# 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 = NbNi # 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 5.065859667e+02 5.065859667e+02 5.034955684e+02 5.034955684e+02 nan nan 0.80 nan nan nan nan 4.719063646e+02 4.719063646e+02 4.694232307e+02 4.694232307e+02 nan nan 0.82 nan nan nan nan 4.396985818e+02 4.396985818e+02 4.377333406e+02 4.377333406e+02 nan nan 0.84 nan nan nan nan 4.097755667e+02 4.097755667e+02 4.082497544e+02 4.082497544e+02 nan nan 0.86 nan nan nan nan 3.819650159e+02 3.819650159e+02 3.808099055e+02 3.808099055e+02 nan nan 0.88 nan nan nan nan 3.561082059e+02 3.561082059e+02 3.552637493e+02 3.552637493e+02 nan nan 0.90 5.424122669e+02 5.424122669e+02 nan nan 3.320589131e+02 3.320589131e+02 3.314727862e+02 3.314727862e+02 nan nan 0.92 5.080412941e+02 5.080412941e+02 nan nan 3.096824174e+02 3.096824174e+02 3.093091598e+02 3.093091598e+02 nan nan 0.94 4.758066937e+02 4.758066937e+02 nan nan 2.888545824e+02 2.888545824e+02 2.886548227e+02 2.886548227e+02 nan nan 0.96 4.455732091e+02 4.455732091e+02 nan nan 2.694610076e+02 2.694610076e+02 2.694007673e+02 2.694007673e+02 nan nan 0.98 4.172144045e+02 4.172144045e+02 5.500971730e+02 5.500971730e+02 2.513962473e+02 2.513962473e+02 2.514463152e+02 2.514463152e+02 nan nan 1.00 3.906120780e+02 3.906120780e+02 5.187829454e+02 5.187829454e+02 2.345630904e+02 2.345630904e+02 2.346984621e+02 2.346984621e+02 5.249598280e+02 5.249598280e+02 1.02 3.656557127e+02 3.656557127e+02 4.891176571e+02 4.891176571e+02 2.188718985e+02 2.188718985e+02 2.190712741e+02 2.190712741e+02 4.952297112e+02 4.952297112e+02 1.04 3.422419648e+02 3.422419648e+02 4.610188121e+02 4.610188121e+02 2.042399956e+02 2.042399956e+02 2.044853307e+02 2.044853307e+02 4.670549966e+02 4.670549966e+02 1.06 3.202741861e+02 3.202741861e+02 4.344078585e+02 4.344078585e+02 1.905911075e+02 1.905911075e+02 1.908672119e+02 1.908672119e+02 4.403584049e+02 4.403584049e+02 1.08 2.996619777e+02 2.996619777e+02 4.092100101e+02 4.092100101e+02 1.778548461e+02 1.778548461e+02 1.781490262e+02 1.781490262e+02 4.150663292e+02 4.150663292e+02 1.10 2.803207744e+02 2.803207744e+02 3.853540751e+02 3.853540751e+02 1.659662352e+02 1.659662352e+02 1.662679750e+02 1.662679750e+02 3.911086689e+02 3.911086689e+02 1.12 2.621714566e+02 2.621714566e+02 3.627722919e+02 3.627722919e+02 1.548652747e+02 1.548652747e+02 1.551659525e+02 1.551659525e+02 3.684186704e+02 3.684186704e+02 1.14 2.451399888e+02 2.451399888e+02 3.414001724e+02 3.414001724e+02 1.444965406e+02 1.444965406e+02 1.447891772e+02 1.447891772e+02 3.469327757e+02 3.469327757e+02 1.16 2.291570814e+02 2.291570814e+02 3.211763514e+02 3.211763514e+02 1.348088170e+02 1.348088170e+02 1.350878528e+02 1.350878528e+02 3.265904757e+02 3.265904757e+02 1.18 2.141578769e+02 2.141578769e+02 3.020424424e+02 3.020424424e+02 1.257547585e+02 1.257547585e+02 1.260158558e+02 1.260158558e+02 3.073341715e+02 3.073341715e+02 1.20 2.000816558e+02 