# 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 = Nb3Ni # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 5.283868732e+02 nan nan 0.92 4.970943296e+02 nan nan 0.94 4.675204357e+02 nan nan 0.96 4.395744054e+02 nan nan 0.98 4.131701590e+02 5.340697624e+02 nan 1.00 3.882260806e+02 5.047457757e+02 nan 1.02 3.646647870e+02 4.769167390e+02 4.736113202e+02 1.04 3.424129092e+02 4.505095423e+02 4.483260114e+02 1.06 3.214008854e+02 4.254545509e+02 4.242929688e+02 1.08 3.015627643e+02 4.016854434e+02 4.014524043e+02 1.10 2.828360195e+02 3.791390579e+02 3.797473358e+02 1.12 2.651613726e+02 3.577552452e+02 3.591234554e+02 1.14 2.484826260e+02 3.374767284e+02 3.395290047e+02 1.16 2.327465044e+02 3.182489687e+02 3.209146563e+02 1.18 2.179025045e+02 3.000200381e+02 3.032333997e+02 1.20 2.039027521e+02 2.827404969e+02 2.864404336e+02 1.22 1.907018669e+02 2.663632777e+02 2.704930626e+02 1.24 1.782568346e+02 2.508435743e+02 2.553505993e+02 1.26 1.665268850e+02 2.361387353e+02 2.409742700e+02 1.28 1.554733763e+02 2.222081636e+02 2.273271261e+02 1.30 1.450596865e+02 2.090132193e+02 2.143739586e+02 1.32 1.352511086e+02 1.965171283e+02 2.020812170e+02 1.34 1.260147530e+02 1.846848938e+02 1.904169322e+02 1.36 1.173194536e+02 1.734832131e+02 1.793506423e+02 1.38 1.091356790e+02 1.628803971e+02 1.688533229e+02 1.40 1.014354490e+02 1.528462948e+02 1.588973196e+02 1.42 9.419225418e+01 1.433522198e+02 1.494562843e+02 1.44 8.738098072e+01 1.343708816e+02 1.405051144e+02 1.46 8.097783818e+01 1.258763192e+02 1.320198944e+02 1.48 7.496029152e+01 1.178438377e+02 1.239778409e+02 1.50 6.930699637e+01 1.102499488e+02 1.163572495e+02 1.52 6.399773766e+01 1.030723128e+02 1.091374447e+02 1.54 5.901337137e+01 9.628968453e+01 1.022987317e+02 1.56 5.433576924e+01 8.988186055e+01 9.582235076e+01 1.58 4.994776632e+01 8.382962987e+01 8.969043360e+01 1.60 4.583311119e+01 7.811472639e+01 8.388596160e+01 1.62 4.197641873e+01 7.271978373e+01 7.839272628e+01 1.64 3.836312524e+01 6.762829212e+01 7.319529141e+01 1.66 3.497944596e+01 6.282455738e+01 6.827895691e+01 1.68 3.181233462e+01 5.829366172e+01 6.362972449e+01 1.70 2.884944515e+01 5.402142649e+01 5.923426479e+01 1.72 2.607909532e+01 4.999437654e+01 5.507988613e+01 1.74 2.349023223e+01 4.619970643e+01 5.115450462e+01 1.76 2.107239954e+01 4.262524806e+01 4.744661579e+01 1.78 1.881570639e+01 3.925943991e+01 4.394526734e+01 1.80 1.671079794e+01 3.609129777e+01 4.064003338e+01 1.82 1.474882735e+01 3.311038671e+01 3.752098965e+01 1.84 1.292142922e+01 3.030679452e+01 3.457869006e+01 1.86 1.122069444e+01 2.767110636e+01 3.180414422e+01 1.88 9.639146206e+00 2.519438054e+01 2.918879601e+01 1.90 8.169717402e+00 2.286812557e+01 2.672450323e+01 1.92 6.805729035e+00 2.068427819e+01 2.440351808e+01 1.94 5.540869823e+00 