# Diatom energy (eV) vs. 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 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2026-08-31 r Ni Ti Nb Nb Nb Ti Nb Ni Ti Ti Ni Ni 0.02 3.089864319e+01 4.756036816e+02 -9.389328845e+00 1.255168925e+03 2.912821134e+02 1.143790735e+03 0.04 3.732359276e+01 4.566498184e+02 -7.255762190e+00 1.198838520e+03 2.784420597e+02 1.077103629e+03 0.06 4.284439729e+01 4.381470224e+02 -5.294251401e+00 1.144873089e+03 2.663218718e+02 1.014161751e+03 0.08 4.755400146e+01 4.201357599e+02 -3.497018994e+00 1.093149685e+03 2.548559311e+02 9.547604652e+02 0.10 5.153538479e+01 4.026439797e+02 -1.855490531e+00 1.043559848e+03 2.439872802e+02 8.987060742e+02 0.12 5.486277555e+01 3.856896560e+02 -3.607217138e-01 9.960066960e+02 2.336663279e+02 8.458152469e+02 0.14 5.760268482e+01 3.692828484e+02 9.963004668e-01 9.504026253e+02 2.238497527e+02 7.959144749e+02 0.16 5.981479532e+01 3.534273715e+02 2.224450304e+00 9.066675100e+02 2.144995729e+02 7.488395570e+02 0.18 6.155273062e+01 3.381221447e+02 3.332325468e+00 8.647272873e+02 2.055823586e+02 7.044351087e+02 0.20 6.286472687e+01 3.233622815e+02 4.328159819e+00 8.245128512e+02 1.970685651e+02 6.625540998e+02 0.22 6.379423042e+01 3.091399682e+02 5.219773065e+00 7.859591886e+02 1.889319668e+02 6.230574128e+02 0.24 6.438043794e+01 2.954451703e+02 6.014546616e+00 7.490047058e+02 1.811491786e+02 5.858134249e+02 0.26 6.465879486e+01 2.822661990e+02 6.719417659e+00 7.135907068e+02 1.736992508e+02 5.506976130e+02 0.28 6.466146694e+01 2.695901649e+02 7.340885791e+00 6.796609876e+02 1.665633250e+02 5.175921765e+02 0.30 6.441779234e+01 2.574033397e+02 7.885027718e+00 6.471615245e+02 1.597243434e+02 4.863856810e+02 0.32 6.395471922e+01 2.456914442e+02 8.357516964e+00 6.160402333e+02 1.531668023e+02 4.569727210e+02 0.34 6.329722612e+01 2.344398756e+02 8.763646445e+00 5.862467846e+02 1.468765431e+02 4.292535983e+02 0.36 6.246871211e+01 2.236338864e+02 9.108352154e+00 5.577324627e+02 1.408405748e+02 4.031340185e+02 0.38 6.149133533e+01 2.132587252e+02 9.396237018e+00 5.304500569e+02 1.350469244e+02 3.785248031e+02 0.40 6.038626834e+01 2.032997449e+02 9.631594201e+00 5.043537790e+02 1.294845087e+02 3.553416159e+02 0.42 5.917383378e+01 1.937424865e+02 9.818429275e+00 4.793991986e+02 1.241430264e+02 3.335047047e+02 0.44 5.787348974e+01 1.845727422e+02 9.960481165e+00 4.555431944e+02 1.190128654e+02 3.129386560e+02 0.46 5.650365179e+01 1.757766029e+02 1.006124162e+01 4.327439144e+02 1.140850251e+02 2.935721623e+02 0.48 5.508137115e+01 1.673404921e+02 1.012397320e+01 4.109607446e+02 1.093510487e+02 2.753378029e+02 0.50 5.362193052e+01 1.592511903e+02 1.015172580e+01 3.901542828e+02 1.048029666e+02 2.581718349e+02 0.52 5.213845283e+01 1.514958508e+02 1.014735187e+01 3.702863162e+02 1.004332475e+02 2.420139963e+02 0.54 5.064163224e+01 1.440620095e+02 1.011352017e+01 3.513198013e+02 9.623475583e+01 2.268073193e+02 