# 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 = Ta3Zr # 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 4.627364886e+02 nan nan 1.14 4.275488316e+02 nan nan 1.16 3.951451138e+02 nan nan 1.18 3.652797163e+02 nan nan 1.20 3.377329855e+02 nan nan 1.22 3.123088048e+02 nan nan 1.24 2.888303591e+02 nan nan 1.26 2.671355502e+02 4.015995421e+02 nan 1.28 2.470741432e+02 3.735569088e+02 4.248622919e+02 1.30 2.285090884e+02 3.475461799e+02 3.959638420e+02 1.32 2.113185049e+02 3.234050712e+02 3.691053875e+02 1.34 1.953937998e+02 3.009843506e+02 3.441224884e+02 1.36 1.806363066e+02 2.801465765e+02 3.208697417e+02 1.38 1.669560269e+02 2.607660955e+02 2.992178294e+02 1.40 1.542712509e+02 2.427299568e+02 2.790491841e+02 1.42 1.425066246e+02 2.259363700e+02 2.602546200e+02 1.44 1.315911232e+02 2.102919595e+02 2.427319225e+02 1.46 1.214574104e+02 1.957103968e+02 2.263856966e+02 1.48 1.120422613e+02 1.821120326e+02 2.111268364e+02 1.50 1.032876087e+02 1.694229917e+02 1.968732160e+02 1.52 9.514131576e+01 1.575738585e+02 1.835506293e+02 1.54 8.755733778e+01 1.464994615e+02 1.710924280e+02 1.56 8.049501895e+01 1.361403742e+02 1.594379370e+02 1.58 7.391811585e+01 1.264447256e+02 1.485313475e+02 1.60 6.779495374e+01 1.173679102e+02 1.383217889e+02 1.62 6.210739261e+01 1.088709540e+02 1.287629870e+02 1.64 5.682860024e+01 1.009185145e+02 1.198120273e+02 1.66 5.192984977e+01 9.347768475e+01 1.114283422e+02 1.68 4.738409319e+01 8.651747445e+01 1.035734477e+02 1.70 4.316589627e+01 8.000858924e+01 9.621125562e+01 1.72 3.925162604e+01 7.392323311e+01 8.930813788e+01 1.74 3.561959370e+01 6.823554729e+01 8.283291541e+01 1.76 3.225000544e+01 6.292800170e+01 7.675683825e+01 1.78 2.912489209e+01 5.797952797e+01 7.105378244e+01 1.80 2.622770179e+01 5.336519857e+01 6.570424574e+01 1.82 2.354310556e+01 4.906143006e+01 6.069640567e+01 1.84 2.105673753e+01 4.504672661e+01 5.601037386e+01 1.86 1.875515393e+01 4.130179626e+01 5.162747050e+01 1.88 1.662578020e+01 3.780945633e+01 4.753002896e+01 1.90 1.465688098e+01 3.455411639e+01 4.370088512e+01 1.92 1.283745898e+01 3.152121952e+01 4.012330831e+01 1.94 1.115717840e+01 2.869683004e+01 3.678123379e+01 1.96 9.606201553e+00 2.606739440e+01 3.365949366e+01 1.98 8.175048411e+00 2.361968726e+01 3.074393810e+01 2.00 6.854527814e+00 2.134077648e+01 2.802132669e+01 2.02 5.635953709e+00 1.921810098e+01 2.547924816e+01 2.04 4.511285557e+00 1.723967008e+01 2.310608943e+01 2.06 3.473122261e+00 1.539436809e+01 2.089097818e+01 2.08 2.514559602e+00 1.367221466e+01 1.882374193e+01 2.10 1.629088640e+00 1.206443464e+01 1.689492761e+01 2.12 8.106155819e-01 1.056338836e+01 1.509587568e+01 2.14 5.348571627e-02 9.162328159e+00 1.341872430e+01 2.16 -6.473823072e-01 7.855291673e+00 1.185617534e+01 2.18 -1.296522510e+00 6.636830610e+00 1.040123690e+01 2.20 -1.897903272e+00 5.501884669e+00 9.046901032e+00 2.22 -2.454951222e+00 4.445699643e+00 7.786073575e+00 2.24 -2.970607925e+00 3.463803894e+00 6.611716769e+00 2.26 -3.447450470e+00 2.551957567e+00 5.517028426e+00 2.28 -3.887775840e+00 1.706050860e+00 4.495769415e+00 2.30 -4.293712254e+00 9.220264411e-01 3.542335724e+00 2.32 -4.667347025e+00 1.957231668e-01 2.651819939e+00 2.34 -5.010611686e+00 -4.771105847e-01 1.819985680e+00 2.36 -5.325399885e+00 -1.100690452e+00 1.043172009e+00 2.38 -5.613414658e+00 -1.679055442e+00 3.182376214e-01 2.40 -5.876255126e+00 -2.215859289e+00 -3.575751944e-01 2.42 -6.115460496e+00 -2.714349464e+00 -9.867555022e-01 2.44 -6.332575426e+00 -3.177353881e+00 -1.571629783e+00 2.46 -6.529157528e+00 -3.607317576e+00 -2.114539292e+00 2.48 -6.706707887e+00 -4.006357456e+00 -2.617790403e+00 2.50 -6.866571648e+00 -4.376330766e+00 -3.083742783e+00 2.52 -7.009876465e+00 -4.718911431e+00 -3.514717892e+00 2.54 -7.137533955e+00 -5.035662372e+00 -3.912900108e+00 2.56 -7.250238309e+00 -5.328084386e+00 -4.280264825e+00 2.58 -7.347684059e+00 -5.597618877e+00 -4.618558209e+00 2.60 -7.427997639e+00 -5.845694175e+00 -4.929403326e+00 2.62 -7.491837345e+00 -6.073611112e+00 -5.214285870e+00 2.64 -7.540742454e+00 -6.282588394e+00 -5.474690418e+00 2.66 -7.576109714e+00 -6.473726037e+00 -5.712131803e+00 2.68 -7.599186456e+00 -6.647998244e+00 -5.928176349e+00 2.70 -7.610879665e+00 -6.806264013e+00 -6.124431843e+00 2.72 -7.611939758e+00 -6.949294078e+00 -6.302510883e+00 2.74 -7.603011485e+00 -7.077784111e+00 -6.463975006e+00 2.76 -7.584496044e+00 -7.192448931e+00 -6.610301211e+00 2.78 -7.556916920e+00 -7.293938281e+00 -6.742818507e+00 2.80 -7.520631117e+00 -7.382674941e+00 -6.862705357e+00 2.82 -7.475537927e+00 -7.457333150e+00 -6.970980159e+00 2.84 -7.421632625e+00 -7.517626433e+00 -7.068511089e+00 2.86 -7.358984310e+00 -7.564878871e+00 -7.156039306e+00 2.88 -7.287887916e+00 -7.600419296e+00 -7.233323625e+00 2.90 -7.208548960e+00 -7.625449578e+00 -7.298176603e+00 2.92 -7.121215474e+00 -7.640976600e+00 -7.351793987e+00 2.94 -7.026070152e+00 -7.647816424e+00 -7.395691243e+00 2.96 -6.923210563e+00 -7.646661628e+00 -7.431114064e+00 2.98 -6.812671175e+00 -7.638124146e+00 -7.459150933e+00 3.00 -6.694475586e+00 -7.622672850e+00 -7.480561480e+00 3.02 -6.568702308e+00 -7.600718342e+00 -7.495911216e+00 3.04 -6.435547012e+00 -7.572381390e+00 -7.505619180e+00 3.06 -6.295373577e+00 -7.537589345e+00 -7.509981266e+00 3.08 -6.148746782e+00 -7.496236118e+00 -7.509174933e+00 3.10 -5.996443080e+00 -7.448130403e+00 -7.503325437e+00 3.12 -5.839436915e+00 -7.393118710e+00 -7.492172312e+00 3.14 -5.678860631e+00 -7.331056402e+00 -7.475439574e+00 3.16 -5.515942936e+00 -7.261817438e+00 -7.452906893e+00 3.18 -5.351931449e+00 -7.185308806e+00 -7.424434082e+00 3.20 -5.188013660e+00 -7.101490171e+00 -7.389915670e+00 3.22 -5.025245664e+00 -7.010396072e+00 -7.349312906e+00 3.24 -4.864503631e+00 -6.912159482e+00 -7.302649025e+00 3.26 -4.706458526e+00 -6.807030785e+00 -7.250012009e+00 3.28 -4.551578155e+00 -6.695389147e+00 -7.191552511e+00 3.30 -4.400146944e+00 -6.577740817e+00 -7.127473660e+00 3.32 -4.252298803e+00 -6.454705313e+00 -7.058012166e+00 3.34 -4.108055519e+00 -6.326984594e+00 -6.983413877e+00 3.36 -3.967372547e+00 -6.195370019e+00 -6.903910010e+00 3.38 -3.830107662e+00 -6.060667599e+00 -6.819699517e+00 3.40 -3.696290903e+00 -5.923714224e+00 -6.730939815e+00 3.42 -3.565802482e+00 -5.785344910e+00 -6.637744528e+00 3.44 -3.438619586e+00 -5.646358297e+00 -6.540187044e+00 3.46 -3.314752464e+00 -5.507471017e+00 -6.438264661e+00 3.48 -3.194230761e+00 -5.369263761e+00 -6.332042656e+00 3.50 -3.077084997e+00 -5.232136012e+00 -6.221439871e+00 3.52 -2.963327612e+00 -5.096281214e+00 -6.106379091e+00 3.54 -2.852939168e+00 -4.961691633e+00 -5.986748695e+00 3.56 -2.745864939e+00 -4.828188945e+00 -5.862405956e+00 3.58 -2.642019625e+00 -4.695471334e+00 -5.733183324e+00 3.60 -2.541301468e+00 -4.563165983e+00 -5.598898624e+00 3.62 -2.443607444e+00 -4.430878311e+00 -5.459370198e+00 3.64 -2.348846285e+00 -4.298234763e+00 -5.314438161e+00 3.66 -2.256944145e+00 -4.164917372e+00 -5.163992257e+00 3.68 -2.167842553e+00 -4.030691422e+00 -5.008006011e+00 3.70 -2.081493367e+00 -3.895426981e+00 -4.846576856e+00 3.72 -1.997855452e+00 -3.759115909e+00 -4.679969744e+00 3.74 -1.916897303e+00 -3.621882268e+00 -4.508657541e+00 3.76 -1.838605266e+00 -3.483986925e+00 -4.333351683e+00 3.78 -1.762992841e+00 -3.345824839e+00 -4.155014491e+00 3.80 -1.690105867e+00 -3.207914010e+00 -3.974844491e+00 3.82 -1.620019082e+00 -3.070875186e+00 -3.794231406e+00 3.84 -1.552824960e+00 -2.935404128e+00 -3.614685471e+00 3.86 -1.488602843e+00 -2.802219261e+00 -3.437727906e+00 3.88 -1.427463424e+00 -2.672102506e+00 -3.264900903e+00 3.90 -1.369438433e+00 -2.545740396e+00 -3.097535113e+00 3.92 -1.314538261e+00 -2.423779428e+00 -2.936800501e+00 3.94 -1.262744467e+00 -2.306779374e+00 -2.783640228e+00 3.96 -1.214001073e+00 -2.195198903e+00 -2.638753828e+00 3.98 -1.168217412e+00 -2.089388941e+00 -2.502596268e+00 4.00 -1.125274517e+00 -1.989592878e+00 -2.375390854e+00 4.02 -1.085031763e+00 -1.895956946e+00 -2.257152843e+00 4.04 -1.047332884e+00 -1.808447539e+00 -2.147718655e+00 4.06 -1.012011570e+00 -1.727152478e+00 -2.046778420e+00 4.08 -9.788967189e-01 -1.651850991e+00 -1.953910620e+00 4.10 -9.478169325e-01 -1.582316360e+00 -1.868614850e+00 4.12 -9.186042770e-01 -1.518249763e+00 -1.790341441e+00 4.14 -8.910972787e-01 -1.459295548e+00 -1.718517094e+00 4.16 -8.651431855e-01 -1.405059536e+00 -1.652565899e+00 4.18 -8.405994900e-01 -1.355128135e+00 -1.591925663e+00 4.20 -8.173348315e-01 -1.309085871e+00 -1.536059738e+00 4.22 -7.952293094e-01 -1.266529694e+00 -1.484464835e+00 4.24 -7.741744376e-01 -1.227079657e+00 -1.436675763e+00 4.26 -7.540728254e-01 -1.190384183e+00 -1.392267733e+00 4.28 -7.348019752e-01 -1.156123498e+00 -1.350856257e+00 4.30 -7.163626906e-01 -1.124018348e+00 -1.312095840e+00 4.32 -6.986423194e-01 -1.093820688e+00 -1.275677940e+00 4.34 -6.815807634e-01 -1.065312078e+00 -1.241328063e+00 4.36 -6.651250190e-01 -1.038301634e+00 -1.208802563e+00 4.38 -6.492284192e-01 -1.012623547e+00 -1.177885633e+00 4.40 -6.338499025e-01 -9.881343556e-01 -1.148386376e+00 4.42 -6.189533135e-01 -9.647101349e-01 -1.120135975e+00 4.44 -6.045076667e-01 -9.422439751e-01 -1.092988454e+00 4.46 -5.904635000e-01 -9.206437283e-01 -1.066738988e+00 4.48 -5.768397873e-01 -8.998298951e-01 -1.041424899e+00 4.50 -5.635903991e-01 -8.797338126e-01 -1.016864717e+00 4.52 -5.506959114e-01 -8.602961309e-01 -9.929764951e-01 4.54 -5.381389800e-01 -8.414654479e-01 -9.696940763e-01 4.56 -5.259040556e-01 -8.231971250e-01 -9.469673878e-01 4.58 -5.139771441e-01 -8.054523129e-01 -9.247626271e-01 4.60 -5.023456014e-01 -7.881971132e-01 -9.030618805e-01 4.62 -4.909979440e-01 -7.714018316e-01 -8.818617738e-01 4.64 -4.799236959e-01 -7.550403655e-01 -8.611700365e-01 4.66 -4.691132569e-01 -7.390896930e-01 -8.410021764e-01 4.68 -4.585577847e-01 -7.235294130e-01 -8.213808285e-01 4.70 -4.482490951e-01 -7.083413779e-01 -8.023279953e-01 4.72 -4.381795789e-01 -6.934778980e-01 -7.838607131e-01 4.74 -4.283421294e-01 -6.789931722e-01 -7.659880120e-01 4.76 -4.187300770e-01 -6.648354887e-01 -7.487093838e-01 4.78 -4.093371369e-01 -6.509930891e-01 -7.320147717e-01 4.80 -4.001573629e-01 -6.374552066e-01 -7.158857643e-01 4.82 -3.911851064e-01 -6.242119238e-01 -7.002975259e-01 4.84 -3.824149804e-01 -6.112540547e-01 -6.852210097e-01 4.86 -3.738418305e-01 -5.985730464e-01 -6.706250665e-01 4.88 -3.654607068e-01 -5.861608862e-01 -6.564782066e-01 4.90 -3.572668399e-01 -5.740100237e-01 -6.427499270e-01 4.92 -3.492556194e-01 -5.621133033e-01 -6.294116029e-01 4.94 -3.414225740e-01 -5.504639030e-01 -6.164369975e-01 4.96 -3.337633531e-01 -5.390552777e-01 -6.038024707e-01 4.98 -3.262737090e-01 -5.278811092e-01 -5.914869822e-01 5.00 -3.189494804e-01 -5.169352607e-01 -5.794719582e-01 5.02 -3.117865751e-01 -5.062117306e-01 -5.677410780e-01 5.04 -3.047809533e-01 -4.957046098e-01 -5.562800267e-01 