# 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 = Nb # 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 A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 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 nan 1.809624591e+02 nan nan nan nan 0.80 nan nan nan nan nan 1.725400613e+02 nan nan nan nan 0.82 nan nan nan nan nan 1.644733075e+02 nan nan 2.195303393e+02 nan 0.84 nan nan nan nan nan 1.567476491e+02 nan nan 2.073134059e+02 nan 0.86 nan nan nan nan nan 1.493491365e+02 nan nan 1.957138350e+02 nan 0.88 nan nan nan nan nan 1.422643940e+02 nan nan 1.847016458e+02 nan 0.90 nan 4.015248200e+02 nan nan nan 1.354805955e+02 nan nan 1.742482873e+02 2.301342887e+02 0.92 nan 3.804334126e+02 nan nan nan 1.289854414e+02 3.019844238e+02 nan 1.643265711e+02 2.180953455e+02 0.94 nan 3.603442019e+02 nan nan nan 1.227671366e+02 2.859779705e+02 nan 1.549106071e+02 2.066207615e+02 0.96 nan 3.412122515e+02 nan nan nan 1.168143686e+02 2.707388318e+02 nan 1.459757416e+02 1.956853572e+02 0.98 nan 3.229945634e+02 4.098516685e+02 nan nan 1.111162880e+02 2.562320209e+02 nan 1.374984998e+02 1.852650504e+02 1.00 nan 3.056499967e+02 3.899685103e+02 nan 3.744716542e+02 1.056624881e+02 2.424241016e+02 3.568656584e+02 1.294565293e+02 1.753368095e+02 1.02 3.555837036e+02 2.891391897e+02 3.709584906e+02 3.563401061e+02 3.570965087e+02 1.004429872e+02 2.292831214e+02 3.398645011e+02 1.218285472e+02 1.658786078e+02 1.04 3.389824583e+02 2.734244853e+02 3.527854019e+02 3.397150929e+02 3.404477276e+02 9.544820976e+01 2.167785461e+02 3.235914492e+02 1.145942895e+02 1.568693804e+02 1.06 3.230776326e+02 2.584698594e+02 3.354144825e+02 3.237871764e+02 3.244967202e+02 9.066897024e+01 2.048811991e+02 3.080171648e+02 1.077344628e+02 1.482889825e+02 1.08 3.078417521e+02 2.442408518e+02 3.188123602e+02 3.085288647e+02 3.092159773e+02 8.609645620e+01 1.935632010e+02 2.931134463e+02 1.012306981e+02 1.401181501e+02 1.10 2.932483831e+02 2.307045009e+02 3.029469985e+02 2.939137074e+02 2.945790317e+02 8.172221298e+01 1.827979139e+02 2.788531850e+02 9.506550728e+01 1.323384614e+02 1.12 2.792720953e+02 2.178292800e+02 2.877876444e+02 2.799162575e+02 2.805604197e+02 7.753812869e+01 1.725598866e+02 2.652103246e+02 8.922224101e+01 1.249323009e+02 1.14 2.658884239e+02 2.055850370e+02 2.733047789e+02 2.665120341e+02 2.671356443e+02 7.353641998e+01 1.628248029e+02 2.521598209e+02 8.368504908e+01 1.178828244e+02 1.16 2.530738346e+02 1.939429361e+02 2.594700681e+02 2.536774869e+02 2.542811393e+02 6.970961841e+01 1.535694320e+02 2.396776041e+02 7.843884246e+01 1.111739253e+02 1.18 2.408056890e+02 1.828754023e+02 2.462563181e+02 2.413899622e+02 2.419742355e+02 6.605055736e+01 1.447715809e+02 2.277405419e+02 7.346925709e+01 1.047902032e+02 1.20 2.290622115e+02 1.723560677e+02 2.336374292e+02 2.296276692e+02 2.301931269e+02 6.255235961e+01 1.364100491e+02 2.163264039e+02 6.876261946e+01 9.871693319e+01 1.22 2.178224577e+02 1.623597206e+02 2.215883543e+02 2.183696486e+02 