2.000816558e+02 2.839429004e+02 2.839429004e+02 1.172905804e+02 1.172905804e+02 1.175304489e+02 1.175304489e+02 2.891090403e+02 2.891090403e+02 1.22 1.868715636e+02 1.868715636e+02 2.668248894e+02 2.668248894e+02 1.093757737e+02 1.093757737e+02 1.095920169e+02 1.095920169e+02 2.718629076e+02 2.718629076e+02 1.24 1.744743549e+02 1.744743549e+02 2.506381565e+02 2.506381565e+02 1.019728438e+02 1.019728438e+02 1.021638235e+02 1.021638235e+02 2.555461253e+02 2.555461253e+02 1.26 1.628401565e+02 1.628401565e+02 2.353349115e+02 2.353349115e+02 9.504707113e+01 9.504707113e+01 9.521178836e+01 9.521178836e+01 2.401114545e+02 2.401114545e+02 1.28 1.519222450e+02 1.519222450e+02 2.208697111e+02 2.208697111e+02 8.856629052e+01 8.856629052e+01 8.870428166e+01 8.870428166e+01 2.255139535e+02 2.255139535e+02 1.30 1.416768404e+02 1.416768404e+02 2.071993491e+02 2.071993491e+02 8.250068940e+01 8.250068940e+01 8.261193500e+01 8.261193500e+01 2.117108713e+02 2.117108713e+02 1.32 1.320629128e+02 1.320629128e+02 1.942827506e+02 1.942827506e+02 7.682262233e+01 7.682262233e+01 7.690746786e+01 7.690746786e+01 1.986615449e+02 1.986615449e+02 1.34 1.230420036e+02 1.230420036e+02 1.820808715e+02 1.820808715e+02 7.150644083e+01 7.150644083e+01 7.156552770e+01 7.156552770e+01 1.863273017e+02 1.863273017e+02 1.36 1.145780568e+02 1.145780568e+02 1.705566025e+02 1.705566025e+02 6.652833721e+01 6.652833721e+01 6.656254305e+01 6.656254305e+01 1.746713665e+02 1.746713665e+02 1.38 1.066372634e+02 1.066372634e+02 1.596746767e+02 1.596746767e+02 6.186620116e+01 6.186620116e+01 6.187658833e+01 6.187658833e+01 1.636587717e+02 1.636587717e+02 1.40 9.918791562e+01 9.918791562e+01 1.494015824e+02 1.494015824e+02 5.749948817e+01 5.749948817e+01 5.748725943e+01 5.748725943e+01 1.532562724e+02 1.532562724e+02 1.42 9.220027047e+01 9.220027047e+01 1.397054788e+02 1.397054788e+02 5.340909874e+01 5.340909874e+01 5.337555933e+01 5.337555933e+01 1.434322649e+02 1.434322649e+02 1.44 8.564642335e+01 8.564642335e+01 1.305561165e+02 1.305561165e+02 4.957726738e+01 4.957726738e+01 4.952379276e+01 4.952379276e+01 1.341567091e+02 1.341567091e+02 1.46 7.950018955e+01 7.950018955e+01 1.219247607e+02 1.219247607e+02 4.598746077e+01 4.598746077e+01 4.591546926e+01 4.591546926e+01 1.254010539e+02 1.254010539e+02 1.48 7.373699397e+01 7.373699397e+01 1.137841188e+02 1.137841188e+02 4.262428417e+01 4.262428417e+01 4.253521398e+01 4.253521398e+01 1.171381668e+02 1.171381668e+02 1.50 6.833376799e+01 6.833376799e+01 1.061082704e+02 1.061082704e+02 3.947339542e+01 3.947339542e+01 3.936868551e+01 3.936868551e+01 1.093422657e+02 1.093422657e+02 1.52 6.326885347e+01 6.326885347e+01 9.887260145e+01 9.887260145e+01 3.652142599e+01 3.652142599e+01 3.640250017e+01 3.640250017e+01 1.019888549e+02 1.019888549e+02 1.54 5.852191296e+01 5.852191296e+01 9.205374065e+01 9.205374065e+01 3.375590831e+01 3.375590831e+01 3.362416234e+01 3.362416234e+01 9.505466312e+01 