# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Lee-J-S-Ko-W-S-Grabowski-B--Nb-Ni-Ti # implementation = 2022--Lee-J-S--Nb-Ni-Ti--LAMMPS--ipr1 # composition = NbNiTi2 # 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 2026-08-31 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 2.209668619e+02 2.209668619e+02 1.00 2.086936623e+02 2.086936623e+02 1.02 1.970370892e+02 1.970370892e+02 1.04 1.859680787e+02 1.859680787e+02 1.06 1.754588360e+02 1.754588360e+02 1.08 1.654827875e+02 1.654827875e+02 1.10 1.560145333e+02 1.560145333e+02 1.12 1.470298022e+02 1.470298022e+02 1.14 1.385054068e+02 1.385054068e+02 1.16 1.304192006e+02 1.304192006e+02 1.18 1.227500360e+02 1.227500360e+02 1.20 1.154777238e+02 1.154777238e+02 1.22 1.085829938e+02 1.085829938e+02 1.24 1.020474571e+02 1.020474571e+02 1.26 9.585356900e+01 9.585356900e+01 1.28 8.998459369e+01 8.998459369e+01 1.30 8.442457006e+01 8.442457006e+01 1.32 7.915827859e+01 7.915827859e+01 1.34 7.417120954e+01 7.417120954e+01 1.36 6.944953228e+01 6.944953228e+01 1.38 6.498006575e+01 6.498006575e+01 1.40 6.075025007e+01 6.075025007e+01 1.42 5.674811920e+01 5.674811920e+01 1.44 5.296227469e+01 5.296227469e+01 1.46 4.938186047e+01 4.938186047e+01 1.48 4.599653855e+01 4.599653855e+01 1.50 4.279646583e+01 4.279646583e+01 1.52 3.977227173e+01 3.977227173e+01 1.54 3.691503681e+01 3.691503681e+01 1.56 3.421627224e+01 3.421627224e+01 1.58 3.166790009e+01 3.166790009e+01 1.60 2.926223454e+01 2.926223454e+01 1.62 2.699196375e+01 2.699196375e+01 1.64 2.485013264e+01 2.485013264e+01 1.66 2.283012628e+01 2.283012628e+01 1.68 2.092565410e+01 2.092565410e+01 1.70 1.913073470e+01 1.913073470e+01 1.72 1.743968138e+01 1.743968138e+01 1.74 1.584708825e+01 1.584708825e+01 1.76 1.434781703e+01 1.434781703e+01 1.78 1.293698436e+01 1.293698436e+01 1.80 1.160994969e+01 1.160994969e+01 1.82 1.036230375e+01 1.036230375e+01 1.84 9.189857478e+00 9.189857478e+00 1.86 8.088631524e+00 8.088631524e+00 1.88 7.054846141e+00 7.054846141e+00 1.90 6.084911604e+00 6.084911604e+00 1.92 5.175419037e+00 5.175419037e+00 1.94 4.323131662e+00 4.323131662e+00 1.96 3.524976461e+00 3.524976461e+00 1.98 2.778036213e+00 2.778036213e+00 2.00 2.079541899e+00 2.079541899e+00 2.02 1.426865467e+00 1.426865467e+00 2.04 8.175129359e-01 8.175129359e-01 2.06 2.491178095e-01 2.491178095e-01 2.08 -2.805651853e-01 -2.805651853e-01 2.10 -7.736660784e-01 -7.736660784e-01 2.12 -1.232205345e+00 -1.232205345e+00 2.14 -1.658099328e+00 -1.658099328e+00 2.16 -2.053165404e+00 -2.053165404e+00 2.18 -2.419126902e+00 -2.419126902e+00 2.20 -2.757617788e+00 -2.757617788e+00 2.22 -3.070187125e+00 -3.070187125e+00 2.24 -3.358303316e+00 -3.358303316e+00 2.26 -3.623358150e+00 -3.623358150e+00 2.28 -3.866670646e+00 -3.866670646e+00 2.30 -4.089490712e+00 -4.089490712e+00 2.32 -4.293002632e+00 -4.293002632e+00 2.34 -4.478328376e+00 -4.478328376e+00 2.36 -4.646530755e+00 -4.646530755e+00 2.38 -4.798616416e+00 -4.798616416e+00 2.40 -4.935538697e+00 -4.935538697e+00 2.42 -5.058200335e+00 -5.058200335e+00 2.44 -5.167456050e+00 -5.167456050e+00 2.46 -5.264114987e+00 -5.264114987e+00 2.48 -5.348943056e+00 -5.348943056e+00 2.50 -5.422665139e+00 -5.422665139e+00 2.52 -5.485967198e+00 -5.485967198e+00 2.54 -5.539498276e+00 -5.539498276e+00 2.56 -5.583872396e+00 -5.583872396e+00 2.58 -5.619670365e+00 -5.619670365e+00 2.60 -5.647441492e+00 -5.647441492e+00 2.62 -5.667705216e+00 -5.667705216e+00 2.64 -5.680952653e+00 -5.680952653e+00 2.66 -5.687648066e+00 -5.687648066e+00 2.68 -5.688230259e+00 -5.688230259e+00 2.70 -5.683113903e+00 -5.683113903e+00 2.72 -5.672690793e+00 -5.672690793e+00 2.74 -5.657331043e+00 -5.657331043e+00 2.76 -5.637384217e+00 -5.637384217e+00 2.78 -5.613180408e+00 -5.613180408e+00 2.80 -5.585031253e+00 -5.585031253e+00 2.82 -5.553230908e+00 -5.553230908e+00 2.84 -5.518056965e+00 -5.518056965e+00 2.86 -5.479771318e+00 -5.479771318e+00 2.88 -5.438621002e+00 -5.438621002e+00 2.90 -5.394838964e+00 -5.394838964e+00 2.92 -5.348644819e+00 -5.348644819e+00 2.94 -5.300245550e+00 -5.300245550e+00 2.96 -5.249836176e+00 -5.249836176e+00 2.98 -5.197600393e+00 -5.197600393e+00 3.00 -5.143711170e+00 -5.143711170e+00 3.02 -5.088292763e+00 -5.088292763e+00 3.04 -5.031194250e+00 -5.031194250e+00 3.06 -4.972872854e+00 -4.972872854e+00 3.08 -4.914472606e+00 -4.914472606e+00 3.10 -4.855125427e+00 -4.855125427e+00 3.12 -4.794938263e+00 -4.794938263e+00 3.14 -4.734024308e+00 -4.734024308e+00 3.16 -4.672489854e+00 -4.672489854e+00 3.18 -4.610434652e+00 -4.610434652e+00 3.20 -4.547952269e+00 -4.547952269e+00 3.22 -4.485130415e+00 -4.485130415e+00 3.24 -4.422051265e+00 -4.422051265e+00 3.26 -4.358791749e+00 -4.358791749e+00 3.28 -4.295423844e+00 -4.295423844e+00 3.30 -4.232014837e+00 -4.232014837e+00 3.32 -4.168627579e+00 -4.168627579e+00 3.34 -4.105320732e+00 -4.105320732e+00 3.36 -4.042148989e+00 -4.042148989e+00 3.38 -3.979163299e+00 -3.979163299e+00 3.40 -3.916411065e+00 -3.916411065e+00 3.42 -3.853936344e+00 -3.853936344e+00 3.44 -3.791780028e+00 -3.791780028e+00 3.46 -3.729980021e+00 -3.729980021e+00 3.48 -3.668571403e+00 -3.668571403e+00 3.50 -3.607586585e+00 -3.607586585e+00 3.52 -3.547055464e+00 -3.547055464e+00 3.54 -3.487005556e+00 -3.487005556e+00 3.56 -3.427462134e+00 -3.427462134e+00 3.58 -3.368448355e+00 -3.368448355e+00 3.60 -3.309985377e+00 -3.309985377e+00 3.62 -3.252092473e+00 -3.252092473e+00 3.64 -3.194787141e+00 -3.194787141e+00 3.66 -3.138085203e+00 -3.138085203e+00 