2.189168395e+02 5.920842537e+01 1.284645848e+02 2.054138277e+02 6.430591383e+01 9.294003643e+01 1.24 2.070662831e+02 1.528622562e+02 2.100850569e+02 2.075957415e+02 2.081251999e+02 5.601242088e+01 1.209158438e+02 1.949822857e+02 6.008675090e+01 8.744605239e+01 1.26 1.967743140e+02 1.438406298e+02 1.991044718e+02 1.972865600e+02 1.977988060e+02 5.295826745e+01 1.137453489e+02 1.850120539e+02 5.609333806e+01 8.222211195e+01 1.28 1.869279184e+02 1.352728114e+02 1.886244671e+02 1.874234584e+02 1.879189984e+02 5.004013106e+01 1.069354526e+02 1.754841810e+02 5.231445100e+01 7.725591192e+01 1.30 1.775091791e+02 1.271377426e+02 1.786238076e+02 1.779885059e+02 1.784678326e+02 4.725241231e+01 1.004693004e+02 1.663804593e+02 4.873940668e+01 7.253569036e+01 1.32 1.685008665e+02 1.194152952e+02 1.690821192e+02 1.689644597e+02 1.694280529e+02 4.458973686e+01 9.433079558e+01 1.576833965e+02 4.535803752e+01 6.805020327e+01 1.34 1.598864134e+02 1.120862315e+02 1.599798556e+02 1.603347399e+02 1.607830664e+02 4.204694624e+01 8.850456635e+01 1.493761880e+02 4.216066695e+01 6.378870205e+01 1.36 1.516498904e+02 1.051321660e+02 1.512982653e+02 1.520834044e+02 1.525169183e+02 3.961908913e+01 8.297593369e+01 1.414426915e+02 3.913808593e+01 5.974091206e+01 1.38 1.437759820e+02 9.853552934e+01 1.430193604e+02 1.441951253e+02 1.446142686e+02 3.730141286e+01 7.773088088e+01 1.338674010e+02 3.628153074e+01 5.589701206e+01 1.40 1.362499634e+02 9.227953296e+01 1.351258866e+02 1.366551661e+02 1.370603687e+02 3.508935546e+01 7.275602432e+01 1.266354230e+02 3.358266175e+01 5.224761453e+01 1.42 1.290576793e+02 8.634813582e+01 1.276012941e+02 1.294493595e+02 1.298410396e+02 3.297853787e+01 6.803858559e+01 1.197324528e+02 3.103354316e+01 4.878374687e+01 1.44 1.221855216e+02 8.072601222e+01 1.204297098e+02 1.225640862e+02 1.229426508e+02 3.096475659e+01 6.356636474e+01 1.131447522e+02 2.862662382e+01 4.549683339e+01 1.46 1.156204097e+02 7.539852104e+01 1.135959107e+02 1.159862545e+02 1.163520992e+02 2.904397662e+01 5.932771475e+01 1.068591279e+02 2.635471883e+01 4.237867804e+01 1.48 1.093497706e+02 7.035167629e+01 1.070852977e+02 1.097032803e+02 1.100567899e+02 2.721232462e+01 5.531151708e+01 1.008629104e+02 2.421099206e+01 3.942144798e+01 1.50 1.033615195e+02 6.557211888e+01 1.008838715e+02 1.037030683e+02 1.040446171e+02 2.546608249e+01 5.150715832e+01 9.514393386e+01 2.218893953e+01 3.661765775e+01 1.52 9.764404195e+01 6.104708955e+01 9.497820827e+01 9.797399381e+01 9.830394566e+01 2.380168108e+01 4.790450779e+01 8.969051711e+01 2.028237355e+01 3.396015420e+01 1.54 9.218617594e+01 5.676440294e+01 8.935543716e+01 9.250488463e+01 9.282359332e+01 2.221569425e+01 4.449389620e+01 8.449144478e+01 1.848540758e+01 3.144210204e+01 1.56 8.697719503e+01 5.271242281e+01 8.400321809e+01 8.728500449e+01 8.759281396e+01 2.070483315e+01 4.126609519e+01 7.953594943e+01 1.679244188e+01 2.905697002e+01 1.58 8.200679183e+01 4.888003818e+01 7.890972068e+01 8.230403643e+01 