9.505466312e+01 1.56 5.407384595e+01 5.407384595e+01 8.562949928e+01 8.562949928e+01 3.116520903e+01 3.116520903e+01 3.102200017e+01 3.102200017e+01 8.851758469e+01 8.851758469e+01 1.58 4.990671067e+01 4.990671067e+01 7.957881369e+01 7.957881369e+01 2.873846761e+01 2.873846761e+01 2.858510636e+01 2.858510636e+01 8.235662368e+01 8.235662368e+01 1.60 4.600365109e+01 4.600365109e+01 7.388169038e+01 7.388169038e+01 2.646553978e+01 2.646553978e+01 2.630328357e+01 2.630328357e+01 7.655184020e+01 7.655184020e+01 1.62 4.234882863e+01 4.234882863e+01 6.851915377e+01 6.851915377e+01 2.433694560e+01 2.433694560e+01 2.416699398e+01 2.416699398e+01 7.108429945e+01 7.108429945e+01 1.64 3.892735855e+01 3.892735855e+01 6.347319638e+01 6.347319638e+01 2.234382157e+01 2.234382157e+01 2.216731286e+01 2.216731286e+01 6.593602308e+01 6.593602308e+01 1.66 3.572525034e+01 3.572525034e+01 5.872673129e+01 5.872673129e+01 2.047787648e+01 2.047787648e+01 2.029588560e+01 2.029588560e+01 6.108994270e+01 6.108994270e+01 1.68 3.272935206e+01 3.272935206e+01 5.426354692e+01 5.426354692e+01 1.873135086e+01 1.873135086e+01 1.854488810e+01 1.854488810e+01 5.652985572e+01 5.652985572e+01 1.70 2.992729843e+01 2.992729843e+01 5.006826395e+01 5.006826395e+01 1.709697946e+01 1.709697946e+01 1.690699014e+01 1.690699014e+01 5.224038311e+01 5.224038311e+01 1.72 2.730746207e+01 2.730746207e+01 4.612629417e+01 4.612629417e+01 1.556795671e+01 1.556795671e+01 1.537532151e+01 1.537532151e+01 4.820692925e+01 4.820692925e+01 1.74 2.485890817e+01 2.485890817e+01 4.242380142e+01 4.242380142e+01 1.413790486e+01 1.413790486e+01 1.394344074e+01 1.394344074e+01 4.441564358e+01 4.441564358e+01 1.76 2.257135184e+01 2.257135184e+01 3.894766431e+01 3.894766431e+01 1.280084454e+01 1.280084454e+01 1.260530608e+01 1.260530608e+01 4.085338409e+01 4.085338409e+01 1.78 2.043511840e+01 2.043511840e+01 3.568544073e+01 3.568544073e+01 1.155116754e+01 1.155116754e+01 1.135524874e+01 1.135524874e+01 3.750768254e+01 3.750768254e+01 1.80 1.844110611e+01 1.844110611e+01 3.262533409e+01 3.262533409e+01 1.038361176e+01 1.038361176e+01 1.018794805e+01 1.018794805e+01 3.436671133e+01 3.436671133e+01 1.82 1.658075134e+01 1.658075134e+01 2.975616111e+01 2.975616111e+01 9.293237877e+00 9.293237877e+00 9.098408406e+00 9.098408406e+00 3.141925186e+01 3.141925186e+01 1.84 1.484599592e+01 1.484599592e+01 2.706732123e+01 2.706732123e+01 8.275407924e+00 8.275407924e+00 8.081938001e+00 8.081938001e+00 2.865466452e+01 2.865466452e+01 1.86 1.322925662e+01 1.322925662e+01 2.454876748e+01 2.454876748e+01 7.325765356e+00 7.325765356e+00 7.134129003e+00 7.134129003e+00 2.606286001e+01 2.606286001e+01 1.88 1.172339652e+01 1.172339652e+01 2.219097867e+01 2.219097867e+01 6.440216606e+00 6.440216606e+00 6.250839202e+00 6.250839202e+00 2.363427204e+01 2.363427204e+01 1.90 1.032169819e+01 1.032169819e+01 1.998493307e+01 1.998493307e+01 5.614914011e+00 5.614914011e+00 5.428174946e+00 