e+04 1.890218069e+04 1.26 6.970205878e+03 6.970205878e+03 1.516086682e+04 1.516086682e+04 4.340421470e+02 4.340421470e+02 1.703755798e+04 1.703755798e+04 1.28 5.700076755e+03 5.700076755e+03 1.350133870e+04 1.350133870e+04 3.074586344e+02 3.074586344e+02 1.528919788e+04 1.528919788e+04 1.30 4.508205468e+03 4.508205468e+03 1.194396781e+04 1.194396781e+04 2.198071562e+02 2.198071562e+02 1.364824386e+04 1.364824386e+04 1.32 3.388700339e+03 3.388700339e+03 1.048112665e+04 1.048112665e+04 1.590162124e+02 1.590162124e+02 1.210665644e+04 1.210665644e+04 1.34 2.455367615e+03 2.455367615e+03 9.105818867e+03 9.105818867e+03 1.167360588e+02 1.167360588e+02 1.065712174e+04 1.065712174e+04 1.36 1.777330776e+03 1.777330776e+03 7.811599950e+03 7.811599950e+03 8.718840832e+01 8.718840832e+01 9.292973977e+03 9.292973977e+03 1.38 1.284747282e+03 1.284747282e+03 6.592610565e+03 6.592610565e+03 6.638069898e+01 6.638069898e+01 8.008115402e+03 8.008115402e+03 1.40 9.281590705e+02 9.281590705e+02 5.443515665e+03 5.443515665e+03 5.156561076e+01 5.156561076e+01 6.796947020e+03 6.796947020e+03 1.42 6.702731021e+02 6.702731021e+02 4.359435592e+03 4.359435592e+03 4.085217411e+01 4.085217411e+01 5.654330112e+03 5.654330112e+03 1.44 4.839379595e+02 4.839379595e+02 3.335906829e+03 3.335906829e+03 3.295152986e+01 3.295152986e+01 4.575543156e+03 4.575543156e+03 1.46 3.494460409e+02 3.494460409e+02 2.476411047e+03 2.476411047e+03 2.699604824e+01 2.699604824e+01 3.556260162e+03 3.556260162e+03 1.48 2.524856863e+02 2.524856863e+02 1.836139111e+03 1.836139111e+03 2.240327805e+01 2.240327805e+01 2.657072797e+03 2.657072797e+03 1.50 1.826636639e+02 1.826636639e+02 1.359063709e+03 1.359063709e+03 1.878118673e+01 1.878118673e+01 1.980017738e+03 1.980017738e+03 1.52 1.324793965e+02 1.324793965e+02 1.004853379e+03 1.004853379e+03 1.588801766e+01 1.588801766e+01 1.473063514e+03 1.473063514e+03 1.54 9.648477272e+01 9.648477272e+01 7.423086257e+02 7.423086257e+02 1.354824142e+01 1.354824142e+01 1.094510224e+03 1.094510224e+03 1.56 7.068409663e+01 7.068409663e+01 5.479091431e+02 5.479091431e+02 1.160767099e+01 1.160767099e+01 8.124893678e+02 8.124893678e+02 1.58 5.218164313e+01 5.218164313e+01 4.041386995e+02 4.041386995e+02 9.954772747e+00 9.954772747e+00 6.025948153e+02 6.025948153e+02 1.60 3.888903941e+01 3.888903941e+01 2.979442318e+02 2.979442318e+02 8.510774201e+00 8.510774201e+00 4.465694464e+02 4.465694464e+02 1.62 2.930402845e+01 2.930402845e+01 2.196022967e+02 2.196022967e+02 7.224086787e+00 7.224086787e+00 3.307482083e+02 3.307482083e+02 1.64 2.234856550e+01 2.234856550e+01 1.618805658e+02 1.618805658e+02 6.066545584e+00 6.066545584e+00 2.449011553e+02 2.449011553e+02 1.66 1.725720243e+01 1.725720243e+01 1.194054262e+02 1.194054262e+02 5.024182235e+00 5.024182235e+00 1.813745102e+02 1.813745102e+02 1.68 1.348872731e+01 1.348872731e+01 8.818717156e+01 8.818717156e+01 4.088602328e+00 4.088602328e+00 1.344441876e+02 1.344441876e+02 1.70 1.066194369e+01 1.066194369e+01 6.527109446e+01 6.527109446e+01 3.256178727e+00 3.256178727e+00 9.982774046e+01 9.982774046e+01 1.72 8.510288212e+00 8.510288212e+00 4.847380182e+01 4.847380182e+01 2.525636544e+00 