# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Ko-W-S-Hur-J-Hwang-J-Y-Chun-Y-B--Cu-Ni-Ti # implementation = 2024--Ko-W-S--Cu-Ni-Ti--LAMMPS--ipr1 # composition = CuTi # 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 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 3.661189753e+02 3.661189753e+02 3.819457765e+02 3.819457765e+02 nan nan 0.80 nan nan nan nan 3.441861282e+02 3.441861282e+02 3.582731323e+02 3.582731323e+02 nan nan 0.82 nan nan nan nan 3.234953866e+02 3.234953866e+02 3.360155655e+02 3.360155655e+02 nan nan 0.84 nan nan nan nan 3.039790155e+02 3.039790155e+02 3.150891578e+02 3.150891578e+02 nan nan 0.86 nan nan nan nan 2.855728639e+02 2.855728639e+02 2.954150256e+02 2.954150256e+02 nan nan 0.88 nan nan nan nan 2.682161807e+02 2.682161807e+02 2.769190092e+02 2.769190092e+02 nan nan 0.90 3.905806887e+02 3.905806887e+02 nan nan 2.518514383e+02 2.518514383e+02 2.595313821e+02 2.595313821e+02 nan nan 0.92 3.668497230e+02 3.668497230e+02 nan nan 2.364241675e+02 2.364241675e+02 2.431865802e+02 2.431865802e+02 nan nan 0.94 3.444706022e+02 3.444706022e+02 nan nan 2.218827983e+02 2.218827983e+02 2.278229462e+02 2.278229462e+02 nan nan 0.96 3.233695325e+02 3.233695325e+02 nan nan 2.081785101e+02 2.081785101e+02 2.133824914e+02 2.133824914e+02 nan nan 0.98 3.034766158e+02 3.034766158e+02 4.291184213e+02 4.291184213e+02 1.952650893e+02 1.952650893e+02 1.998106727e+02 1.998106727e+02 nan nan 1.00 2.847256494e+02 2.847256494e+02 4.030678370e+02 4.030678370e+02 1.830987935e+02 1.830987935e+02 1.870561830e+02 1.870561830e+02 4.371430855e+02 4.371430855e+02 1.02 2.670539368e+02 2.670539368e+02 3.784981669e+02 3.784981669e+02 1.716382232e+02 1.716382232e+02 1.750707550e+02 1.750707550e+02 4.104879298e+02 4.104879298e+02 1.04 2.504021069e+02 2.504021069e+02 3.553286669e+02 3.553286669e+02 1.608441999e+02 1.608441999e+02 1.638089777e+02 1.638089777e+02 3.853525037e+02 3.853525037e+02 1.06 2.347139427e+02 2.347139427e+02 3.334828536e+02 3.334828536e+02 1.506796498e+02 1.506796498e+02 1.532281238e+02 1.532281238e+02 3.616540569e+02 3.616540569e+02 1.08 2.199362190e+02 2.199362190e+02 3.128882857e+02 3.128882857e+02 1.411094945e+02 1.411094945e+02 1.432879880e+02 1.432879880e+02 3.393141756e+02 3.393141756e+02 1.10 2.060185474e+02 2.060185474e+02 2.934763561e+02 2.934763561e+02 1.321005460e+02 1.321005460e+02 1.339507361e+02 1.339507361e+02 3.182585622e+02 3.182585622e+02 1.12 1.929132297e+02 1.929132297e+02 2.751820948e+02 2.751820948e+02 1.236214082e+02 1.236214082e+02 1.251807622e+02 1.251807622e+02 2.984168251e+02 2.984168251e+02 1.14 1.805751185e+02 1.805751185e+02 2.579439816e+02 2.579439816e+02 1.156423827e+02 1.156423827e+02 1.169445557e+02 1.169445557e+02 2.797222808e+02 2.797222808e+02 1.16 1.689614850e+02 1.689614850e+02 2.417037681e+02 2.417037681e+02 1.081353797e+02 1.081353797e+02 1.092105763e+02 1.092105763e+02 2.621117640e+02 2.621117640e+02 1.18 1.580318928e+02 1.580318928e+02 2.264063084e+02 2.264063084e+02 