# 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 = Nb3Ti # 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 2.550670805e+02 nan nan 0.92 2.420090856e+02 nan nan 0.94 2.295461698e+02 nan nan 0.96 2.176528932e+02 nan nan 0.98 2.063048591e+02 2.392601634e+02 nan 1.00 1.954786734e+02 2.282038243e+02 nan 1.02 1.851519035e+02 2.175964382e+02 2.130568298e+02 1.04 1.753030409e+02 2.074211337e+02 2.035542054e+02 1.06 1.659114636e+02 1.976616375e+02 1.944224178e+02 1.08 1.569574008e+02 1.883022547e+02 1.856480604e+02 1.10 1.484218990e+02 1.793278490e+02 1.772181859e+02 1.12 1.402867889e+02 1.707238239e+02 1.691202915e+02 1.14 1.325346542e+02 1.624761045e+02 1.613423041e+02 1.16 1.251488012e+02 1.545711195e+02 1.538725665e+02 1.18 1.181132296e+02 1.469957844e+02 1.466998231e+02 1.20 1.114126052e+02 1.397374848e+02 1.398132073e+02 1.22 1.050322323e+02 1.327840604e+02 1.332022281e+02 1.24 9.895802841e+01 1.261237892e+02 1.268567579e+02 1.26 9.317649951e+01 1.197453730e+02 1.207670204e+02 1.28 8.767471614e+01 1.136379222e+02 1.149235789e+02 1.30 8.244029064e+01 1.077909424e+02 1.093173251e+02 1.32 7.746135525e+01 1.021943205e+02 1.039394681e+02 1.34 7.272654104e+01 9.683831136e+01 9.878152383e+01 1.36 6.822495768e+01 9.171352547e+01 9.383530489e+01 1.38 6.394617404e+01 8.681091640e+01 8.909291050e+01 1.40 5.988019953e+01 8.212176898e+01 8.454671704e+01 1.42 5.601746620e+01 7.763768780e+01 8.018936868e+01 1.44 5.234881153e+01 7.335058607e+01 7.601376847e+01 1.46 4.886546189e+01 6.925267489e+01 7.201306964e+01 1.48 4.555901673e+01 6.533645282e+01 6.818066715e+01 1.50 4.242143330e+01 6.159469587e+01 6.451018959e+01 1.52 3.944501205e+01 5.802044776e+01 6.099549132e+01 1.54 3.662238257e+01 5.460701053e+01 5.763064480e+01 1.56 3.394649012e+01 5.134793548e+01 5.440993329e+01 1.58 3.141058266e+01 4.823701435e+01 5.132784366e+01 1.60 2.900819846e+01 4.526827088e+01 4.837905953e+01 1.62 2.673315410e+01 4.243595263e+01 4.555845459e+01 1.64 2.457953306e+01 3.973452299e+01 4.286108610e+01 1.66 2.254167472e+01 3.715865359e+01 4.028218872e+01 1.68 2.061416376e+01 3.470321689e+01 3.781716842e+01 1.70 1.879182006e+01 3.236327902e+01 3.546159664e+01 1.72 1.706968893e+01 3.013409287e+01 3.321120464e+01 1.74 1.544303182e+01 2.801109147e+01 3.106187804e+01 1.76 1.390731729e+01 2.598988146e+01 2.900965153e+01 1.78 1.245821244e+01 2.406623697e+01 2.705070375e+01 1.80 1.109157465e+01 2.223609353e+01 2.518135234e+01 1.82 9.803443626e+00 2.049554228e+01 2.339804915e+01 1.84 8.590033816e+00 1.884082440e+01 2.169737566e+01 1.86 7.447727081e+00 1.726832565e+01 2.007603843e+01 1.88 6.373065704e+00 1.577457116e+01 1.853086484e+01 1.90 5.362745654e+00 1.435622037e+01 1.705879889e+01 1.92 4.413610135e+00 1.301006218e+01 1.565689711e+01 1.94 3.522643387e+00 1.173301021e+01 1.432232472e+01 1.96 2.686964751e+00 1.052209825e+01 1.305235181e+01 1.98 