8.260128103e+01 1.926594072e+01 3.821229774e+01 7.481369434e+01 1.519814977e+01 2.679851766e+01 1.60 7.726506234e+01 4.525664065e+01 7.406360399e+01 7.755206708e+01 7.783907182e+01 1.789598644e+01 3.532409952e+01 7.031475688e+01 1.369746458e+01 2.466078266e+01 1.62 7.274249072e+01 4.183210248e+01 6.945399696e+01 7.301957147e+01 7.329665222e+01 1.659206129e+01 3.259348095e+01 6.602961256e+01 1.228556723e+01 2.263806876e+01 1.64 6.842993457e+01 3.859675573e+01 6.507047964e+01 6.869739832e+01 6.896486207e+01 1.535137291e+01 3.001279012e+01 6.194911962e+01 1.095787434e+01 2.072493413e+01 1.66 6.431861092e+01 3.554137224e+01 6.090306520e+01 6.457675599e+01 6.483490107e+01 1.417124094e+01 2.757472643e+01 5.806450429e+01 9.710027001e+00 1.891618031e+01 1.68 6.040008258e+01 3.265714447e+01 5.694218253e+01 6.064919886e+01 6.089831513e+01 1.304909261e+01 2.527232493e+01 5.436734649e+01 8.537879958e+00 1.720684159e+01 1.70 5.666624508e+01 2.993566711e+01 5.317865964e+01 5.690661420e+01 5.714698332e+01 1.198245845e+01 2.309894139e+01 5.084956615e+01 7.437491422e+00 1.559217485e+01 1.72 5.310931405e+01 2.736891949e+01 4.960370766e+01 5.334120964e+01 5.357310523e+01 1.096896819e+01 2.104823795e+01 4.750341004e+01 6.405113294e+00 1.406764987e+01 1.74 4.972181306e+01 2.494924879e+01 4.620890540e+01 4.994550094e+01 5.016918882e+01 1.000634683e+01 1.911416949e+01 4.432143904e+01 5.437181872e+00 1.262894002e+01 1.76 4.649656197e+01 2.266935384e+01 4.298618460e+01 4.671230034e+01 4.692803870e+01 9.092410885e+00 1.729097051e+01 4.129651597e+01 4.530309009e+00 1.127191336e+01 1.78 4.342666563e+01 2.052226977e+01 3.992781575e+01 4.363470527e+01 4.384274491e+01 8.225064754e+00 1.557314266e+01 3.842179380e+01 3.681273680e+00 9.992624145e+00 1.80 4.050550303e+01 1.850135316e+01 3.702639439e+01 4.070608751e+01 4.090667199e+01 7.402297244e+00 1.395544274e+01 3.569070437e+01 2.887013952e+00 8.787304671e+00 1.82 3.772671689e+01 1.660026788e+01 3.427482804e+01 3.792008274e+01 3.811344860e+01 6.622178247e+00 1.243287131e+01 3.309694751e+01 2.144619339e+00 7.652357502e+00 1.84 3.508420355e+01 1.481297162e+01 3.166632358e+01 3.527058047e+01 3.545695738e+01 5.882855533e+00 1.100066175e+01 3.063448056e+01 1.451323521e+00 6.584348003e+00 1.86 3.257210333e+01 1.313370282e+01 2.919437514e+01 3.275171431e+01 3.293132530e+01 5.182551677e+00 9.654269762e+00 2.829750831e+01 8.044973965e-01 5.579997210e+00 1.88 3.018479115e+01 1.155696833e+01 2.685275247e+01 3.035785273e+01 3.053091432e+01 4.519561118e+00 8.389363457e+00 2.608047332e+01 2.016424900e-01 4.636175017e+00 1.90 2.791686761e+01 1.007753146e+01 2.463548978e+01 2.808358999e+01 2.825031238e+01 3.892247318e+00 7.201813745e+00 2.397804657e+01 -3.596153532e-01 3.749893635e+00 1.92 2.576315028e+01 8.690400648e+00 2.253687500e+01 2.592373752e+01 2.608432476e+01 3.299040047e+00 6.087685223e+00 2.198511853e+01 -8.815319551e-01 2.918301352e+00 1.94 2.371866542e+01 7.390818557e+00 2.055143944e+01 2.387331557e+01 