3.68 -3.082000903e+00 -3.082000903e+00 3.70 -3.026546998e+00 -3.026546998e+00 3.72 -2.971734843e+00 -2.971734843e+00 3.74 -2.917574477e+00 -2.917574477e+00 3.76 -2.864074696e+00 -2.864074696e+00 3.78 -2.811243131e+00 -2.811243131e+00 3.80 -2.759086315e+00 -2.759086315e+00 3.82 -2.707609746e+00 -2.707609746e+00 3.84 -2.656817959e+00 -2.656817959e+00 3.86 -2.606714573e+00 -2.606714573e+00 3.88 -2.557302359e+00 -2.557302359e+00 3.90 -2.508583282e+00 -2.508583282e+00 3.92 -2.460558559e+00 -2.460558559e+00 3.94 -2.413228705e+00 -2.413228705e+00 3.96 -2.366593575e+00 -2.366593575e+00 3.98 -2.320652410e+00 -2.320652410e+00 4.00 -2.275403875e+00 -2.275403875e+00 4.02 -2.230846099e+00 -2.230846099e+00 4.04 -2.186976711e+00 -2.186976711e+00 4.06 -2.143792871e+00 -2.143792871e+00 4.08 -2.101291308e+00 -2.101291308e+00 4.10 -2.059468346e+00 -2.059468346e+00 4.12 -2.018319932e+00 -2.018319932e+00 4.14 -1.977841671e+00 -1.977841671e+00 4.16 -1.938028843e+00 -1.938028843e+00 4.18 -1.898876432e+00 -1.898876432e+00 4.20 -1.860379147e+00 -1.860379147e+00 4.22 -1.822531449e+00 -1.822531449e+00 4.24 -1.785327564e+00 -1.785327564e+00 4.26 -1.748555776e+00 -1.748555776e+00 4.28 -1.708132124e+00 -1.708132124e+00 4.30 -1.651735723e+00 -1.651735723e+00 4.32 -1.566078215e+00 -1.566078215e+00 4.34 -1.515355615e+00 -1.515355615e+00 4.36 -1.485532184e+00 -1.485532184e+00 4.38 -1.456160517e+00 -1.456160517e+00 4.40 -1.427238701e+00 -1.427238701e+00 4.42 -1.398764652e+00 -1.398764652e+00 4.44 -1.370736120e+00 -1.370736120e+00 4.46 -1.343150698e+00 -1.343150698e+00 4.48 -1.316005829e+00 -1.316005829e+00 4.50 -1.289298818e+00 -1.289298818e+00 4.52 -1.263026830e+00 -1.263026830e+00 4.54 -1.237186906e+00 -1.237186906e+00 4.56 -1.211775961e+00 -1.211775961e+00 4.58 -1.186790796e+00 -1.186790796e+00 4.60 -1.162228098e+00 -1.162228098e+00 4.62 -1.138084449e+00 -1.138084449e+00 4.64 -1.114356326e+00 -1.114356326e+00 4.66 -1.091040112e+00 -1.091040112e+00 4.68 -1.068132092e+00 -1.068132092e+00 4.70 -1.045628465e+00 -1.045628465e+00 4.72 -1.023525343e+00 -1.023525343e+00 4.74 -1.001818753e+00 -1.001818753e+00 4.76 -9.805046482e-01 -9.805046482e-01 4.78 -9.595789032e-01 -9.595789032e-01 4.80 -9.390373225e-01 -9.390373225e-01 4.82 -9.188756426e-01 -9.188756426e-01 4.84 -8.990895355e-01 -8.990895355e-01 4.86 -8.796746122e-01 -8.796746122e-01 4.88 -8.606264268e-01 -8.606264268e-01 4.90 -8.419404794e-01 -8.419404794e-01 4.92 -8.220582052e-01 -8.220582052e-01 4.94 -7.812974710e-01 -7.812974710e-01 4.96 -6.658177137e-01 -6.658177137e-01 4.98 -3.869254224e-01 -3.869254224e-01 5.00 -3.097395690e-22 -3.095962799e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 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