1.010738333e+02 1.010738333e+02 1.019491362e+02 1.019491362e+02 2.455254487e+02 2.455254487e+02 1.20 1.477480793e+02 1.477480793e+02 2.119993995e+02 2.119993995e+02 9.443262147e+01 9.443262147e+01 9.513229055e+01 9.513229055e+01 2.299066771e+02 2.299066771e+02 1.22 1.380738419e+02 1.380738419e+02 1.984336277e+02 1.984336277e+02 8.818798986e+01 8.818798986e+01 8.873373334e+01 8.873373334e+01 2.152017981e+02 2.152017981e+02 1.24 1.289749304e+02 1.289749304e+02 1.856622249e+02 1.856622249e+02 8.231747942e+01 8.231747942e+01 8.272870067e+01 8.272870067e+01 2.013600127e+02 2.013600127e+02 1.26 1.204189457e+02 1.204189457e+02 1.736409306e+02 1.736409306e+02 7.679985814e+01 7.679985814e+01 7.709387951e+01 7.709387951e+01 1.883332286e+02 1.883332286e+02 1.28 1.123752418e+02 1.123752418e+02 1.623278617e+02 1.623278617e+02 7.161505589e+01 7.161505589e+01 7.180732189e+01 7.180732189e+01 1.760759203e+02 1.760759203e+02 1.30 1.048148348e+02 1.048148348e+02 1.516833887e+02 1.516833887e+02 6.674410300e+01 6.674410300e+01 6.684836452e+01 6.684836452e+01 1.645449981e+02 1.645449981e+02 1.32 9.771031519e+01 9.771031519e+01 1.416700180e+02 1.416700180e+02 6.216907169e+01 6.216907169e+01 6.219755321e+01 6.219755321e+01 1.536996822e+02 1.536996822e+02 1.34 9.103576509e+01 9.103576509e+01 1.322522804e+02 1.322522804e+02 5.787302070e+01 5.787302070e+01 5.783657170e+01 5.783657170e+01 1.435013835e+02 1.435013835e+02 1.36 8.476667988e+01 8.476667988e+01 1.233966251e+02 1.233966251e+02 5.383994283e+01 5.383994283e+01 5.374817500e+01 5.374817500e+01 1.339135910e+02 1.339135910e+02 1.38 7.887989350e+01 7.887989350e+01 1.150713192e+02 1.150713192e+02 5.005471501e+01 5.005471501e+01 4.991612656e+01 4.991612656e+01 1.249017637e+02 1.249017637e+02 1.40 7.335350778e+01 7.335350778e+01 1.072463525e+02 1.072463525e+02 4.650305114e+01 4.650305114e+01 4.632513924e+01 4.632513924e+01 1.164332292e+02 1.164332292e+02 1.42 6.816682542e+01 6.816682542e+01 9.989334662e+01 9.989334662e+01 4.317145728e+01 4.317145728e+01 4.296081986e+01 4.296081986e+01 1.084770862e+02 1.084770862e+02 1.44 6.330028630e+01 6.330028630e+01 9.298546942e+01 9.298546942e+01 4.004718918e+01 4.004718918e+01 3.980961701e+01 3.980961701e+01 1.010041126e+02 1.010041126e+02 1.46 5.873540715e+01 5.873540715e+01 8.649735325e+01 8.649735325e+01 3.711821202e+01 3.711821202e+01 3.685877192e+01 3.685877192e+01 9.398667805e+01 9.398667805e+01 1.48 5.445472437e+01 5.445472437e+01 8.040501777e+01 8.040501777e+01 3.437316227e+01 3.437316227e+01 3.409627236e+01 3.409627236e+01 8.739866086e+01 8.739866086e+01 1.50 5.044173962e+01 5.044173962e+01 7.468579646e+01 7.468579646e+01 3.180131144e+01 3.180131144e+01 3.151080913e+01 3.151080913e+01 8.121536896e+01 8.121536896e+01 1.52 4.668086851e+01 4.668086851e+01 6.931826717e+01 6.931826717e+01 2.939253184e+01 2.939253184e+01 2.909173522e+01 2.909173522e+01 7.541346512e+01 7.541346512e+01 1.54 4.315739167e+01 4.315739167e+01 6.428218599e+01 6.428218599e+01 