2.402796573e+01 2.738432775e+00 5.043227451e+00 2.009679051e+01 -1.366250514e+00 2.138676562e+00 1.96 2.177863993e+01 6.174251639e+00 1.867394794e+01 2.192754523e+01 2.207645054e+01 2.208980158e+00 4.064866597e+00 1.830836638e+01 -1.815807040e+00 1.408422039e+00 1.98 1.993849363e+01 5.036380172e+00 1.689938930e+01 2.008184065e+01 2.022518767e+01 1.709295636e+00 3.149197466e+00 1.661534459e+01 -2.232135538e+00 7.250594708e-01 2.00 1.819383188e+01 3.973088711e+00 1.522296718e+01 1.833180165e+01 1.846977143e+01 1.238049117e+00 2.292975879e+00 1.501341047e+01 -2.617072929e+00 8.622422951e-02 2.02 1.654043833e+01 2.980456948e+00 1.364009129e+01 1.667320654e+01 1.680597475e+01 7.939647525e-01 1.493111376e+00 1.349842887e+01 -2.972363759e+00 -5.103396442e-01 2.04 1.497426814e+01 2.054750976e+00 1.214636899e+01 1.510200523e+01 1.522974232e+01 3.758188108e-01 7.466602572e-01 1.206643705e+01 -3.299664657e+00 -1.066784223e+00 2.06 1.349144125e+01 1.192414920e+00 1.073759717e+01 1.361431259e+01 1.373718394e+01 -1.756237888e-02 5.081892261e-02 1.071363788e+01 -3.600548607e+00 -1.585162279e+00 2.08 1.208823608e+01 3.900629369e-01 9.409754484e+00 1.220640210e+01 1.232456812e+01 -3.873043961e-01 -5.970824928e-01 9.436393215e+00 -3.876508998e+00 -2.067431670e+00 2.10 1.076108333e+01 -3.555284448e-01 8.158993878e+00 1.087469964e+01 1.098831595e+01 -7.344866177e-01 -1.199586198e+00 8.231217623e+00 -4.128963484e+00 -2.515459529e+00 2.12 9.506560095e+00 -1.047427648e+00 6.981635426e+00 9.615777636e+00 9.724995178e+00 -1.060144039e+00 -1.759112562e+00 7.094772299e+00 -4.359257669e+00 -2.931026282e+00 2.14 8.321384154e+00 -1.688555056e+00 5.874159432e+00 8.426349321e+00 8.531314488e+00 -1.365268962e+00 -2.277965665e+00 6.023859221e+00 -4.568668605e+00 -3.315829483e+00 2.16 7.202408515e+00 -2.281689714e+00 4.833199832e+00 7.303263278e+00 7.404118041e+00 -1.650812191e+00 -2.758338610e+00 5.015415542e+00 -4.758408131e+00 -3.671487487e+00 2.18 6.146616121e+00 -2.829475745e+00 3.855537831e+00 6.243498152e+00 6.340380182e+00 -1.917687053e+00 -3.202318595e+00 4.066508181e+00 -4.929626044e+00 -3.999542965e+00 2.20 5.151114787e+00 -3.334428480e+00 2.938095818e+00 5.244157577e+00 5.337200366e+00 -2.166767343e+00 -3.611891756e+00 3.174328633e+00 -5.083413129e+00 -4.301466264e+00 2.22 4.213132318e+00 -3.798940323e+00 2.077931510e+00 4.302465294e+00 4.391798270e+00 -2.398890879e+00 -3.988947807e+00 2.336187983e+00 -5.220804037e+00 -4.578658617e+00 2.24 3.330011798e+00 -4.225286363e+00 1.272232331e+00 3.415760438e+00 3.501509078e+00 -2.614860750e+00 -4.335284459e+00 1.549512097e+00 -5.342780027e+00 -4.832455227e+00 2.26 2.499207083e+00 -4.615629736e+00 5.183100227e-01 2.581493025e+00 2.663778967e+00 -2.815446549e+00 -4.652611651e+00 8.118370174e-01 -5.450271577e+00 -5.064128200e+00 2.28 1.718278441e+00 -4.972026759e+00 -1.864045361e-01 1.797219591e+00 1.876160741e+00 -3.001385690e+00 -4.942555592e+00 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