1.863518252e+01 2.221846862e+01 1.96 4.369176824e+00 1.671357015e+01 2.016234108e+01 1.98 3.285017052e+00 1.491254122e+01 1.822846297e+01 2.00 2.283070045e+00 1.322554633e+01 1.641048697e+01 2.02 1.358311318e+00 1.164636947e+01 1.470237560e+01 2.04 5.059966776e-01 1.016911153e+01 1.309838660e+01 2.06 -2.783526582e-01 8.788174821e+00 1.159305890e+01 2.08 -9.989641786e-01 7.498248226e+00 1.018119940e+01 2.10 -1.659827464e+00 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-5.099811213e+00 -4.205721728e+00 2.48 -6.798809521e+00 -5.348660959e+00 -4.521159610e+00 2.50 -6.831111242e+00 -5.571778243e+00 -4.808348021e+00 2.52 -6.848410662e+00 -5.770780026e+00 -5.068955821e+00 2.54 -6.853482521e+00 -5.947195322e+00 -5.304565375e+00 2.56 -6.847312649e+00 -6.102469683e+00 -5.516676778e+00 2.58 -6.830825185e+00 -6.238246583e+00 -5.706711870e+00 2.60 -6.804886070e+00 -6.358165731e+00 -5.876018068e+00 2.62 -6.770306337e+00 -6.459720984e+00 -6.025872015e+00 2.64 -6.727845234e+00 -6.543206139e+00 -6.157483052e+00 2.66 -6.678213176e+00 -6.611673136e+00 -6.271996537e+00 2.68 -6.622074543e+00 -6.666149178e+00 -6.370496992e+00 2.70 -6.560050317e+00 -6.707603801e+00 -6.454011112e+00 2.72 -6.492720672e+00 -6.736951855e+00 -6.523510628e+00 2.74 -6.421879696e+00 -6.755056349e+00 -6.579915028e+00 2.76 -6.358001440e+00 -6.762731149e+00 -6.624094156e+00 2.78 -6.288478436e+00 -6.760743545e+00 -6.656870686e+00 2.80 -6.204318885e+00 -6.749816680e+00 -6.679022471e+00 2.82 -6.117238137e+00 -6.730631874e+00 -6.691284793e+00 2.84 -6.027732017e+00 -6.703830811e+00 -6.694397646e+00 2.86 -5.942629932e+00 -6.670017636e+00 -6.691551282e+00 2.88 -5.876974813e+00 -6.629760933e+00 -6.689318848e+00 2.90 -5.786701058e+00 -6.583595611e+00 -6.670667285e+00 2.92 -5.688967795e+00 -6.532024689e+00 -6.642738039e+00 2.94 -5.590258824e+00 -6.475520995e+00 -6.608560101e+00 2.96 -5.490813927e+00 -6.414528781e+00 -6.568624828e+00 2.98 -5.390854503e+00 -6.349465247e+00 -6.523395475e+00 3.00 -5.290584693e+00 -6.280722003e+00 -6.473308631e+00 3.02 -5.190192454e+00 -6.209597480e+00 -6.418775586e+00 3.04 -5.089850563e+00 -6.147767617e+00 -6.360183635e+00 3.06 -4.989717567e+00 -6.098908479e+00 -6.297897314e+00 3.08 -4.889938686e+00 -6.018211494e+00 -6.232259577e+00 3.10 -4.790646655e+00 -5.934912055e+00 -6.163592920e+00 3.12 -4.691962523e+00 -5.849854341e+00 -6.092200443e+00 3.14 -4.593996408e+00 -5.763284511e+00 -6.018366865e+00 3.16 -4.496848206e+00 -5.675432422e+00 -5.942359491e+00 3.18 -4.400608260e+00 -5.586512534e+00 -5.864429123e+00 3.20 -4.305357990e+00 -5.496724769e+00 -5.784810936e+00 3.22 -4.211170489e+00 -5.406255321e+00 -5.703725306e+00 3.24 -4.118111081e+00 -5.315277431e+00 -5.621378596e+00 3.26 -4.026237846e+00 -5.223952114e+00 -5.537963906e+00 3.28 -3.935602121e+00 -5.132428856e+00 -5.453661783e+00 3.30 -3.846248963e+00 -5.040846269e+00 -5.368640903e+00 3.32 -3.758217590e+00 -4.949332714e+00 -5.283058705e+00 3.34 -3.671541793e+00 -4.858006891e+00 -5.197062007e+00 3.36 -3.586250326e+00 -4.766978398e+00 -5.110787588e+00 3.38 -3.502367269e+00 -4.676348261e+00 -5.024362732e+00 3.40 -3.419912375e+00 -4.586209436e+00 -4.937905757e+00 3.42 -3.338901389e+00 -4.496647283e+00 -4.851526511e+00 3.44 -3.259346351e+00 -4.407740020e+00 -4.765326843e+00 3.46 -3.181255885e+00 -4.319559142e+00 -4.679401049e+00 3.48 -3.104635459e+00 -4.232169832e+00 -4.593947894e+00 3.50 -3.029487639e+00 -4.145631339e+00 -4.511733471e+00 3.52 -2.955812326e+00 -4.059997340e+00 -4.438523880e+00 3.54 -2.883606970e+00 -3.975316282e+00 -4.362588398e+00 3.56 -2.812866782e+00 -3.891631706e+00 -4.278655816e+00 3.58 -2.743584924e+00 -3.808982555e+00 -4.195446401e+00 3.60 -2.675752688e+00 -3.727403461e+00 -4.113011296e+00 3.62 -2.609359670e+00 -3.646925019e+00 -4.031397010e+00 3.64 -2.544393924e+00 -3.567574046e+00 -3.950645690e+00 3.66 -2.480842110e+00 -3.489373830e+00 -3.870795389e+00 3.68 -2.418689634e+00 -3.412344354e+00 -3.791880303e+00 3.70 -2.357920774e+00 -3.336502521e+00 -3.713931013e+00 3.72 -2.298518803e+00 -3.261862355e+00 -3.636974706e+00 3.74 -2.240466099e+00 -3.188435203e+00 -3.561035381e+00 3.76 -2.183744248e+00 -3.116229910e+00 -3.486134053e+00 3.78 -2.128334145e+00 -3.045253002e+00 -3.412288938e+00 3.80 -2.074216079e+00 -2.975508844e+00 -3.339515635e+00 3.82 -2.021369823e+00 -2.906999795e+00 -3.267827290e+00 3.84 -1.969774704e+00 -2.839726359e+00 -3.197234761e+00 3.86 -1.919409684e+00 -2.773687316e+00 -3.127746767e+00 3.88 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-2.066219588e+00 4.24 -9.747443333e-01 -1.742966998e+00 -2.017396178e+00 4.26 -9.518169120e-01 -1.699090642e+00 -1.969574685e+00 4.28 -9.294234661e-01 -1.644587366e+00 -1.922742359e+00 4.30 -9.075522173e-01 -1.548761573e+00 -1.876886142e+00 4.32 -8.861915901e-01 -1.398607394e+00 -1.831992707e+00 4.34 -8.653302133e-01 -1.329588131e+00 -1.788048491e+00 4.36 -8.449569206e-01 -1.297128415e+00 -1.745039732e+00 4.38 -8.250607506e-01 -1.265413031e+00 -1.702952498e+00 4.40 -8.052620132e-01 -1.234428145e+00 -1.661772719e+00 4.42 -7.790471269e-01 -1.204159985e+00 -1.621486211e+00 4.44 -7.288803582e-01 -1.174594852e+00 -1.582078707e+00 4.46 -5.937129391e-01 -1.145719133e+00 -1.543535873e+00 4.48 -4.682682025e-01 -1.117519312e+00 -1.505843338e+00 4.50 -4.562624247e-01 -1.089981984e+00 -1.468986711e+00 4.52 -4.445349984e-01 -1.063093862e+00 -1.432951602e+00 4.54 -4.330807686e-01 -1.036841783e+00 -1.397723635e+00 4.56 -4.218946098e-01 -1.011212725e+00 -1.363288473e+00 4.58 -4.109714307e-01 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