0.56 4.913967472e+01 1.369375890e+02 1.005272850e+01 3.332188449e+02 9.220071655e+01 2.124979533e+02 0.58 4.763848186e+01 1.301108999e+02 9.967315197e+00 3.159486862e+02 8.832468340e+01 1.990349979e+02 0.60 4.614204594e+01 1.235706383e+02 9.859469718e+00 2.994756788e+02 8.460051225e+01 1.863703447e+02 0.62 4.465297012e+01 1.173058807e+02 9.731242274e+00 2.837672728e+02 8.102233759e+01 1.744585271e+02 0.64 4.317300688e+01 1.113060783e+02 9.584552681e+00 2.687919964e+02 7.758455222e+01 1.632565793e+02 0.66 4.170352237e+01 1.055610491e+02 9.421198490e+00 2.545194364e+02 7.428178934e+01 1.527239017e+02 0.68 4.024583183e+01 1.000609692e+02 9.242862475e+00 2.409202192e+02 7.110890679e+01 1.428221339e+02 0.70 3.880139299e+01 9.479636357e+01 9.051119525e+00 2.279659898e+02 6.806097318e+01 1.335150355e+02 0.72 3.737187722e+01 8.975809663e+01 8.847443052e+00 2.156293915e+02 6.513325551e+01 1.247683716e+02 0.74 3.595915331e+01 8.493736206e+01 8.633210917e+00 2.038840439e+02 6.232120810e+01 1.165498060e+02 0.76 3.456522167e+01 8.032567284e+01 8.409710944e+00 1.927045210e+02 5.962046265e+01 1.088287991e+02 0.78 3.319212967e+01 7.591485121e+01 8.178146080e+00 1.820663286e+02 5.702681925e+01 1.015765116e+02 0.80 3.184188878e+01 7.169701859e+01 7.939639199e+00 1.719458813e+02 5.453623819e+01 9.476571344e+01 0.82 3.051640531e+01 6.766458575e+01 7.695237616e+00 1.623204794e+02 5.214483252e+01 8.837069736e+01 0.84 2.921742906e+01 6.381024305e+01 7.445917328e+00 1.531682853e+02 4.984886115e+01 8.236719704e+01 0.86 2.794651977e+01 6.012695093e+01 7.192586988e+00 1.444682997e+02 4.764472252e+01 7.673230976e+01 0.88 2.670502920e+01 5.660793060e+01 6.936091666e+00 1.362003380e+02 4.552894871e+01 7.144442277e+01 0.90 2.549409530e+01 5.324665502e+01 6.677216395e+00 1.283450069e+02 4.349819991e+01 6.648314370e+01 0.92 2.431464536e+01 5.003684001e+01 6.416689511e+00 1.208836801e+02 4.154925935e+01 6.182923467e+01 0.94 2.316740521e+01 4.697243581e+01 6.155185827e+00 1.137984752e+02 3.967902837e+01 5.746454964e+01 0.96 2.205291220e+01 4.404761868e+01 5.893329626e+00 1.070722302e+02 3.788452193e+01 5.337197503e+01 0.98 2.097153028e+01 4.125678294e+01 5.631697505e+00 1.006884805e+02 3.616286424e+01 4.953537367e+01 1.00 1.992346583e+01 3.859453319e+01 5.370821070e+00 9.463143592e+01 3.451128469e+01 4.593953120e+01 1.02 1.890878363e+01 3.605567674e+01 5.111189487e+00 8.888595819e+01 3.292711393e+01 4.257010566e+01 1.04 1.792742221e+01 3.363521641e+01 4.853251912e+00 8.343753889e+01 3.140778013e+01 3.941357951e+01 1.06 1.697920840e+01 3.132834345e+01 4.597419792e+00 7.827227754e+01 2.995080547e+01 3.645721405e+01 1.08 1.606387085e+01 2.913043079e+01 4.344069048e+00 7.337686038e+01 2.855380268e+01 3.368900644e+01 1.10 1.518105249e+01 2.703702644e+01 4.093542157e+00 6.873853936e+01 2.721447182e+01 3.109764874e+01 1.12 1.433032192e+01 2.504384724e+01 3.846150118e+00 6.434511172e+01 2.593059710e+01 