# 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 = Ta3Ti # 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 4.118050840e+02 nan nan 1.14 3.801068570e+02 nan nan 1.16 3.509445996e+02 nan nan 1.18 3.240910871e+02 nan nan 1.20 2.993400791e+02 nan nan 1.22 2.765092889e+02 nan nan 1.24 2.554368924e+02 nan nan 1.26 2.359742612e+02 3.567885484e+02 nan 1.28 2.179842000e+02 3.315627707e+02 3.779138504e+02 1.30 2.013431761e+02 3.081729560e+02 3.519011514e+02 1.32 1.859415443e+02 2.864722219e+02 3.277411636e+02 1.34 1.716818151e+02 2.663254803e+02 3.052817856e+02 1.36 1.584760938e+02 2.476100171e+02 2.843880582e+02 1.38 1.462433518e+02 2.302153777e+02 2.649398012e+02 1.40 1.349078699e+02 2.140408831e+02 2.468291963e+02 1.42 1.243987173e+02 1.989924302e+02 2.299584861e+02 1.44 1.146497143e+02 1.849819796e+02 2.142362648e+02 1.46 1.055997868e+02 1.719293425e+02 1.995752607e+02 1.48 9.719318896e+01 1.597620865e+02 1.858936260e+02 1.50 8.937942669e+01 1.484133035e+02 1.731167967e+02 1.52 8.211289202e+01 1.378200868e+02 1.611774672e+02 1.54 7.535245284e+01 1.279237523e+02 1.500147543e+02 1.56 6.906119276e+01 1.186710691e+02 1.395738147e+02 1.58 6.321403272e+01 1.100151985e+02 1.298055341e+02 1.60 5.778970442e+01 1.019155458e+02 1.206656108e+02 1.62 5.275954166e+01 9.433667801e+01 1.121133104e+02 1.64 4.809679138e+01 8.724681698e+01 1.041105205e+02 1.66 4.377620265e+01 8.061636470e+01 9.662126050e+01 1.68 3.977364785e+01 7.441695346e+01 8.961145476e+01 1.70 3.606613574e+01 6.862143459e+01 8.304879493e+01 1.72 3.263205718e+01 6.321066394e+01 7.690258646e+01 1.74 2.945145783e+01 5.816707725e+01 7.114362432e+01 1.76 2.650611849e+01 5.346755418e+01 6.574594294e+01 1.78 2.377943828e+01 4.908963866e+01 6.069477224e+01 1.80 2.125619349e+01 4.501215821e+01 5.596814677e+01 1.82 1.892216813e+01 4.121508588e+01 5.154499981e+01 1.84 1.676378815e+01 3.767961711e+01 4.740726875e+01 1.86 1.476811287e+01 3.438820895e+01 4.353887861e+01 1.88 1.292321096e+01 3.132457436e+01 3.992487159e+01 1.90 1.121845528e+01 2.847368472e+01 3.655077794e+01 1.92 9.644414659e+00 2.582173217e+01 3.340222637e+01 1.94 8.192530589e+00 2.335593265e+01 3.046488236e+01 1.96 6.854841111e+00 2.106420681e+01 2.772476801e+01 1.98 5.623810875e+00 1.893488810e+01 2.516873745e+01 2.00 4.492200153e+00 1.695655938e+01 2.278473809e+01 2.02 3.452947172e+00 1.511804427e+01 2.056176337e+01 2.04 2.499088829e+00 1.340854906e+01 1.848967792e+01 2.06 1.623750304e+00 1.181791703e+01 1.655908862e+01 2.08 8.202016149e-01 1.033690053e+01 1.476129471e+01 2.10 8.195995872e-02 8.957306316e+00 1.308824689e+01 2.12 -5.970872465e-01 7.671933413e+00 1.153244417e+01 2.14 -1.222568374e+00 6.474360036e+00 1.008676736e+01 2.16 -1.799527084e+00 5.358745439e+00 8.744306873e+00 2.18 -2.332335960e+00 4.319771223e+00 7.498250533e+00 2.20 -2.824653044e+00 3.352704547e+00 6.341851574e+00 2.22 -3.279487463e+00 2.453430051e+00 5.268468096e+00 2.24 -3.699387953e+00 1.618350505e+00 4.271647141e+00 2.26 -4.086668016e+00 8.441933073e-01 3.345228038e+00 2.28 -4.443537299e+00 1.278185039e-01 2.483443829e+00 2.30 -4.772084896e+00 -5.339225946e-01 1.680997691e+00 2.32 -5.074185456e+00 -1.144279657e+00 9.331285513e-01 2.34 -5.351441940e+00 -1.706652541e+00 2.356768652e-01 2.36 -5.605224533e+00 -2.224590055e+00 -4.148751027e-01 2.38 -5.836752451e+00 -2.701725442e+00 -1.021436788e+00 2.40 -6.047170086e+00 -3.141649534e+00 -1.586429310e+00 2.42 -6.237584882e+00 -3.547760918e+00 -2.111944024e+00 2.44 -6.409073323e+00 -3.923131374e+00 -2.599886224e+00 2.46 -6.562669630e+00 -4.270415008e+00 -3.052077838e+00 2.48 -6.699348370e+00 -4.591814506e+00 -3.470307768e+00 2.50 -6.820009426e+00 -4.889112893e+00 -3.856339819e+00 2.52 -6.924850030e+00 -5.163757742e+00 -4.211884760e+00 2.54 -7.011908572e+00 -5.416966179e+00 -4.538563332e+00 2.56 -7.081823351e+00 -5.649817615e+00 -4.837885320e+00 2.58 -7.136098606e+00 -5.863320273e+00 -5.111256287e+00 2.60 -7.176150833e+00 -6.058452798e+00 -5.360007907e+00 2.62 -7.203186355e+00 -6.236182036e+00 -5.585434714e+00 2.64 -7.218187053e+00 -6.397465152e+00 -5.788834818e+00 2.66 -7.222176205e+00 -6.543235094e+00 -5.971547816e+00 2.68 -7.216231177e+00 -6.674377864e+00 -6.134989497e+00 2.70 -7.201466431e+00 -6.791713311e+00 -6.280674507e+00 2.72 -7.179047764e+00 -6.895970846e+00 -6.410212306e+00 2.74 -7.149354533e+00 -6.986536861e+00 -6.525262603e+00 2.76 -7.112376680e+00 -7.063198437e+00 -6.627451884e+00 2.78 -7.068061915e+00 -7.126565882e+00 -6.718274700e+00 2.80 -7.016347122e+00 -7.177319703e+00 -6.799004356e+00 2.82 -6.957171449e+00 -7.216515846e+00 -6.868469177e+00 2.84 -6.890478625e+00 -7.245155721e+00 -6.926672523e+00 2.86 -6.816211367e+00 -7.264046190e+00 -6.974834973e+00 2.88 -6.734307954e+00 -7.273867304e+00 -7.014227667e+00 2.90 -6.644692996e+00 -7.275212112e+00 -7.045930354e+00 2.92 -6.547283129e+00 -7.268625345e+00 -7.070606461e+00 2.94 -6.441996231e+00 -7.254739752e+00 -7.088717851e+00 2.96 -6.328771148e+00 -7.233908298e+00 -7.100636216e+00 2.98 -6.207597968e+00 -7.206421262e+00 -7.106690966e+00 3.00 -6.078556354e+00 -7.172350176e+00 -7.107239772e+00 3.02 -5.941859355e+00 -7.131610502e+00 -7.102783005e+00 3.04 -5.797893253e+00 -7.084134169e+00 -7.093410585e+00 3.06 -5.647247152e+00 -7.029863622e+00 -7.079275003e+00 3.08 -5.490723629e+00 -6.968746036e+00 -7.060357461e+00 3.10 -5.329328058e+00 -6.900729738e+00 -7.036645201e+00 3.12 -5.164237412e+00 -6.825781274e+00 -7.008124218e+00 3.14 -4.996748989e+00 -6.743916330e+00 -6.974768044e+00 3.16 -4.828213461e+00 -6.655239931e+00 -6.936538628e+00 3.18 -4.659954594e+00 -6.559977434e+00 -6.893395061e+00 3.20 -4.493187409e+00 -6.458481898e+00 -6.845302383e+00 3.22 -4.328943148e+00 -6.351212494e+00 -6.792239464e+00 3.24 -4.168018365e+00 -6.238697636e+00 -6.734202465e+00 3.26 -4.010951847e+00 -6.121500658e+00 -6.671204861e+00 3.28 -3.858038273e+00 -6.000203435e+00 -6.603274565e+00 3.30 -3.709371104e+00 -5.875406216e+00 -6.530449114e+00 3.32 -3.564908637e+00 -5.747734212e+00 -6.452769795e+00 3.34 -3.424547846e+00 -5.617837539e+00 -6.370275512e+00 3.36 -3.288190628e+00 -5.486378428e+00 -6.282997812e+00 3.38 -3.155786442e+00 -5.354004701e+00 -6.190958558e+00 3.40 -3.027351262e+00 -5.221315736e+00 -6.094171994e+00 3.42 -2.902949380e+00 -5.088828609e+00 -5.992652670e+00 3.44 -2.782672109e+00 -4.956948450e+00 -5.886429683e+00 3.46 -2.666612497e+00 -4.825950776e+00 -5.775564418e+00 3.48 -2.554849065e+00 -4.695973866e+00 -5.660171067e+00 3.50 -2.447438802e+00 -4.567023809e+00 -5.540421161e+00 3.52 -2.344411614e+00 -4.438987494e+00 -5.416538680e+00 3.54 -2.245760908e+00 -4.311653164e+00 -5.288772113e+00 3.56 -2.151431425e+00 -4.184734773e+00 -5.157353802e+00 3.58 -2.061306518e+00 -4.057899294e+00 -5.022459656e+00 3.60 -1.975204261e+00 -3.930795715e+00 -4.884184307e+00 3.62 -1.892882927e+00 -3.803085132e+00 -4.742541051e+00 3.64 -1.814057405e+00 -3.674472389e+00 -4.597486659e+00 3.66 -1.738421581e+00 -3.544737516e+00 -4.448963472e+00 3.68 -1.665671835e+00 -3.413765637e+00 -4.296948391e+00 3.70 -1.595528663e+00 -3.281571830e+00 -4.141500995e+00 3.72 -1.527753410e+00 -3.148318220e+00 -3.982805532e+00 3.74 -1.462159576e+00 -3.014317973e+00 -3.821201993e+00 3.76 -1.398618578e+00 -2.880026745e+00 -3.657205488e+00 3.78 -1.337060318e+00 -2.746022800e+00 -3.491512876e+00 3.80 -1.277469351e+00 -2.612979638e+00 -3.324994595e+00 3.82 -1.219876788e+00 -2.481634601e+00 -3.158671215e+00 3.84 -1.164347393e+00 -2.352757295e+00 -2.993676288e+00 3.86 -1.110969555e+00 -2.227117765e+00 -2.831207243e+00 3.88 -1.059845455e+00 -2.105456993e+00 -2.672470336e+00 3.90 -1.011070516e+00 -1.988454410e+00 -2.518619254e+00 3.92 -9.647235574e-01 -1.876701381e+00 -2.370700352e+00 3.94 -9.208582457e-01 -1.770678071e+00 -2.229605700e+00 3.96 -8.794974495e-01 -1.670737598e+00 -2.096039177e+00 3.98 -8.406306225e-01 -1.577097806e+00 -1.970496648e+00 4.00 -8.042141000e-01 -1.489842260e+00 -1.853262026e+00 4.02 -7.701741214e-01 -1.408929817e+00 -1.744417925e+00 4.04 -7.384113008e-01 -1.334208003e+00 -1.643866090e+00 4.06 -7.088061093e-01 -1.265437305e+00 -1.551354787e+00 4.08 -6.812248996e-01 -1.202304459e+00 -1.466511033e+00 4.10 -6.555256137e-01 -1.144448781e+00 -1.388872873e+00 4.12 -6.315628872e-01 -1.091479908e+00 -1.317919830e+00 4.14 -6.091923451e-01 -1.042994533e+00 -1.253100283e+00 4.16 -5.882740236e-01 -9.985901726e-01 -1.193854903e+00 4.18 -5.686748790e-01 -9.578757909e-01 -1.139635919e+00 4.20 -5.502704898e-01 -9.204795820e-01 -1.089922236e+00 4.22 -5.329460102e-01 -8.860540202e-01 -1.044230622e+00 4.24 -5.165966215e-01 -8.542766035e-01 -1.002123501e+00 4.26 -5.011275625e-01 -8.248559743e-01 -9.632133653e-01 4.28 -4.864531246e-01 -7.975315065e-01 -9.271633022e-01 4.30 -4.724988227e-01 -7.720690580e-01 -8.936843369e-01 4.32 -4.591964931e-01 -7.482601532e-01 -8.625300087e-01 4.34 -4.464865674e-01 -7.259203438e-01 -8.334886993e-01 4.36 -4.343164882e-01 -7.048872191e-01 -8.063751775e-01 4.38 -4.226399923e-01 -6.850184129e-01 -7.810213852e-01 4.40 -4.114164089e-01 -6.661895522e-01 -7.572724772e-01 4.42 -4.006099760e-01 -6.482921513e-01 -7.349868775e-01 4.44 -3.901892523e-01 -6.312317419e-01 -7.140294623e-01 4.46 -3.801262473e-01 -6.149261900e-01 -6.942706285e-01 4.48 -3.703972062e-01 -5.993040580e-01 -6.755929850e-01 4.50 -3.609802059e-01 -5.843031830e-01 -6.578841870e-01 4.52 -3.518561456e-01 -5.698694620e-01 -6.410437071e-01 4.54 -3.430080477e-01 -5.559557324e-01 -6.249816468e-01 4.56 -3.344207590e-01 -5.425207783e-01 -6.096185564e-01 4.58 -3.260806987e-01 -5.295285024e-01 -5.948849180e-01 4.60 -3.179756396e-01 -5.169471989e-01 -5.807203536e-01 4.62 -3.100945063e-01 -5.047488892e-01 -5.670726487e-01 4.64 -3.024272074e-01 -4.929087682e-01 -5.538967781e-01 4.66 -2.949644902e-01 -4.814047326e-01 -5.411539772e-01 4.68 -2.876978060e-01 -4.702169432e-01 -5.288108415e-01 4.70 -2.806191918e-01 -4.593274511e-01 -5.168385328e-01 4.72 -2.737211677e-01 -4.487194104e-01 -5.052120978e-01 4.74 -2.669966397e-01 -4.383787337e-01 -4.939098658e-01 4.76 -2.604388080e-01 -4.282907537e-01 -4.829129293e-01 4.78 -2.540410829e-01 -4.184421481e-01 -4.722047159e-01 4.80 -2.477970030e-01 -4.088201471e-01 -4.617706283e-01 4.82 -2.417001566e-01 -3.994123296e-01 -4.515977295e-01 4.84 -2.357440879e-01 -3.902064282e-01 -4.416744884e-01 4.86 -2.299222103e-01 -3.811901592e-01 -4.319905693e-01 4.88 -2.242277198e-01 -3.723510464e-01 -4.225366489e-01 4.90 -2.186534938e-01 -3.636762736e-01 -4.133042649e-01 4.92 -2.131919877e-01 -3.551525454e-01 -4.042856928e-01 4.94 -2.078351184e-01 -3.467659857e-01 -3.954738402e-01 4.96 -2.025741390e-01 -3.385020633e-01 -3.868621553e-01 4.98 -1.973995073e-01 -3.303455836e-01 -3.784445539e-01 5.00 -1.923007382e-01 -3.222807455e-01 -3.702153563e-01 5.02 -1.872662624e-01 -3.142913167e-01 -3.621692326e-01 5.04 -1.822832649e-01 -3.063609389e-01 -3.543011563e-01 5.06 -1.773375515e-01 -2.984736006e-01 -3.466063663e-01 5.08 -1.724134063e-01 -2.906143174e-01 -3.390803322e-01 5.10 -1.674935028e-01 -2.827699999e-01 -3.317187239e-01 5.12 -1.625588502e-01 -2.749305666e-01 -3.245173867e-01 5.14 -1.575888292e-01 -2.670901516e-01 -3.174723172e-01 5.16 -1.525613462e-01 -2.592484453e-01 -3.105796423e-01 5.18 -1.474531354e-01 -2.514118381e-01 -3.038355995e-01 5.20 -1.422402931e-01 -2.435943578e-01 -2.972365190e-01 5.22 -1.368990562e-01 -2.358179505e-01 -2.907788052e-01 5.24 -1.314069003e-01 -2.281106584e-01 -2.844589198e-01 5.26 -1.257440018e-01 -2.205069227e-01 -2.782733636e-01 5.28 -1.198936179e-01 -2.130475229e-01 -2.722186586e-01 5.30 -1.138452197e-01 -2.057744888e-01 -2.662913284e-01 5.32 -1.075989976e-01 -1.987278346e-01 -2.604878777e-01 5.34 -1.011662235e-01 -1.919425409e-01 -2.548047697e-01 5.36 -9.457103293e-02 -1.854460310e-01 -2.492384016e-01 5.38 -8.785146831e-02 -1.792566972e-01 -2.437850808e-01 5.40 -8.105948186e-02 -1.733833241e-01 -2.384409898e-01 5.42 -7.425936614e-02 -1.678255881e-01 -2.332021484e-01 5.44 -6.752488381e-02 -1.625751867e-01 -2.280643946e-01 5.46 -6.093490400e-02 -1.576174722e-01 -2.230230558e-01 5.48 -5.456824101e-02 -1.529331802e-01 -2.180739320e-01 5.50 -4.849832849e-02 -1.485000988e-01 -2.132117119e-01 5.52 -4.278828575e-02 -1.442944942e-01 -2.084309524e-01 5.54 -3.748732617e-02 -1.402922228e-01 -2.037257444e-01 5.56 -3.262861322e-02 -1.364695433e-01 -1.990896447e-01 5.58 -2.822882429e-02 -1.328036138e-01 -1.945155981e-01 5.60 -2.428928219e-02 -1.292727731e-01 -1.899958552e-01 5.62 -2.079802196e-02 -1.258566164e-01 -1.855218933e-01 5.64 -1.773270004e-02 -1.225359615e-01 -1.810843338e-01 5.66 -1.506350641e-02 -1.192927059e-01 -1.766728591e-01 5.68 -1.275605642e-02 -1.161096627e-01 -1.722761478e-01 5.70 -1.077383040e-02 -1.129703636e-01 -1.678818255e-01 5.72 -9.080127971e-03 -1.098588824e-01 -1.634764383e-01 5.74 -7.639533405e-03 -1.067596785e-01 -1.590454701e-01 5.76 -6.418875997e-03 -1.036575022e-01 -1.545734220e-01 5.78 -5.387818992e-03 -1.005373536e-01 -1.500439649e-01 5.80 -4.519135182e-03 -9.738452940e-02 -1.454401888e-01 5.82 -3.788738585e-03 -9.418476513e-02 -1.407449824e-01 5.84 -3.175597063e-03 -9.092449433e-02 -1.359415568e-01 5.86 -2.661502915e-03 -8.759123422e-02 -1.310141460e-01 5.88 -2.230838113e-03 -8.417409718e-02 -1.259488725e-01 5.90 -1.870275708e-03 -8.066377075e-02 -1.207338040e-01 5.92 -1.568513950e-03 -7.705358398e-02 -1.153606218e-01 5.94 -1.316002339e-03 -7.334176897e-02 -1.098280744e-01 5.96 -1.104698992e-03 -6.953121422e-02 -1.041416555e-01 5.98 -9.278518101e-04 -6.563018509e-02 -9.831472662e-02 6.00 -7.797994172e-04 -6.165287168e-02 -9.236937245e-02