# 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 = NbTi # 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 4.242872694e+01 4.242872694e+01 4.798255046e+01 4.798255046e+01 nan nan 0.80 nan nan nan nan 4.068011542e+01 4.068011542e+01 4.577741698e+01 4.577741698e+01 nan nan 0.82 nan nan nan nan 3.899743079e+01 3.899743079e+01 4.366673688e+01 4.366673688e+01 nan nan 0.84 nan nan nan nan 3.737775131e+01 3.737775131e+01 4.164618037e+01 4.164618037e+01 nan nan 0.86 nan nan nan nan 3.581831836e+01 3.581831836e+01 3.971162093e+01 3.971162093e+01 nan nan 0.88 nan nan nan nan 3.431652640e+01 3.431652640e+01 3.785912754e+01 3.785912754e+01 nan nan 0.90 8.010869234e+01 8.010869234e+01 nan nan 3.286991355e+01 3.286991355e+01 3.608495703e+01 3.608495703e+01 nan nan 0.92 7.641435340e+01 7.641435340e+01 nan nan 3.147615266e+01 3.147615266e+01 3.438554635e+01 3.438554635e+01 nan nan 0.94 7.286665389e+01 7.286665389e+01 nan nan 3.013304295e+01 3.013304295e+01 3.275750502e+01 3.275750502e+01 nan nan 0.96 6.945996420e+01 6.945996420e+01 nan nan 2.883850215e+01 2.883850215e+01 3.119760770e+01 3.119760770e+01 nan nan 0.98 6.618887720e+01 6.618887720e+01 1.515093520e+02 1.515093520e+02 2.759055910e+01 2.759055910e+01 2.970278688e+01 2.970278688e+01 nan nan 1.00 6.304819899e+01 6.304819899e+01 1.446137290e+02 1.446137290e+02 2.638734683e+01 2.638734683e+01 2.827012575e+01 2.827012575e+01 1.514143868e+02 1.514143868e+02 1.02 6.003293994e+01 6.003293994e+01 1.379904408e+02 1.379904408e+02 2.522709600e+01 2.522709600e+01 2.689685123e+01 2.689685123e+01 1.448230205e+02 1.448230205e+02 1.04 5.713830623e+01 5.713830623e+01 1.316294274e+02 1.316294274e+02 2.410812888e+01 2.410812888e+01 2.558032723e+01 2.558032723e+01 1.384774863e+02 1.384774863e+02 1.06 5.435969166e+01 5.435969166e+01 1.255209889e+02 1.255209889e+02 2.302885356e+01 2.302885356e+01 2.431804809e+01 2.431804809e+01 1.323693752e+02 1.323693752e+02 1.08 5.169266988e+01 5.169266988e+01 1.196557725e+02 1.196557725e+02 2.198775866e+01 2.198775866e+01 2.310763224e+01 2.310763224e+01 1.264905506e+02 1.264905506e+02 1.10 4.913298693e+01 4.913298693e+01 1.140247605e+02 1.140247605e+02 2.098340828e+01 2.098340828e+01 2.194681607e+01 2.194681607e+01 1.208331390e+02 1.208331390e+02 1.12 4.667655411e+01 4.667655411e+01 1.086192581e+02 1.086192581e+02 2.001443732e+01 2.001443732e+01 2.083344809e+01 2.083344809e+01 1.153895221e+02 1.153895221e+02 1.14 4.431944111e+01 4.431944111e+01 1.034308822e+02 1.034308822e+02 1.907954713e+01 1.907954713e+01 1.976548319e+01 1.976548319e+01 1.101523288e+02 1.101523288e+02 1.16 4.205786957e+01 4.205786957e+01 9.845155025e+01 9.845155025e+01 1.817750138e+01 1.817750138e+01 1.874097726e+01 1.874097726e+01 1.051144275e+02 1.051144275e+02 1.18 3.988820678e+01 3.988820678e+01 9.367346950e+01 9.367346950e+01 1.730712224e+01 1.730712224e+01 1.775808196e+01 1.775808196e+01 1.002689183e+02 1.002689183e+02 1.20 3.780695975e+01 