1.903822957e+00 9.374475937e+00 1.184434968e+01 2.00 1.170590663e+00 8.287404431e+00 1.069578734e+01 2.02 4.847591934e-01 7.258252384e+00 9.604228055e+00 2.04 -1.560664848e-01 6.284491976e+00 8.567326062e+00 2.06 -7.541726000e-01 5.363695108e+00 7.582823386e+00 2.08 -1.311741209e+00 4.493529724e+00 6.648546738e+00 2.10 -1.830854641e+00 3.671756267e+00 5.762404548e+00 2.12 -2.313499763e+00 2.896224251e+00 4.922384077e+00 2.14 -2.761572068e+00 2.164868964e+00 4.126548629e+00 2.16 -3.176879600e+00 1.475708277e+00 3.373034870e+00 2.18 -3.561146710e+00 8.268395675e-01 2.660050218e+00 2.20 -3.916017673e+00 2.164367576e-01 1.985870333e+00 2.22 -4.243060136e+00 -3.572525495e-01 1.348836693e+00 2.24 -4.543768445e+00 -8.959098319e-01 7.473542420e-01 2.26 -4.819566820e+00 -1.401148309e+00 1.798891275e-01 2.28 -5.071812404e+00 -1.874515511e+00 -3.550334896e-01 2.30 -5.301798191e+00 -2.317495755e+00 -8.588315525e-01 2.32 -5.510755824e+00 -2.731512534e+00 -1.332868148e+00 2.34 -5.699858287e+00 -3.117930821e+00 -1.778453485e+00 2.36 -5.870222475e+00 -3.478059289e+00 -2.196846797e+00 2.38 -6.022911663e+00 -3.813152451e+00 -2.589258184e+00 2.40 -6.158937876e+00 -4.124412729e+00 -2.956850393e+00 2.42 -6.279264153e+00 -4.412992442e+00 -3.300740534e+00 2.44 -6.384806720e+00 -4.679995722e+00 -3.622001739e+00 2.46 -6.476436999e+00 -4.926480370e+00 -3.921664763e+00 2.48 -6.554978892e+00 -5.153459634e+00 -4.200719529e+00 2.50 -6.621216553e+00 -5.361903931e+00 -4.460116623e+00 2.52 -6.675923384e+00 -5.552742500e+00 -4.700768739e+00 2.54 -6.719795216e+00 -5.726865001e+00 -4.923552060e+00 2.56 -6.753508193e+00 -5.885123048e+00 -5.129307614e+00 2.58 -6.777704506e+00 -6.028331701e+00 -5.318842563e+00 2.60 -6.792993937e+00 -6.157270881e+00 -5.492931456e+00 2.62 -6.799955331e+00 -6.272686757e+00 -5.652317438e+00 2.64 -6.799138010e+00 -6.375293066e+00 -5.797713418e+00 2.66 -6.791063129e+00 -6.465772388e+00 -5.929803190e+00 2.68 -6.776224962e+00 -6.544777381e+00 -6.049242522e+00 2.70 -6.755092153e+00 -6.612931963e+00 -6.156660205e+00 2.72 -6.728108893e+00 -6.670832450e+00 -6.252659060e+00 2.74 -6.695696059e+00 -6.719048661e+00 -6.337816916e+00 2.76 -6.658252302e+00 -6.758124968e+00 -6.412687552e+00 2.78 -6.616155083e+00 -6.788581322e+00 -6.477801602e+00 2.80 -6.569761669e+00 -6.810914230e+00 -6.533667435e+00 2.82 -6.519410086e+00 -6.825597700e+00 -6.580771994e+00 2.84 -6.465411746e+00 -6.833084150e+00 -6.619581618e+00 2.86 -6.407617151e+00 -6.833805282e+00 -6.650542820e+00 2.88 -6.345308331e+00 -6.828172926e+00 -6.674083051e+00 2.90 -6.281865304e+00 -6.816579850e+00 -6.690611428e+00 2.92 -6.216328466e+00 -6.799400540e+00 -6.700519439e+00 2.94 -6.148499339e+00 -6.776991949e+00 -6.704181621e+00 2.96 -6.078604821e+00 -6.749694222e+00 -6.701956218e+00 2.98 -6.006858824e+00 -6.717831388e+00 -6.694185809e+00 3.00 -5.933462902e+00 -6.681712031e+00 -6.681197921e+00 3.02 -5.858606861e+00 -6.641595712e+00 -6.663305609e+00 3.04 -5.782469336e+00 -6.597356568e+00 -6.640808029e+00 3.06 -5.705218344e+00 -6.549163299e+00 -6.613990977e+00 3.08 -5.627011809e+00 -6.498880529e+00 -6.583127416e+00 3.10 -5.547998073e+00 -6.445691428e+00 -6.548477984e+00 3.12 -5.468316367e+00 -6.389803833e+00 -6.510291479e+00 3.14 -5.388097279e+00 -6.331434999e+00 -6.468805328e+00 3.16 -5.307463187e+00 -6.270791236e+00 -6.424246044e+00 3.18 -5.226528679e+00 -6.208068379e+00 -6.376829654e+00 3.20 -5.145400951e+00 -6.143452243e+00 -6.326762129e+00 3.22 -5.064180186e+00 -6.077119053e+00 -6.274239778e+00 3.24 -4.982959920e+00 -6.009235861e+00 -6.219449645e+00 3.26 -4.901827387e+00 -5.939960947e+00 -6.162569879e+00 3.28 -4.820863845e+00 -5.869444203e+00 -6.103770099e+00 3.30 -4.740144897e+00 -5.797827501e+00 -6.043211738e+00 3.32 -4.659740782e+00 -5.725245049e+00 -5.981048381e+00 3.34 -4.579716668e+00 -5.651823731e+00 -5.917426082e+00 3.36 -4.500132920e+00 -5.577683435e+00 -5.852483681e+00 3.38 -4.421045358e+00 -5.502937365e+00 -5.786353095e+00 3.40 -4.342505506e+00 -5.427692341e+00 -5.719159612e+00 3.42 -4.264560825e+00 -5.352049093e+00 -5.651022161e+00 3.44 -4.187254936e+00 -5.276102532e+00 -5.582053582e+00 3.46 -4.110627833e+00 -5.199942021e+00 -5.512360881e+00 3.48 -4.034716086e+00 -5.123651629e+00 -5.441986416e+00 3.50 -3.959553031e+00 -5.047310375e+00 -5.369603984e+00 3.52 -3.885168956e+00 -4.970992461e+00 -5.292029989e+00 3.54 -3.811591270e+00 -4.894767501e+00 -5.215624031e+00 3.56 -3.738844673e+00 -4.818700737e+00 -5.144164013e+00 3.58 -3.666951312e+00 -4.742853239e+00 -5.072499625e+00 3.60 -3.595930926e+00 -4.667282112e+00 -5.000703646e+00 3.62 -3.525800993e+00 -4.592040681e+00 -4.928844756e+00 3.64 -3.456576863e+00 -4.517178673e+00 -4.856987704e+00 3.66 -3.388271883e+00 -4.442742393e+00 -4.785193487e+00 3.68 -3.320897522e+00 -4.368774892e+00 -4.713519511e+00 3.70 -3.254463483e+00 -4.295316122e+00 -4.642019752e+00 3.72 -3.188977814e+00 -4.222403094e+00 -4.570744907e+00 3.74 -3.124447012e+00 -4.150070023e+00 -4.499742541e+00 3.76 -3.060876118e+00 -4.078348465e+00 -4.429057225e+00 3.78 -2.998268813e+00 -4.007267458e+00 -4.358730676e+00 3.80 -2.936627507e+00 -3.936853643e+00 -4.288801884e+00 3.82 -2.875953419e+00 -3.867131390e+00 -4.219307235e+00 3.84 -2.816246658e+00 -3.798122919e+00 -4.150280635e+00 3.86 -2.757506300e+00 -3.729848402e+00 -4.081753619e+00 3.88 -2.699730454e+00 -3.662326083e+00 -4.013755467e+00 3.90 -2.642916335e+00 -3.595572370e+00 -3.946313306e+00 3.92 -2.587060324e+00 -3.529601939e+00 -3.879452213e+00 3.94 -2.532158027e+00 -3.464427824e+00 -3.813195313e+00 3.96 -2.478204336e+00 -3.400061509e+00 -3.747563872e+00 3.98 -2.425193478e+00 -3.336513012e+00 -3.682577385e+00 4.00 -2.373119072e+00 -3.273790966e+00 -3.618253665e+00 4.02 -2.319981454e+00 -3.211902697e+00 -3.554608922e+00 4.04 -2.239046495e+00 -3.150854300e+00 -3.491657845e+00 4.06 -2.078616165e+00 -3.090650706e+00 -3.429413678e+00 4.08 -1.891992157e+00 -3.031295754e+00 -3.367888289e+00 4.10 -1.849886377e+00 -2.972792249e+00 -3.307092244e+00 4.12 -1.812072554e+00 -2.915142031e+00 -3.247034871e+00 4.14 -1.774880298e+00 -2.858346027e+00 -3.187724324e+00 4.16 -1.738305979e+00 -2.802404311e+00 -3.129167646e+00 4.18 -1.702345646e+00 -2.747316154e+00 -3.071370825e+00 4.20 -1.666995046e+00 -2.693080075e+00 -3.014338853e+00 4.22 -1.632249646e+00 -2.639693892e+00 -2.958075777e+00 4.24 -1.598104655e+00 -2.587154764e+00 -2.902584752e+00 4.26 -1.564555037e+00 -2.534479640e+00 -2.847868091e+00 4.28 -1.531595533e+00 -2.461815041e+00 -2.793927309e+00 4.30 -1.499220680e+00 -2.311688138e+00 -2.740763171e+00 4.32 -1.467424821e+00 -2.046567537e+00 -2.688375733e+00 4.34 -1.436202127e+00 -1.932519502e+00 -2.636764385e+00 4.36 -1.405546606e+00 -1.894353545e+00 -2.585927890e+00 4.38 -1.375452124e+00 -1.856818860e+00 -2.535864419e+00 4.40 -1.344147194e+00 -1.819910302e+00 -2.486571590e+00 4.42 -1.279902983e+00 -1.783622494e+00 -2.438046501e+00 4.44 -1.094953431e+00 -1.747949853e+00 -2.390285763e+00 4.46 -7.493861873e-01 -1.712886599e+00 -2.343285531e+00 4.48 -4.682682025e-01 -1.678426777e+00 -2.297041534e+00 4.50 -4.562624247e-01 -1.644564270e+00 -2.251549103e+00 4.52 -4.445349984e-01 -1.611292817e+00 -2.206803200e+00 4.54 -4.330807686e-01 -1.578606019e+00 -2.162798441e+00 4.56 -4.218946098e-01 -1.546497361e+00 -2.119529122e+00 4.58 -4.109714307e-01 -1.514960220e+00 -2.076989244e+00 4.60 -4.003061781e-01 -1.483987878e+00 -2.035172533e+00 4.62 -3.898938406e-01 -1.453573532e+00 -1.994072462e+00 4.64 -3.797294517e-01 -1.423710306e+00 -1.953682274e+00 4.66 -3.698080927e-01 -1.394391260e+00 -1.913994996e+00 4.68 -3.601248955e-01 -1.365609403e+00 -1.875003461e+00 4.70 -3.506750447e-01 -1.337357695e+00 -1.836700327e+00 4.72 -3.414537799e-01 -1.309629063e+00 -1.799078090e+00 4.74 -3.324563974e-01 -1.282416405e+00 -1.762129100e+00 4.76 -3.236782518e-01 -1.255712598e+00 -1.725845579e+00 4.78 -3.151147575e-01 -1.229510506e+00 -1.690219633e+00 4.80 -3.067613902e-01 -1.203802987e+00 -1.655243265e+00 4.82 -2.986136875e-01 -1.178582897e+00 -1.620908390e+00 4.84 -2.906672501e-01 -1.153843099e+00 -1.587206846e+00 4.86 -2.829177429e-01 -1.129576468e+00 -1.554130404e+00 4.88 -2.753608951e-01 -1.105775895e+00 -1.521670781e+00 4.90 -2.679925011e-01 -1.082434292e+00 -1.489819648e+00 4.92 -2.600998708e-01 -1.057052327e+00 -1.455187486e+00 4.94 -2.428421919e-01 -9.982292108e-01 -1.375134227e+00 4.96 -1.947985230e-01 -8.257856942e-01 -1.140224210e+00 4.98 -9.672996544e-02 -4.435537092e-01 -6.161004836e-01 5.00 -3.749021050e-23 -2.843767144e-22 -2.559561833e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 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