2.713726398e+01 2.713726398e+01 2.682902735e+01 2.682902735e+01 6.997089570e+01 6.997089570e+01 1.56 3.985740849e+01 3.985740849e+01 5.955842465e+01 5.955842465e+01 2.502648573e+01 2.502648573e+01 2.471324971e+01 2.471324971e+01 6.486682301e+01 6.486682301e+01 1.58 3.676779333e+01 3.676779333e+01 5.512891122e+01 5.512891122e+01 2.305168312e+01 2.305168312e+01 2.273551995e+01 2.273551995e+01 6.008156129e+01 6.008156129e+01 1.60 3.387615383e+01 3.387615383e+01 5.097657369e+01 5.097657369e+01 2.120482253e+01 2.120482253e+01 2.088747702e+01 2.088747702e+01 5.559651564e+01 5.559651564e+01 1.62 3.117079150e+01 3.117079150e+01 4.708528659e+01 4.708528659e+01 1.947832440e+01 1.947832440e+01 1.916125095e+01 1.916125095e+01 5.139412424e+01 5.139412424e+01 1.64 2.864066441e+01 2.864066441e+01 4.343982044e+01 4.343982044e+01 1.786503832e+01 1.786503832e+01 1.754943443e+01 1.754943443e+01 4.745780352e+01 4.745780352e+01 1.66 2.627535169e+01 2.627535169e+01 4.002579362e+01 4.002579362e+01 1.635821932e+01 1.635821932e+01 1.604505599e+01 1.604505599e+01 4.377189590e+01 4.377189590e+01 1.68 2.406501999e+01 2.406501999e+01 3.682962690e+01 3.682962690e+01 1.495150541e+01 1.495150541e+01 1.464155469e+01 1.464155469e+01 4.032162045e+01 4.032162045e+01 1.70 2.200039171e+01 2.200039171e+01 3.383850037e+01 3.383850037e+01 1.363889634e+01 1.363889634e+01 1.333275639e+01 1.333275639e+01 3.709302596e+01 3.709302596e+01 1.72 2.007271476e+01 2.007271476e+01 3.104031239e+01 3.104031239e+01 1.241473337e+01 1.241473337e+01 1.211285126e+01 1.211285126e+01 3.407294633e+01 3.407294633e+01 1.74 1.827373410e+01 1.827373410e+01 2.842364096e+01 2.842364096e+01 1.127368010e+01 1.127368010e+01 1.097637268e+01 1.097637268e+01 3.124895841e+01 3.124895841e+01 1.76 1.659566461e+01 1.659566461e+01 2.597770694e+01 2.597770694e+01 1.021070433e+01 1.021070433e+01 9.918177298e+00 9.918177298e+00 2.860934191e+01 2.860934191e+01 1.78 1.503116547e+01 1.503116547e+01 2.369233919e+01 2.369233919e+01 9.221060827e+00 9.221060827e+00 8.933426199e+00 8.933426199e+00 2.614304133e+01 2.614304133e+01 1.80 1.357331590e+01 1.357331590e+01 2.155794164e+01 2.155794164e+01 8.300275005e+00 8.300275005e+00 8.017567227e+00 8.017567227e+00 2.383963004e+01 2.383963004e+01 1.82 1.221559214e+01 1.221559214e+01 1.956546202e+01 1.956546202e+01 7.444127442e+00 7.444127442e+00 7.166318245e+00 7.166318245e+00 2.168927600e+01 2.168927600e+01 1.84 1.095184562e+01 1.095184562e+01 1.770636220e+01 1.770636220e+01 6.648639249e+00 6.648639249e+00 6.375651343e+00 6.375651343e+00 1.968270938e+01 1.968270938e+01 1.86 9.776282434e+00 9.776282434e+00 1.597259021e+01 1.597259021e+01 5.910058235e+00 5.910058235e+00 5.641777973e+00 5.641777973e+00 1.781119192e+01 1.781119192e+01 1.88 8.683443694e+00 8.683443694e+00 1.435655361e+01 1.435655361e+01 5.224845792e+00 5.224845792e+00 4.961134883e+00 4.961134883e+00 1.606648772e+01 1.606648772e+01 1.90 7.668187095e+00 7.668187095e+00 1.285109433e+01 1.285109433e+01 