2.525636544e+00 7.432141746e+01 7.432141746e+01 1.74 6.844815773e+00 6.844815773e+00 3.617751326e+01 3.617751326e+01 1.890966372e+00 1.890966372e+00 5.553429136e+01 5.553429136e+01 1.76 5.528304811e+00 5.528304811e+00 2.717606787e+01 2.717606787e+01 1.339144710e+00 1.339144710e+00 4.168725718e+01 4.168725718e+01 1.78 4.460519271e+00 4.460519271e+00 2.056991052e+01 2.056991052e+01 8.533253643e-01 8.533253643e-01 3.146039002e+01 3.146039002e+01 1.80 3.568266754e+00 3.568266754e+00 1.569293779e+01 1.569293779e+01 4.173251400e-01 4.173251400e-01 2.387873159e+01 2.387873159e+01 1.82 2.798096050e+00 2.798096050e+00 1.205686428e+01 1.205686428e+01 1.861076229e-02 1.861076229e-02 1.822451520e+01 1.822451520e+01 1.84 2.111925668e+00 2.111925668e+00 9.307028848e+00 9.307028848e+00 -3.515241741e-01 -3.515241741e-01 1.396965582e+01 1.396965582e+01 1.86 1.485584527e+00 1.485584527e+00 7.187857248e+00 7.187857248e+00 -6.992445948e-01 -6.992445948e-01 1.072811830e+01 1.072811830e+01 1.88 9.065855670e-01 9.065855670e-01 5.517526442e+00 5.517526442e+00 -1.028571200e+00 -1.028571200e+00 8.220934249e+00 8.220934249e+00 1.90 3.705095476e-01 3.705095476e-01 4.166388906e+00 4.166388906e+00 -1.341153110e+00 -1.341153110e+00 6.249046406e+00 6.249046406e+00 1.92 -1.238481192e-01 -1.238481192e-01 3.041604522e+00 3.041604522e+00 -1.636859084e+00 -1.636859084e+00 4.672070661e+00 4.672070661e+00 1.94 -5.762749846e-01 -5.762749846e-01 2.079395620e+00 2.079395620e+00 -1.914161076e+00 -1.914161076e+00 3.391226222e+00 3.391226222e+00 1.96 -9.847449337e-01 -9.847449337e-01 1.238567698e+00 1.238567698e+00 -2.170671237e+00 -2.170671237e+00 2.335668549e+00 2.335668549e+00 1.98 -1.346628155e+00 -1.346628155e+00 4.935122758e-01 4.935122758e-01 -2.404236097e+00 -2.404236097e+00 1.453080164e+00 1.453080164e+00 2.00 -1.662642193e+00 -1.662642193e+00 -1.716324468e-01 -1.716324468e-01 -2.613777142e+00 -2.613777142e+00 7.045772920e-01 7.045772920e-01 2.02 -1.938986872e+00 -1.938986872e+00 -7.673015587e-01 -7.673015587e-01 -2.799719185e+00 -2.799719185e+00 6.110212269e-02 6.110212269e-02 2.04 -2.184654342e+00 -2.184654342e+00 -1.300250466e+00 -1.300250466e+00 -2.963509041e+00 -2.963509041e+00 -4.990549242e-01 -4.990549242e-01 2.06 -2.408393311e+00 -2.408393311e+00 -1.773975679e+00 -1.773975679e+00 -3.106449518e+00 -3.106449518e+00 -9.921985765e-01 -9.921985765e-01 2.08 -2.617321844e+00 -2.617321844e+00 -2.189695433e+00 -2.189695433e+00 -3.228987227e+00 -3.228987227e+00 -1.431019962e+00 -1.431019962e+00 2.10 -2.816324703e+00 -2.816324703e+00 -2.547456461e+00 -2.547456461e+00 -3.330471654e+00 -3.330471654e+00 -1.825580633e+00 -1.825580633e+00 2.12 -3.008002072e+00 -3.008002072e+00 -2.848120639e+00 -2.848120639e+00 -3.410271259e+00 -3.410271259e+00 -2.183811827e+00 -2.183811827e+00 2.14 -3.193415669e+00 -3.193415669e+00 -3.095520962e+00 -3.095520962e+00 -3.469628085e+00 -3.469628085e+00 -2.511369345e+00 -2.511369345e+00 2.16 -3.372462589e+00 -3.372462589e+00 -3.296498407e+00 -3.296498407e+00 -3.511673304e+00 -3.511673304e+00 -2.811650524e+00 -2.811650524e+00 2.18 -3.543120726e+00 -3.543120726e+00 -3.459012672e+00 -3.459012672e+00 -3.539715719e+00 -3.539715719e+00 -3.086010571e+00 -3.086010571e+00 2.20 -3.701613829e+00 -3.701613829e+00 -3.591205796e+00 -3.591205796e+00 -3.556745458e+00 -3.556745458e+00 -3.334303989e+00 -3.334303989e+00 2.22 -3.843642394e+00 -3.843642394e+00 -3.700590113e+00 -3.700590113e+00 -3.565226625e+00 -3.565226625e+00 -3.555788602e+00 -3.555788602e+00 2.24 -3.965421787e+00 -3.965421787e+00 -3.793311600e+00 -3.793311600e+00 -3.566993666e+00 -3.566993666e+00 -3.749823715e+00 -3.749823715e+00 2.26 -4.064279031e+00 -4.064279031e+00 -3.873634193e+00 -3.873634193e+00 -3.563242597e+00 -3.563242597e+00 -3.916403955e+00 -3.916403955e+00 2.28 -4.138955996e+00 -4.138955996e+00 -3.943721902e+00 -3.943721902e+00 -3.554601317e+00 -3.554601317e+00 -4.055934926e+00 -4.055934926e+00 2.30 -4.189691022e+00 -4.189691022e+00 -4.003734912e+00 -4.003734912e+00 -3.541262318e+00 -3.541262318e+00 -4.169247444e+00 -4.169247444e+00 2.32 -4.218184408e+00 -4.218184408e+00 -4.052559851e+00 -4.052559851e+00 -3.523160267e+00 -3.523160267e+00 -4.257761297e+00 -4.257761297e+00 2.34 -4.227245320e+00 -4.227245320e+00 -4.089376114e+00 -4.089376114e+00 -3.500175965e+00 -3.500175965e+00 -4.323056467e+00 -4.323056467e+00 2.36 -4.220205670e+00 -4.220205670e+00 -4.114587740e+00 -4.114587740e+00 -3.472347358e+00 -3.472347358e+00 -4.366853826e+00 -4.366853826e+00 2.38 -4.200302598e+00 -4.200302598e+00 -4.129230466e+00 -4.129230466e+00 -3.440067931e+00 -3.440067931e+00 -4.390998332e+00 -4.390998332e+00 2.40 -4.170100521e+00 -4.170100521e+00 -4.135035821e+00 -4.135035821e+00 -3.404242374e+00 -3.404242374e+00 -4.397324786e+00 -4.397324786e+00 2.42 -4.131279550e+00 -4.131279550e+00 -4.134262850e+00 -4.134262850e+00 -3.366196654e+00 -3.366196654e+00 -4.387702727e+00 -4.387702727e+00 2.44 -4.085151713e+00 -4.085151713e+00 -4.129468926e+00 -4.129468926e+00 -3.327363080e+00 -3.327363080e+00 -4.364650012e+00 -4.364650012e+00 2.46 -4.033521388e+00 -4.033521388e+00 -4.123457477e+00 -4.123457477e+00 -3.289134848e+00 -3.289134848e+00 -4.331405345e+00 -4.331405345e+00 2.48 -3.979125323e+00 -3.979125323e+00 -4.118882973e+00 -4.118882973e+00 -3.252740565e+00 -3.252740565e+00 -4.291231551e+00 -4.291231551e+00 2.50 -3.924679060e+00 -3.924679060e+00 -4.117881848e+00 -4.117881848e+00 -3.219102726e+00 -3.219102726e+00 -4.246975766e+00 -4.246975766e+00 2.52 -3.872311014e+00 -3.872311014e+00 -4.121836632e+00 -4.121836632e+00 -3.188687789e+00 -3.188687789e+00 -4.200836388e+00 -4.200836388e+00 2.54 -3.823451365e+00 -3.823451365e+00 -4.130973049e+00 -4.130973049e+00 -3.161309271e+00 -3.161309271e+00 -4.154311494e+00 -4.154311494e+00 2.56 -3.778811650e+00 -3.778811650e+00 -4.144127623e+00 -4.144127623e+00 -3.136053585e+00 -3.136053585e+00 -4.108369705e+00 -4.108369705e+00 2.58 -3.738440467e+00 -3.738440467e+00 -4.159155781e+00 -4.159155781e+00 -3.111538142e+00 -3.111538142e+00 -4.063714710e+00 -4.063714710e+00 2.60 -3.701843901e+00 -3.701843901e+00 -4.173405288e+00 -4.173405288e+00 -3.086253198e+00 -3.086253198e+00 -4.021086540e+00 -4.021086540e+00 2.62 -3.668157520e+00 -3.668157520e+00 -4.184235812e+00 -4.184235812e+00 -3.058918186e+00 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