3.780695975e+01 8.908912689e+01 8.908912689e+01 1.646728681e+01 1.646728681e+01 1.681503969e+01 1.681503969e+01 9.560912599e+01 9.560912599e+01 1.22 3.581076947e+01 3.581076947e+01 8.469127910e+01 8.469127910e+01 1.565692377e+01 1.565692377e+01 1.591017893e+01 1.591017893e+01 9.112859307e+01 9.112859307e+01 1.24 3.389640552e+01 3.389640552e+01 8.047294299e+01 8.047294299e+01 1.487501026e+01 1.487501026e+01 1.504190957e+01 1.504190957e+01 8.682107268e+01 8.682107268e+01 1.26 3.206076078e+01 3.206076078e+01 7.642738636e+01 7.642738636e+01 1.412056898e+01 1.412056898e+01 1.420871866e+01 1.420871866e+01 8.268052216e+01 8.268052216e+01 1.28 3.030084652e+01 3.030084652e+01 7.254811915e+01 7.254811915e+01 1.339266544e+01 1.339266544e+01 1.340916625e+01 1.340916625e+01 7.870109663e+01 7.870109663e+01 1.30 2.861378759e+01 2.861378759e+01 6.882888480e+01 6.882888480e+01 1.269040544e+01 1.269040544e+01 1.264188148e+01 1.264188148e+01 7.487714273e+01 7.487714273e+01 1.32 2.699681787e+01 2.699681787e+01 6.526365204e+01 6.526365204e+01 1.201293270e+01 1.201293270e+01 1.190555885e+01 1.190555885e+01 7.120319269e+01 7.120319269e+01 1.34 2.544727589e+01 2.544727589e+01 6.184660687e+01 6.184660687e+01 1.135942663e+01 1.135942663e+01 1.119895467e+01 1.119895467e+01 6.767395845e+01 6.767395845e+01 1.36 2.396260069e+01 2.396260069e+01 5.857214495e+01 5.857214495e+01 1.072910028e+01 1.072910028e+01 1.052088372e+01 1.052088372e+01 6.428432604e+01 6.428432604e+01 1.38 2.254032781e+01 2.254032781e+01 5.543486411e+01 5.543486411e+01 1.012119843e+01 1.012119843e+01 9.870216097e+00 9.870216097e+00 6.102935009e+01 6.102935009e+01 1.40 2.117808549e+01 2.117808549e+01 5.242955726e+01 5.242955726e+01 9.534995731e+00 9.534995731e+00 9.245874155e+00 9.245874155e+00 5.790424857e+01 5.790424857e+01 1.42 1.987359096e+01 1.987359096e+01 4.955120544e+01 4.955120544e+01 8.969795103e+00 8.969795103e+00 8.646829711e+00 8.646829711e+00 5.490439759e+01 5.490439759e+01 1.44 1.862464701e+01 1.862464701e+01 4.679497123e+01 4.679497123e+01 8.424926114e+00 8.424926114e+00 8.072101335e+00 8.072101335e+00 5.202532648e+01 5.202532648e+01 1.46 1.742913858e+01 1.742913858e+01 4.415619227e+01 4.415619227e+01 7.899743542e+00 7.899743542e+00 7.520751822e+00 7.520751822e+00 4.926271295e+01 4.926271295e+01 1.48 1.628502958e+01 1.628502958e+01 4.163037511e+01 4.163037511e+01 7.393626008e+00 7.393626008e+00 6.991885791e+00 6.991885791e+00 4.661237836e+01 4.661237836e+01 1.50 1.519035983e+01 1.519035983e+01 3.921318923e+01 3.921318923e+01 6.905974705e+00 6.905974705e+00 6.484647431e+00 6.484647431e+00 4.407028326e+01 4.407028326e+01 1.52 1.414324210e+01 1.414324210e+01 3.690046125e+01 3.690046125e+01 6.436212209e+00 6.436212209e+00 5.998218370e+00 5.998218370e+00 4.163252294e+01 4.163252294e+01 1.54 1.314185926e+01 1.314185926e+01 3.468816941e+01 3.468816941e+01 5.983781371e+00 5.983781371e+00 5.531815665e+00 5.531815665e+00 3.929532318e+01 