# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Wu-Y-Yan-G-Yu-P-et-al--Hf-Nb-Zr-Ti-Ta # implementation = 2026--Wu-Y--Hf-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = Ti3Zr # 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 2026-06-16 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 1.985113185e+02 nan nan 1.14 1.838034057e+02 nan nan 1.16 1.702228079e+02 nan nan 1.18 1.576751384e+02 nan nan 1.20 1.460765557e+02 nan nan 1.22 1.353535787e+02 nan nan 1.24 1.254335227e+02 nan nan 1.26 1.162449521e+02 1.731021127e+02 nan 1.28 1.077249896e+02 1.613599396e+02 1.830482066e+02 1.30 9.982408305e+01 1.504240149e+02 1.709142137e+02 1.32 9.249892398e+01 1.402296494e+02 1.596093153e+02 1.34 8.570090211e+01 1.307296331e+02 1.490722945e+02 1.36 7.938112117e+01 1.218864599e+02 1.392488800e+02 1.38 7.349791052e+01 1.136570612e+02 1.300907882e+02 1.40 6.801621708e+01 1.059877443e+02 1.215492964e+02 1.42 6.290950220e+01 9.882583196e+01 1.135718495e+02 1.44 5.815884495e+01 9.213180060e+01 1.061095205e+02 1.46 5.374628922e+01 8.587656525e+01 9.912222879e+01 1.48 4.964938700e+01 8.002995524e+01 9.257643101e+01 1.50 4.584216291e+01 7.455621999e+01 8.644201213e+01 1.52 4.229983645e+01 6.942275073e+01 8.069241180e+01 1.54 3.900180580e+01 6.460780615e+01 7.530601059e+01 1.56 3.592830629e+01 6.009800677e+01 7.026301029e+01 1.58 3.306039395e+01 5.588160217e+01 6.554166613e+01 1.60 3.038235364e+01 5.194244265e+01 6.111824215e+01 1.62 2.788319663e+01 4.825983883e+01 5.697201415e+01 1.64 2.555417056e+01 4.481300394e+01 5.308828122e+01 1.66 2.338452649e+01 4.158531140e+01 4.945554534e+01 1.68 2.135995110e+01 3.856459484e+01 4.605918330e+01 1.70 1.946536925e+01 3.574038194e+01 4.287798575e+01 1.72 1.768945957e+01 3.310297315e+01 3.988865529e+01 1.74 1.602600634e+01 3.064217476e+01 3.707244660e+01 1.76 1.447165470e+01 2.834505519e+01 3.441764986e+01 1.78 1.302261198e+01 2.619565388e+01 3.191735591e+01 1.80 1.167289945e+01 2.417680269e+01 2.956587324e+01 1.82 1.041449797e+01 2.227396005e+01 2.735696713e+01 1.84 9.239247324e+00 2.047782711e+01 2.528248629e+01 1.86 8.140963765e+00 1.878329343e+01 2.333320907e+01 1.88 7.115849497e+00 1.718668685e+01 2.150058348e+01 1.90 6.161759252e+00 1.568377117e+01 1.977759112e+01 1.92 5.276629240e+00 1.426952229e+01 1.815829090e+01 1.94 4.457465091e+00 1.293864219e+01 1.663677783e+01 1.96 3.699645500e+00 1.168641387e+01 1.520725331e+01 1.98 2.996863540e+00 1.050907967e+01 1.386452820e+01 2.00 2.341866544e+00 9.403370013e+00 1.260387076e+01 2.02 1.728169865e+00 8.365674638e+00 1.142015603e+01 2.04 1.151128437e+00 7.391611920e+00 1.030764743e+01 2.06 6.081947170e-01 6.476680666e+00 9.260286325e+00 2.08 9.841738919e-02 5.617368007e+00 8.272757595e+00 2.10 -3.782846568e-01 4.811521023e+00 7.341154569e+00 2.12 -8.217977934e-01 4.057791815e+00 6.462858967e+00 2.14 -1.232460923e+00 3.354507367e+00 5.636005415e+00 2.16 -1.611164440e+00 2.699063828e+00 4.858656096e+00 2.18 -1.959468462e+00 2.087915962e+00 4.128893222e+00 2.20 -2.279361362e+00 1.517300838e+00 3.444547828e+00 2.22 -2.573098085e+00 9.840097319e-01 2.803508768e+00 2.24 -2.843126634e+00 4.857898274e-01 2.203889717e+00 2.26 -3.091984495e+00 2.119991226e-02 