2.867248922e+01 1.14 1.351118365e+01 2.314677265e+01 3.602174330e+00 6.018490001e+01 2.470004391e+01 2.640349568e+01 1.16 1.272308748e+01 2.134183892e+01 3.361868364e+00 5.624673259e+01 2.352075591e+01 2.428122066e+01 1.18 1.196543685e+01 1.962523339e+01 3.125459657e+00 5.251992461e+01 2.239075223e+01 2.229676856e+01 1.20 1.123759638e+01 1.799328894e+01 2.893151113e+00 4.899425956e+01 2.130812480e+01 2.044176446e+01 1.22 1.053889866e+01 1.644247877e+01 2.665122624e+00 4.565997126e+01 2.027103574e+01 1.870832464e+01 1.24 9.868650253e+00 1.496941122e+01 2.441532516e+00 4.250772641e+01 1.927771490e+01 1.708902864e+01 1.26 9.226137146e+00 1.357082486e+01 2.222518915e+00 3.952860759e+01 1.832645743e+01 1.557689292e+01 1.28 8.610629562e+00 1.224358372e+01 2.008201055e+00 3.671409685e+01 1.741562148e+01 1.416534586e+01 1.30 8.021386273e+00 1.098467269e+01 1.798680500e+00 3.405605977e+01 1.654362592e+01 1.284820417e+01 1.32 7.457658436e+00 9.791193103e+00 1.594042321e+00 3.154673002e+01 1.570894824e+01 1.161965063e+01 1.34 6.918692998e+00 8.660358438e+00 1.394356198e+00 2.917869440e+01 1.491012241e+01 1.047421296e+01 1.36 6.403735718e+00 7.589490203e+00 1.199677473e+00 2.694487843e+01 1.414573688e+01 9.406743963e+00 1.38 5.912033845e+00 6.576013961e+00 1.010048138e+00 2.483853238e+01 1.341443268e+01 8.412402740e+00 1.40 5.442838473e+00 5.617455487e+00 8.254977805e-01 2.285321779e+01 1.271490148e+01 7.486636922e+00 1.42 4.995406621e+00 4.711437062e+00 6.460444683e-01 2.098279447e+01 1.204588382e+01 6.625165964e+00 1.44 4.569003044e+00 3.855673913e+00 4.716955950e-01 1.922140793e+01 1.140616733e+01 5.823965310e+00 1.46 4.162901824e+00 3.047970760e+00 3.024486735e-01 1.756347728e+01 1.079458510e+01 5.079251516e+00 1.48 3.776387742e+00 2.286218502e+00 1.382920875e-01 1.600368359e+01 1.021001397e+01 4.387468188e+00 1.50 3.408757464e+00 1.568391014e+00 -2.079419719e-02 1.453695863e+01 9.651373023e+00 3.745272699e+00 1.52 3.059320553e+00 8.925420597e-01 -1.748379635e-01 1.315847408e+01 9.117622030e+00 3.149523724e+00 1.54 2.727400328e+00 2.568023132e-01 -3.238741098e-01 1.186363110e+01 8.607759997e+00 2.597269427e+00 1.56 2.412334579e+00 -3.406235057e-01 -4.679440535e-01 1.064805032e+01 8.120823742e+00 2.085736348e+00 1.58 2.113476163e+00 -9.014594059e-01 -6.070951691e-01 9.507562243e+00 7.655886540e+00 1.612318952e+00 1.60 1.830193474e+00 -1.427360785e+00 -7.413802574e-01 8.438197954e+00 7.212056790e+00 1.174569732e+00 1.62 1.561870820e+00 -1.919917003e+00 -8.708570478e-01 7.436180247e+00 6.788476752e+00 7.701899167e-01 1.64 1.307908707e+00 -2.380653865e+00 -9.955877283e-01 6.497915098e+00 6.384321315e+00 3.970207146e-01 1.66 1.067724031e+00 -2.811036002e+00 -1.115638504e+00 5.619983447e+00 5.998796813e+00 5.303503440e-02 1.68 8.407502085e-01 -3.212469179e+00 -1.231079183e+00 4.799133346e+00 5.631139875e+00 -2.636702817e-01 1.70 6.264372293e-01 -3.586302515e+00 -1.341982786e+00 