3.929532318e+01 1.56 1.218446164e+01 1.218446164e+01 3.257243820e+01 3.257243820e+01 5.548144288e+00 5.548144288e+00 5.084689918e+00 5.084689918e+00 3.705503614e+01 3.705503614e+01 1.58 1.126936441e+01 1.126936441e+01 3.054953313e+01 3.054953313e+01 5.128781328e+00 5.128781328e+00 4.656123489e+00 4.656123489e+00 3.490813633e+01 3.490813633e+01 1.60 1.039494509e+01 1.039494509e+01 2.861585584e+01 2.861585584e+01 4.725190238e+00 4.725190238e+00 4.245428826e+00 4.245428826e+00 3.285121671e+01 3.285121671e+01 1.62 9.559641170e+00 9.559641170e+00 2.676793918e+01 2.676793918e+01 4.336885298e+00 4.336885298e+00 3.851946887e+00 3.851946887e+00 3.088098500e+01 3.088098500e+01 1.64 8.761947854e+00 8.761947854e+00 2.500244263e+01 2.500244263e+01 3.963396535e+00 3.963396535e+00 3.475045657e+00 3.475045657e+00 2.899425994e+01 2.899425994e+01 1.66 8.000415852e+00 8.000415852e+00 2.331614779e+01 2.331614779e+01 3.604268989e+00 3.604268989e+00 3.114118751e+00 3.114118751e+00 2.718796781e+01 2.718796781e+01 1.68 7.273649285e+00 7.273649285e+00 2.170595405e+01 2.170595405e+01 3.259062026e+00 3.259062026e+00 2.768584109e+00 2.768584109e+00 2.545913900e+01 2.545913900e+01 1.70 6.580303675e+00 6.580303675e+00 2.016887443e+01 2.016887443e+01 2.927348696e+00 2.927348696e+00 2.437882756e+00 2.437882756e+00 2.380490465e+01 2.380490465e+01 1.72 5.919084011e+00 5.919084011e+00 1.870203154e+01 1.870203154e+01 2.608715135e+00 2.608715135e+00 2.121477647e+00 2.121477647e+00 2.222249346e+01 2.222249346e+01 1.74 5.288742899e+00 5.288742899e+00 1.730265368e+01 1.730265368e+01 2.302760000e+00 2.302760000e+00 1.818852576e+00 1.818852576e+00 2.070922857e+01 2.070922857e+01 1.76 4.688078778e+00 4.688078778e+00 1.596807112e+01 1.596807112e+01 2.009093943e+00 2.009093943e+00 1.529511151e+00 1.529511151e+00 1.926252449e+01 1.926252449e+01 1.78 4.115934213e+00 4.115934213e+00 1.469571248e+01 1.469571248e+01 1.727339124e+00 1.727339124e+00 1.252975832e+00 1.252975832e+00 1.787988424e+01 1.787988424e+01 1.80 3.571194261e+00 3.571194261e+00 1.348310119e+01 1.348310119e+01 1.457128743e+00 1.457128743e+00 9.887870249e-01 9.887870249e-01 1.655889642e+01 1.655889642e+01 1.82 3.052784887e+00 3.052784887e+00 1.232785217e+01 1.232785217e+01 1.198106610e+00 1.198106610e+00 7.365022307e-01 7.365022307e-01 1.529723251e+01 1.529723251e+01 1.84 2.559671458e+00 2.559671458e+00 1.122766857e+01 1.122766857e+01 9.499267405e-01 9.499267405e-01 4.956952434e-01 4.956952434e-01 1.409264419e+01 1.409264419e+01 1.86 2.090857287e+00 2.090857287e+00 1.018033859e+01 1.018033859e+01 7.122529716e-01 7.122529716e-01 2.659553972e-01 2.659553972e-01 1.294296073e+01 1.294296073e+01 1.88 1.645382239e+00 1.645382239e+00 9.183732512e+00 9.183732512e+00 4.847586056e-01 4.847586056e-01 4.688685763e-02 4.688685763e-02 1.184608650e+01 1.184608650e+01 1.90 1.222321386e+00 1.222321386e+00 8.235799743e+00 8.235799743e+00 2.671260721e-01 2.671260721e-01 -1.618920457e-01 -1.618920457e-01 1.079999852e+01 1.079999852e+01 1.92 8.207837219e-01 8.207837219e-01 7.334565995e+00 7.334565995e+00 5.904661163e-02 5.904661163e-02 -3.607494475e-01 -3.607494475e-01 9.802744107e+00 9.802744107e+00 1.94 4.399109179e-01 4.399109179e-01 6.478130573e+00 6.478130573e+00 -1.397800238e-01 -1.397800238e-01 -5.500405388e-01 -5.500405388e-01 8.852438613e+00 8.852438613e+00 1.96 7.887613476e-02 7.887613476e-02 5.664663746e+00 5.664663746e+00 -3.296458520e-01 -3.296458520e-01 -7.301081246e-01 -7.301081246e-01 7.947263174e+00 7.947263174e+00 1.98 -2.631171246e-01 -2.631171246e-01 4.892404212e+00 4.892404212e+00 -5.108349270e-01 -5.108349270e-01 -9.012831494e-01 -9.012831494e-01 7.085462583e+00 7.085462583e+00 2.00 -5.868361172e-01 -5.868361172e-01 4.159656654e+00 4.159656654e+00 -6.836235900e-01 -6.836235900e-01 -1.063885194e+00 -1.063885194e+00 6.265343210e+00 6.265343210e+00 2.02 -8.930199209e-01 -8.930199209e-01 3.464789377e+00 3.464789377e+00 -8.482807081e-01 -8.482807081e-01 -1.218222943e+00 -1.218222943e+00 5.485270983e+00 5.485270983e+00 2.04 -1.182380471e+00 -1.182380471e+00 2.806232035e+00 2.806232035e+00 -1.005067899e+00 -1.005067899e+00 -1.364594626e+00 -1.364594626e+00 4.743669438e+00 4.743669438e+00 2.06 -1.455603476e+00 -1.455603476e+00 2.182473430e+00 2.182473430e+00 -1.154239744e+00 -1.154239744e+00 -1.503288439e+00 -1.503288439e+00 4.039017825e+00 4.039017825e+00 2.08 -1.713349445e+00 -1.713349445e+00 1.592059396e+00 1.592059396e+00 -1.296043995e+00 -1.296043995e+00 -1.634582936e+00 -1.634582936e+00 3.369849276e+00 3.369849276e+00 2.10 -1.956254554e+00 -1.956254554e+00 1.033590745e+00 1.033590745e+00 -1.430721761e+00 -1.430721761e+00 -1.758747402e+00 -1.758747402e+00 2.734749028e+00 2.734749028e+00 2.12 -2.184931528e+00 -2.184931528e+00 5.057212995e-01 5.057212995e-01 -1.558507700e+00 -1.558507700e+00 -1.876042211e+00 -1.876042211e+00 2.132352704e+00 2.132352704e+00 2.14 -2.399970482e+00 -2.399970482e+00 7.155984643e-03 7.155984643e-03 -1.679510880e+00 -1.679510880e+00 -1.986344803e+00 -1.986344803e+00 1.561344644e+00 1.561344644e+00 2.16 -2.601939729e+00 -2.601939729e+00 -4.633510119e-01 -4.633510119e-01 -1.792818266e+00 -1.792818266e+00 -2.087090620e+00 -2.087090620e+00 1.020456290e+00 1.020456290e+00 2.18 -2.791386568e+00 -2.791386568e+00 -9.069980129e-01 -9.069980129e-01 -1.901155675e+00 -1.901155675e+00 -2.185188605e+00 -2.185188605e+00 5.084646226e-01 5.084646226e-01 2.20 -2.968838030e+00 -2.968838030e+00 -1.324937564e+00 -1.324937564e+00 -2.003740775e+00 -2.003740775e+00 -2.277787668e+00 -2.277787668e+00 2.419064750e-02 2.419064750e-02 2.22 -3.134801603e+00 -3.134801603e+00 -1.718278086e+00 -1.718278086e+00 -2.100507983e+00 -2.100507983e+00 -2.364676349e+00 -2.364676349e+00 -4.335020761e-01 -4.335020761e-01 2.24 -3.289765930e+00 -3.289765930e+00 -2.088085468e+00 -2.088085468e+00 -2.191657024e+00 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