1.643815261e+00 2.28 -3.322005448e+00 -4.107928420e-01 1.121097265e+00 2.30 -3.535055446e+00 -8.111065957e-01 6.328041144e-01 2.32 -3.732530220e+00 -1.181087767e+00 1.754214158e-01 2.34 -3.915225193e+00 -1.522675999e+00 -2.544242859e-01 2.36 -4.083716192e+00 -1.838393486e+00 -6.592474011e-01 2.38 -4.238399668e+00 -2.131153057e+00 -1.040287089e+00 2.40 -4.379719894e+00 -2.403832953e+00 -1.397885603e+00 2.42 -4.508268629e+00 -2.658996831e+00 -1.732049934e+00 2.44 -4.624834491e+00 -2.898666625e+00 -2.042963648e+00 2.46 -4.730344930e+00 -3.124210236e+00 -2.331385334e+00 2.48 -4.825691092e+00 -3.336337730e+00 -2.598614606e+00 2.50 -4.911000947e+00 -3.535250541e+00 -2.846437845e+00 2.52 -4.986517053e+00 -3.720915878e+00 -3.076776098e+00 2.54 -5.051167449e+00 -3.893348330e+00 -3.291324053e+00 2.56 -5.105008634e+00 -4.052788318e+00 -3.491325987e+00 2.58 -5.148663540e+00 -4.199728587e+00 -3.677535384e+00 2.60 -5.182900076e+00 -4.334961199e+00 -3.850446270e+00 2.62 -5.208610766e+00 -4.459350802e+00 -4.010303178e+00 2.64 -5.226695593e+00 -4.573848619e+00 -4.157380696e+00 2.66 -5.238045633e+00 -4.679360425e+00 -4.292078609e+00 2.68 -5.243469435e+00 -4.776656277e+00 -4.415024713e+00 2.70 -5.243531158e+00 -4.866324181e+00 -4.527134787e+00 2.72 -5.238854394e+00 -4.948519385e+00 -4.629592501e+00 2.74 -5.230356518e+00 -5.023042401e+00 -4.723715746e+00 2.76 -5.218344562e+00 -5.089257723e+00 -4.810762029e+00 2.78 -5.202868185e+00 -5.146904890e+00 -4.891689184e+00 2.80 -5.183918603e+00 -5.196475537e+00 -4.966601075e+00 2.82 -5.161459760e+00 -5.238459128e+00 -5.035424659e+00 2.84 -5.135494433e+00 -5.273362605e+00 -5.097231287e+00 2.86 -5.106073064e+00 -5.301673721e+00 -5.151406302e+00 2.88 -5.073462702e+00 -5.323796116e+00 -5.198043566e+00 2.90 -5.037861096e+00 -5.340071559e+00 -5.237289123e+00 2.92 -4.999518226e+00 -5.350785796e+00 -5.269366967e+00 2.94 -4.958632157e+00 -5.356072694e+00 -5.294716020e+00 2.96 -4.915327676e+00 -5.355969783e+00 -5.313680300e+00 2.98 -4.869672533e+00 -5.350718317e+00 -5.326714288e+00 3.00 -4.821717116e+00 -5.340635436e+00 -5.334321514e+00 3.02 -4.771535298e+00 -5.325742168e+00 -5.336972886e+00 3.04 -4.719245801e+00 -5.306037682e+00 -5.335110674e+00 3.06 -4.665002885e+00 -5.281578269e+00 -5.329550366e+00 3.08 -4.608959085e+00 -5.252536194e+00 -5.320834071e+00 3.10 -4.551217531e+00 -5.219027168e+00 -5.309196139e+00 3.12 -4.491797328e+00 -5.181246582e+00 -5.294793412e+00 3.14 -4.430630028e+00 -5.139483702e+00 -5.277692579e+00 3.16 -4.367591191e+00 -5.094175061e+00 -5.257876192e+00 3.18 -4.302559876e+00 -5.045925706e+00 -5.235304314e+00 3.20 -4.235492099e+00 -4.995468961e+00 -5.209899253e+00 3.22 -4.166489616e+00 -4.943566637e+00 -5.181605801e+00 3.24 -4.095842567e+00 -4.890886995e+00 -5.150399397e+00 3.26 -4.024025528e+00 -4.837911412e+00 -5.116293382e+00 3.28 -3.951639765e+00 -4.784900237e+00 -5.079335805e+00 3.30 -3.879316703e+00 -4.731916828e+00 -5.039595834e+00 3.32 -3.807621624e+00 -4.678884988e+00 -4.997142216e+00 3.34 -3.736983844e+00 -4.625646360e+00 -4.952019829e+00 3.36 -3.667684856e+00 -4.572051298e+00 -4.904232812e+00 3.38 -3.599832479e+00 -4.517949918e+00 -4.853742165e+00 3.40 -3.533547253e+00 -4.463260184e+00 -4.800482455e+00 3.42 -3.468768468e+00 -4.407970814e+00 -4.744397682e+00 3.44 -3.405423447e+00 -4.352135759e+00 -4.685493579e+00 3.46 -3.343396260e+00 -4.295851073e+00 -4.623862640e+00 3.48 -3.282539134e+00 -4.239220620e+00 -4.559849357e+00 3.50 -3.222680441e+00 -4.182321719e+00 -4.493894247e+00 3.52 -3.163642195e+00 -4.125181252e+00 -4.426635971e+00 3.54 -3.105254799e+00 -4.067767758e+00 -4.358809410e+00 3.56 -3.047371400e+00 -4.009998995e+00 -4.291143507e+00 3.58 -2.989879898e+00 -3.951759910e+00 -4.224256289e+00 3.60 -2.932711573e+00 -3.892926181e+00 -4.158579537e+00 3.62 -2.875845026e+00 -3.833389469e+00 -4.094331828e+00 3.64 -2.819303883e+00 -3.773082849e+00 -4.031538483e+00 3.66 -2.763148018e+00 -3.712004738e+00 -3.970082561e+00 3.68 -2.707459804e+00 -3.650238452e+00 -3.909767158e+00 3.70 -2.652329091e+00 -3.587962316e+00 -3.850373883e+00 3.72 -2.597841400e+00 -3.525444425e+00 -3.791709595e+00 3.74 -2.544072094e+00 -3.463018555e+00 -3.733638601e+00 3.76 -2.491086603e+00 -3.401043260e+00 -3.676099802e+00 3.78 -2.438943729e+00 -3.339853114e+00 -3.619108926e+00 3.80 -2.387698388e+00 -3.279714923e+00 -3.562746680e+00 3.82 -2.337401168e+00 -3.220800084e+00 -3.507135270e+00 3.84 -2.288094477e+00 -3.163177859e+00 -3.452408355e+00 3.86 -2.239794856e+00 -3.106814845e+00 -3.398660843e+00 3.88 -2.192540685e+00 -3.051650175e+00 -3.346012403e+00 3.90 -2.146308523e+00 -2.997540774e+00 -3.294458686e+00 3.92 -2.101073902e+00 -2.944345810e+00 -3.243967854e+00 3.94 -2.056800108e+00 -2.891932705e+00 -3.194462186e+00 3.96 -2.013443558e+00 -2.840193360e+00 -3.145830275e+00 3.98 -1.970958749e+00 -2.789054561e+00 -3.097940071e+00 4.00 -1.929301946e+00 -2.738482320e+00 -3.050650473e+00 4.02 -1.888433520e+00 -2.688483958e+00 -3.003820433e+00 4.04 -1.848319074e+00 -2.639045596e+00 -2.957315440e+00 4.06 -1.808929711e+00 -2.590308028e+00 -2.911011764e+00 4.08 -1.770241774e+00 -2.542278269e+00 -2.864798981e+00 4.10 -1.732236303e+00 -2.495004011e+00 -2.818581369e+00 4.12 -1.694896806e+00 -2.448516520e+00 -2.772278762e+00 4.14 -1.658215226e+00 -2.402827137e+00 -2.725827231e+00 4.16 -1.622180724e+00 -2.357928267e+00 -2.679180146e+00 4.18 -1.586786534e+00 -2.313797428e+00 -2.632310038e+00 4.20 -1.552027379e+00 -2.270402583e+00 -2.585211329e+00 4.22 -1.517898969e+00 -2.227707296e+00 -2.537903670e+00 4.24 -1.484397534e+00 -2.185674945e+00 -2.490435191e+00 4.26 -1.451519475e+00 -2.144271681e+00 -2.442884394e+00 4.28 -1.419238591e+00 -2.103468182e+00 -2.395359189e+00 4.30 -1.387599966e+00 -2.063240505e+00 -2.347991894e+00 4.32 -1.356570882e+00 -2.023570281e+00 -2.300929901e+00 4.34 -1.326145923e+00 -1.984444482e+00 -2.254322979e+00 4.36 -1.296318746e+00 -1.945854913e+00 -2.208309535e+00 4.38 -1.267082007e+00 -1.907797555e+00 -2.163004608e+00 4.40 -1.238427297e+00 -1.870271797e+00 -2.118491936e+00 4.42 -1.210345094e+00 -1.833279639e+00 -2.074821198e+00 4.44 -1.182825487e+00 -1.796824891e+00 -2.032012073e+00 4.46 -1.155837044e+00 -1.760912430e+00 -1.990009172e+00 4.48 -1.129406367e+00 -1.725547531e+00 -1.948881807e+00 4.50 -1.103496746e+00 -1.690735313e+00 -1.908539529e+00 4.52 -1.078091918e+00 -1.656480281e+00 -1.868941624e+00 4.54 -1.053173783e+00 -1.622786005e+00 -1.830049895e+00 4.56 -1.028722215e+00 -1.589654901e+00 -1.791833244e+00 4.58 -1.004714821e+00 -1.557088090e+00 -1.754270735e+00 4.60 -9.811266951e-01 -1.525085336e+00 -1.717353127e+00 4.62 -9.579301679e-01 -1.493645044e+00 -1.681082887e+00 4.64 -9.350945629e-01 -1.462764281e+00 -1.645472694e+00 4.66 -9.125860317e-01 -1.432438816e+00 -1.610542622e+00 4.68 -8.903674646e-01 -1.402663172e+00 -1.576316415e+00 4.70 -8.683986109e-01 -1.373430688e+00 -1.542817425e+00 4.72 -8.466364340e-01 -1.344704160e+00 -1.510064889e+00 4.74 -8.250358674e-01 -1.316538734e+00 -1.478071125e+00 4.76 -8.035510539e-01 -1.288888393e+00 -1.446840000e+00 4.78 -7.821372287e-01 -1.261741996e+00 -1.416366682e+00 4.80 -7.607533156e-01 -1.235087116e+00 -1.386638478e+00 4.82 -7.393652771e-01 -1.208909981e+00 -1.357636384e+00 4.84 -7.179501678e-01 -1.183195370e+00 -1.329336943e+00 4.86 -6.965004703e-01 -1.157926509e+00 -1.301714064e+00 4.88 -6.750284902e-01 -1.133084936e+00 -1.274740609e+00 4.90 -6.535696524e-01 -1.108650373e+00 -1.248389618e+00 4.92 -6.321843278e-01 -1.084600596e+00 -1.222635168e+00 4.94 -6.109568435e-01 -1.060911351e+00 -1.197452908e+00 4.96 -5.899915235e-01 -1.037556300e+00 -1.172820322e+00 4.98 -5.694055071e-01 -1.014507086e+00 -1.148716806e+00 5.00 -5.493191701e-01 -9.917335169e-01 -1.125123616e+00 5.02 -5.298454747e-01 -9.692039608e-01 -1.102023728e+00 5.04 -5.110799065e-01 -9.468859904e-01 -1.079401672e+00 5.06 -4.930926958e-01 -9.247473568e-01 -1.057243338e+00 5.08 -4.759241683e-01 -9.027573706e-01 -1.035535796e+00 5.10 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-7.107270405e-01 5.46 -2.443474715e-01 -5.315626488e-01 -6.957798691e-01 5.48 -2.344129115e-01 -5.170842792e-01 -6.811168865e-01 5.50 -2.247692557e-01 -5.031152387e-01 -6.667088144e-01 5.52 -2.154483911e-01 -4.896045743e-01 -6.525435516e-01 5.54 -2.064702880e-01 -4.765020039e-01 -6.386080073e-01 5.56 -1.978429001e-01 -4.637601049e-01 -6.248879591e-01 5.58 -1.895652086e-01 -4.513358158e-01 -6.113678924e-01 5.60 -1.816235198e-01 -4.391914534e-01 -5.980308273e-01 5.62 -1.739932383e-01 -4.272951028e-01 -5.848581526e-01 5.64 -1.666415717e-01 -4.156205852e-01 -5.718294507e-01 5.66 -1.595304072e-01 -4.041468630e-01 -5.589223202e-01 5.68 -1.526192864e-01 -3.928571084e-01 -5.461122332e-01 5.70 -1.458681669e-01 -3.817373915e-01 -5.333724258e-01 5.72 -1.392398288e-01 -3.707751873e-01 -5.206738303e-01 5.74 -1.327019815e-01 -3.599578424e-01 -5.079850970e-01 5.76 -1.262288843e-01 -3.492711810e-01 -4.952727426e-01 5.78 -1.198025663e-01 -3.386984509e-01 -4.825014449e-01 5.80 -1.134135579e-01 -3.282196905e-01 -4.696345375e-01 5.82 -1.070610347e-01 -3.178117000e-01 -4.566347689e-01 5.84 -1.007525031e-01 -3.074485495e-01 -4.434653607e-01 5.86 -9.450280434e-02 -2.971026984e-01 -4.300914275e-01 5.88 -8.833274265e-02 -2.867465593e-01 -4.164817417e-01 5.90 -8.226709384e-02 -2.763544764e-01 -4.026108595e-01 5.92 -7.633055062e-02 -2.659049816e-01 -3.884616022e-01 5.94 -7.055054784e-02 -2.553831389e-01 -3.740276880e-01 5.96 -6.495410519e-02 -2.447827849e-01 -3.593163037e-01 5.98 -5.956554370e-02 -2.341085046e-01 -3.443504529e-01 6.00 -5.440569959e-02 -2.233771413e-01 -3.291707336e-01