4.032272411e+00 5.280616332e+00 -5.548817909e-01 1.72 4.242516556e-01 -3.933830615e+00 -1.448425181e+00 3.316460567e+00 4.946520140e+00 -8.222763671e-01 1.74 2.336765683e-01 -4.256295639e+00 -1.550484742e+00 2.648903126e+00 4.628172358e+00 -1.067427691e+00 1.76 5.421146335e-02 -4.554889282e+00 -1.648242024e+00 2.026944123e+00 4.324920156e+00 -1.291812389e+00 1.78 -1.146278915e-01 -4.830754690e+00 -1.741779468e+00 1.448059936e+00 4.036135857e+00 -1.496815806e+00 1.80 -2.733096351e-01 -5.084988302e+00 -1.831181113e+00 9.098531895e-01 3.761216016e+00 -1.683737429e+00 1.82 -4.222860263e-01 -5.318641627e+00 -1.916532340e+00 4.100468926e-01 3.499580526e+00 -1.853796022e+00 1.84 -5.619936834e-01 -5.532722957e+00 -1.997919621e+00 -5.352115862e-02 3.250671761e+00 -2.008134442e+00 1.86 -6.928538463e-01 -5.728199011e+00 -2.075430292e+00 -4.829037368e-01 3.013953748e+00 -2.147824175e+00 1.88 -8.152726630e-01 -5.905996527e+00 -2.149152342e+00 -8.800493266e-01 2.788911367e+00 -2.273869620e+00 1.90 -9.296414897e-01 -6.067003788e+00 -2.219174211e+00 -1.246807025e+00 2.575049581e+00 -2.387212109e+00 1.92 -1.036337207e+00 -6.212072097e+00 -2.285584608e+00 -1.584931240e+00 2.371892692e+00 -2.488733698e+00 1.94 -1.135722551e+00 -6.342017194e+00 -2.348472337e+00 -1.896086183e+00 2.178983623e+00 -2.579260745e+00 1.96 -1.228146448e+00 -6.457620626e+00 -2.407926142e+00 -2.181850162e+00 1.995883231e+00 -2.659567257e+00 1.98 -1.313944363e+00 -6.559631056e+00 -2.464034558e+00 -2.443719684e+00 1.822169635e+00 -2.730378062e+00 2.00 -1.393438649e+00 -6.648765534e+00 -2.516885773e+00 -2.683113380e+00 1.657437575e+00 -2.792371788e+00 2.02 -1.466938904e+00 -6.725710718e+00 -2.566567506e+00 -2.901375749e+00 1.501297796e+00 -2.846183658e+00 2.04 -1.534742332e+00 -6.791124044e+00 -2.613166893e+00 -3.099780744e+00 1.353376444e+00 -2.892408137e+00 2.06 -1.597134095e+00 -6.845634859e+00 -2.656770374e+00 -3.279535185e+00 1.213314494e+00 -2.931601412e+00 2.08 -1.654387680e+00 -6.889845511e+00 -2.697463605e+00 -3.441782025e+00 1.080767196e+00 -2.964283724e+00 2.10 -1.706765251e+00 -6.924332391e+00 -2.735331360e+00 -3.587603472e+00 9.554035350e-01 -2.990941577e+00 2.12 -1.754518008e+00 -6.949646947e+00 -2.770457459e+00 -3.718023956e+00 8.369057171e-01 -3.012029797e+00 2.14 -1.797886536e+00 -6.966316654e+00 -2.802924687e+00 -3.834012975e+00 7.249686735e-01 -3.027973484e+00 2.16 -1.837101159e+00 -6.974845945e+00 -2.832814731e+00 -3.936487801e+00 6.192995779e-01 -3.039169845e+00 2.18 -1.872382278e+00 -6.975717113e+00 -2.860208119e+00 -4.026316063e+00 5.196173871e-01 -3.045989911e+00 2.20 -1.903940714e+00 -6.969391176e+00 -2.885184169e+00 -4.104318215e+00 4.256523936e-01 -3.048780162e+00 2.22 -1.931978039e+00 -6.956308707e+00 -2.907820935e+00 -4.171269884e+00 3.371457965e-01 -3.047864050e+00 2.24 -1.956686906e+00 -6.936890639e+00 -2.928195168e+00 -4.227904113e+00 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