4.589664570e+00 4.589664570e+00 4.330370846e+00 4.330370846e+00 1.444083571e+01 1.444083571e+01 1.92 6.725669386e+00 6.725669386e+00 1.144946488e+01 1.144946488e+01 4.001366843e+00 4.001366843e+00 3.746334153e+00 3.746334153e+00 1.292692352e+01 1.292692352e+01 1.94 5.851329769e+00 5.851329769e+00 1.014530567e+01 1.014530567e+01 3.456983551e+00 3.456983551e+00 3.206060770e+00 3.206060770e+00 1.151786268e+01 1.151786268e+01 1.96 5.040874236e+00 5.040874236e+00 8.932623767e+00 8.932623767e+00 2.953714062e+00 2.953714062e+00 2.706763178e+00 2.706763178e+00 1.020716519e+01 1.020716519e+01 1.98 4.290260689e+00 4.290260689e+00 7.805772553e+00 7.805772553e+00 2.488916546e+00 2.488916546e+00 2.245819838e+00 2.245819838e+00 8.988721316e+00 8.988721316e+00 2.00 3.595684880e+00 3.595684880e+00 6.759432602e+00 6.759432602e+00 2.060099000e+00 2.060099000e+00 1.820765224e+00 1.820765224e+00 7.856778508e+00 7.856778508e+00 2.02 2.953567135e+00 2.953567135e+00 5.788593561e+00 5.788593561e+00 1.664910904e+00 1.664910904e+00 1.429280441e+00 1.429280441e+00 6.805921534e+00 6.805921534e+00 2.04 2.360539779e+00 2.360539779e+00 4.888536949e+00 4.888536949e+00 1.301135441e+00 1.301135441e+00 1.069184368e+00 1.069184368e+00 5.831053587e+00 5.831053587e+00 2.06 1.813434957e+00 1.813434957e+00 4.054819921e+00 4.054819921e+00 9.666823028e-01 9.666823028e-01 7.384252969e-01 7.384252969e-01 4.927378445e+00 4.927378445e+00 2.08 1.309273866e+00 1.309273866e+00 3.283259907e+00 3.283259907e+00 6.595810367e-01 6.595810367e-01 4.350730788e-01 4.350730788e-01 4.090383601e+00 4.090383601e+00 2.10 8.452557128e-01 8.452557128e-01 2.569920029e+00 2.569920029e+00 3.779748772e-01 3.779748772e-01 1.573117227e-01 1.573117227e-01 3.315824243e+00 3.315824243e+00 2.12 4.187477401e-01 4.187477401e-01 1.911095360e+00 1.911095360e+00 1.201150703e-01 1.201150703e-01 -9.656755955e-02 -9.656755955e-02 2.599708160e+00 2.599708160e+00 2.14 2.727569239e-02 2.727569239e-02 1.303299895e+00 1.303299895e+00 -1.154810276e-01 -1.154810276e-01 -3.276967470e-01 -3.276967470e-01 1.938281428e+00 1.938281428e+00 2.16 -3.314852171e-01 -3.314852171e-01 7.432542146e-01 7.432542146e-01 -3.287636983e-01 -3.287636983e-01 -5.337547783e-01 -5.337547783e-01 1.328014865e+00 1.328014865e+00 2.18 -6.597188134e-01 -6.597188134e-01 2.278738530e-01 2.278738530e-01 -5.246638367e-01 -5.246638367e-01 -7.249234386e-01 -7.249234386e-01 7.655912590e-01 7.655912590e-01 2.20 -9.594760336e-01 -9.594760336e-01 -2.457417375e-01 -2.457417375e-01 -7.032090922e-01 -7.032090922e-01 -8.986823982e-01 -8.986823982e-01 2.478932491e-01 2.478932491e-01 2.22 -1.232682550e+00 -1.232682550e+00 -6.803196136e-01 -6.803196136e-01 -8.653007019e-01 -8.653007019e-01 -1.055710532e+00 -1.055710532e+00 -2.280081143e-01 -2.280081143e-01 2.24 -1.481145959e+00 -1.481145959e+00 -1.078423177e+00 -1.078423177e+00 -1.012137550e+00 -1.012137550e+00 -1.197196375e+00 -1.197196375e+00 -6.648641657e-01 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