5.428174946e+00 2.135983139e+01 2.135983139e+01 1.92 9.017838597e+00 9.017838597e+00 1.792208324e+01 1.792208324e+01 4.846239955e+00 4.846239955e+00 4.662475315e+00 4.662475315e+00 1.923094114e+01 1.923094114e+01 1.94 7.805865538e+00 7.805865538e+00 1.599433213e+01 1.599433213e+01 4.130792146e+00 4.130792146e+00 3.950297375e+00 3.950297375e+00 1.723945313e+01 1.723945313e+01 1.96 6.680175568e+00 6.680175568e+00 1.419401036e+01 1.419401036e+01 3.465369973e+00 3.465369973e+00 3.288402475e+00 3.288402475e+00 1.537764555e+01 1.537764555e+01 1.98 5.635493300e+00 5.635493300e+00 1.251385458e+01 1.251385458e+01 2.846961797e+00 2.846961797e+00 2.673743511e+00 2.673743511e+00 1.363820160e+01 1.363820160e+01 2.00 4.666851972e+00 4.666851972e+00 1.094698689e+01 1.094698689e+01 2.272733142e+00 2.272733142e+00 2.103453025e+00 2.103453025e+00 1.201418914e+01 1.201418914e+01 2.02 3.769575256e+00 3.769575256e+00 9.486895288e+00 9.486895288e+00 1.740015719e+00 1.740015719e+00 1.574832152e+00 1.574832152e+00 1.049904143e+01 1.049904143e+01 2.04 2.939260130e+00 2.939260130e+00 8.127415025e+00 8.127415025e+00 1.246297189e+00 1.246297189e+00 1.085340299e+00 1.085340299e+00 9.086538685e+00 9.086538685e+00 2.06 2.171760842e+00 2.171760842e+00 6.862710947e+00 6.862710947e+00 7.892116296e-01 7.892116296e-01 6.325855083e-01 6.325855083e-01 7.770790587e+00 7.770790587e+00 2.08 1.463173841e+00 1.463173841e+00 5.687260659e+00 5.687260659e+00 3.665306577e-01 3.665306577e-01 2.143154821e-01 2.143154821e-01 6.546219654e+00 6.546219654e+00 2.10 8.098236141e-01 8.098236141e-01 4.595838515e+00 4.595838515e+00 -2.384487432e-02 -2.384487432e-02 -1.715908181e-01 -1.715908181e-01 5.407545372e+00 5.407545372e+00 2.12 2.082493986e-01 2.082493986e-01 3.583500428e+00 3.583500428e+00 -3.838926099e-01 -3.838926099e-01 -5.271310196e-01 -5.271310196e-01 4.349769151e+00 4.349769151e+00 2.14 -3.448073072e-01 -3.448073072e-01 2.645569416e+00 2.645569416e+00 -7.154759554e-01 -7.154759554e-01 -8.541867162e-01 -8.541867162e-01 3.368159989e+00 3.368159989e+00 2.16 -8.524144982e-01 -8.524144982e-01 1.777621844e+00 1.777621844e+00 -1.020351134e+00 -1.020351134e+00 -1.154530653e+00 -1.154530653e+00 2.458240835e+00 2.458240835e+00 2.18 -1.317460682e+00 -1.317460682e+00 9.754743970e-01 9.754743970e-01 -1.300172066e+00 -1.300172066e+00 -1.429831425e+00 -1.429831425e+00 1.615775645e+00 1.615775645e+00 2.20 -1.742665265e+00 -1.742665265e+00 2.351716530e-01 2.351716530e-01 -1.556498436e+00 -1.556498436e+00 -1.681662208e+00 -1.681662208e+00 8.367570506e-01 8.367570506e-01 2.22 -2.130588316e+00 -2.130588316e+00 -4.470257059e-01 -4.470257059e-01 -1.790800009e+00 -1.790800009e+00 -1.911504698e+00 -1.911504698e+00 1.173946345e-01 1.173946345e-01 2.24 -2.483639733e+00 -2.483639733e+00 -1.074652078e+00 -1.074652078e+00 -2.004461927e+00 -2.004461927e+00 -2.120754679e+00 -2.120754679e+00 -5.458961863e-01 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