5.06 -2.979286098e-01 -4.854080411e-01 -5.450762426e-01 5.08 -2.912255552e-01 -4.753161752e-01 -5.341186726e-01 5.10 -2.846677961e-01 -4.654231284e-01 -5.233975484e-01 5.12 -2.782513127e-01 -4.557229376e-01 -5.129041896e-01 5.14 -2.719720357e-01 -4.462095151e-01 -5.026308319e-01 5.16 -2.658258184e-01 -4.368765976e-01 -4.925704793e-01 5.18 -2.598084077e-01 -4.277176971e-01 -4.827167801e-01 5.20 -2.539154106e-01 -4.187260454e-01 -4.730639230e-01 5.22 -2.481422556e-01 -4.098945403e-01 -4.636065501e-01 5.24 -2.424841578e-01 -4.012156862e-01 -4.543396851e-01 5.26 -2.369360598e-01 -3.926815414e-01 -4.452586740e-01 5.28 -2.314925823e-01 -3.842836615e-01 -4.363591364e-01 5.30 -2.261479656e-01 -3.760130567e-01 -4.276369247e-01 5.32 -2.208960073e-01 -3.678601537e-01 -4.190880910e-01 5.34 -2.157299890e-01 -3.598147844e-01 -4.107088596e-01 5.36 -2.106425997e-01 -3.518661932e-01 -4.024956039e-01 5.38 -2.056258546e-01 -3.440030937e-01 -3.944448274e-01 5.40 -2.006710057e-01 -3.362137694e-01 -3.865531480e-01 5.42 -1.957684585e-01 -3.284862401e-01 -3.788172846e-01 5.44 -1.909076795e-01 -3.208085225e-01 -3.712350372e-01 5.46 -1.860771251e-01 -3.131689811e-01 -3.637859566e-01 5.48 -1.812641665e-01 -3.055568028e-01 -3.565010714e-01 5.50 -1.764550559e-01 -2.979625676e-01 -3.493592645e-01 5.52 -1.716349123e-01 -2.903789569e-01 -3.423576790e-01 5.54 -1.667877687e-01 -2.828015019e-01 -3.354934928e-01 5.56 -1.618966850e-01 -2.752294130e-01 -3.287639142e-01 5.58 -1.569439511e-01 -2.676663020e-01 -3.221661766e-01 5.60 -1.519114155e-01 -2.601208241e-01 -3.156975333e-01 5.62 -1.467809480e-01 -2.526069853e-01 -3.093552513e-01 5.64 -1.415350769e-01 -2.451441419e-01 -3.031366046e-01 5.66 -1.361578191e-01 -2.377558894e-01 -2.970388664e-01 5.68 -1.306356749e-01 -2.304683613e-01 -2.910593009e-01 5.70 -1.249588436e-01 -2.233126247e-01 -2.851951536e-01 5.72 -1.191207416e-01 -2.163205894e-01 -2.794436405e-01 5.74 -1.131217455e-01 -2.095227757e-01 -2.738019358e-01 5.76 -1.069714351e-01 -2.029463654e-01 -2.682671586e-01 5.78 -1.006882400e-01 -1.966136415e-01 -2.628363574e-01 5.80 -9.430011558e-02 -1.905408317e-01 -2.575064922e-01 5.82 -8.784453866e-02 -1.847376130e-01 -2.522744157e-01 5.84 -8.136785568e-02 -1.792070987e-01 -2.471368520e-01 5.86 -7.492365529e-02 -1.739463786e-01 -2.420903754e-01 5.88 -6.857047275e-02 -1.689473338e-01 -2.371313747e-01 5.90 -6.236880054e-02 -1.641976942e-01 -2.322560266e-01 5.92 -5.637776436e-02 -1.596821148e-01 -2.274602633e-01 5.94 -5.065188914e-02 -1.553832052e-01 -2.227397358e-01 5.96 -4.523815992e-02 -1.512824248e-01 -2.180897753e-01 5.98 -4.017386609e-02 -1.473607994e-01 -2.135053501e-01 6.00 -3.548530159e-02 -1.435994688e-01 -2.089810175e-01