# 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 = NbTa3 # 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 4.628424050e+02 nan nan 1.14 4.273389358e+02 nan nan 1.16 3.946653654e+02 nan nan 1.18 3.645831458e+02 nan nan 1.20 3.368728173e+02 nan nan 1.22 3.113291891e+02 nan nan 1.24 2.877609316e+02 nan nan 1.26 2.659921696e+02 4.012732675e+02 nan 1.28 2.458635299e+02 3.730617823e+02 4.250994115e+02 1.30 2.272318907e+02 3.469020580e+02 3.959991998e+02 1.32 2.099694493e+02 3.226332122e+02 3.689610452e+02 1.34 1.939627593e+02 3.001045213e+02 3.438166366e+02 1.36 1.791117161e+02 2.791750182e+02 3.204122899e+02 1.38 1.653281185e+02 2.597140471e+02 2.986092063e+02 1.40 1.525336966e+02 2.416015009e+02 2.782833694e+02 1.42 1.406578410e+02 2.247275716e+02 2.593247375e+02 1.44 1.296353550e+02 2.089925168e+02 2.416356613e+02 1.46 1.194045679e+02 1.943066189e+02 2.251285268e+02 1.48 1.099061967e+02 1.805900613e+02 2.097229035e+02 1.50 1.010832119e+02 1.677723147e+02 1.953429968e+02 1.52 9.288147556e+01 1.557909022e+02 1.819162920e+02 1.54 8.525061151e+01 1.445897632e+02 1.693735818e+02 1.56 7.814463166e+01 1.341176931e+02 1.576497462e+02 1.58 7.152216218e+01 1.243272428e+02 1.466844484e+02 1.60 6.534634165e+01 1.151741861e+02 1.364223136e+02 1.62 5.959233475e+01 1.066173514e+02 1.268126561e+02 1.64 5.425056989e+01 9.861851604e+01 1.178090485e+02 1.66 4.929613758e+01 9.114213952e+01 1.093689690e+02 1.68 4.470425434e+01 8.415491473e+01 1.014535942e+02 1.70 4.045179457e+01 7.762524958e+01 9.402765676e+01 1.72 3.651674081e+01 7.152284338e+01 8.705922911e+01 1.74 3.287791370e+01 6.581847084e+01 8.051935923e+01 1.76 2.951495561e+01 6.048544115e+01 7.438160121e+01 1.78 2.640845291e+01 5.551177611e+01 6.862156249e+01 1.80 2.354007452e+01 5.087711452e+01 6.321675667e+01 1.82 2.089265136e+01 4.655693068e+01 5.815686459e+01 1.84 1.845018621e+01 4.252895012e+01 5.343292625e+01 1.86 1.619781230e+01 3.877315228e+01 4.902465124e+01 1.88 1.412172518e+01 3.527165874e+01 4.491285088e+01 1.90 1.220910972e+01 3.200851220e+01 4.107936777e+01 1.92 1.044806996e+01 2.896936931e+01 3.750679448e+01 1.94 8.827574234e+00 2.614113235e+01 3.417829148e+01 1.96 7.337405945e+00 2.351156490e+01 3.107754413e+01 1.98 5.968106775e+00 2.106893422e+01 2.818884990e+01 2.00 4.710888980e+00 1.880173140e+01 2.549728573e+01 2.02 3.557512994e+00 1.669851722e+01 2.298889111e+01 2.04 2.500153625e+00 1.474792798e+01 2.065081102e+01 2.06 1.531295544e+00 1.293882687e+01 1.847136475e+01 2.08 6.436970044e-01 1.126054312e+01 1.644003594e+01 2.10 -1.695733651e-01 9.703109566e+00 1.454739442e+01 2.12 -9.150516866e-01 8.257427572e+00 1.278496191e+01 2.14 -1.598789710e+00 6.915327621e+00 1.114503215e+01 2.16 -2.226293603e+00 5.669539942e+00 9.620461952e+00 2.18 -2.802502294e+00 4.513606223e+00 8.204455410e+00 2.20 -3.331802083e+00 3.441763090e+00 6.890373379e+00 2.22 -3.818066557e+00 2.448817090e+00 5.671610386e+00 2.24 -4.264710278e+00 1.530021265e+00 4.541571277e+00 2.26 -4.674747199e+00 6.809535541e-01 3.493750756e+00 2.28 -5.050847020e+00 -1.025993568e-01 2.521884505e+00 2.30 -5.395385981e+00 -8.247470303e-01 1.620115970e+00 2.32 -5.710492667e+00 -1.489575919e+00 7.831222754e-01 2.34 -5.998087866e+00 -2.101192023e+00 6.167014490e-03 2.36 -6.259920048e+00 -2.663711061e+00 -7.149184182e-01 2.38 -6.497593907e+00 -3.181196119e+00 -1.383802419e+00 2.40 -6.712592924e+00 -3.657556811e+00 -2.003741497e+00 2.42 -6.906295050e+00 -4.096437985e+00 -2.577665296e+00 2.44 -7.079982650e+00 -4.501127131e+00 -3.108245499e+00 2.46 -7.234848746e+00 -4.874503662e+00 -3.597946091e+00 2.48 -7.372000204e+00 -5.219035235e+00 -4.049057618e+00 2.50 -7.492460686e+00 -5.536813402e+00 -4.463719829e+00 2.52 -7.597177150e+00 -5.829611721e+00 -4.843938325e+00 2.54 -7.687030494e+00 -6.098951398e+00 -5.191600076e+00 2.56 -7.760259712e+00 -6.346160899e+00 -5.508490281e+00 2.58 -7.817053142e+00 -6.572424528e+00 -5.796312470e+00 2.60 -7.859132729e+00 -6.778817846e+00 -6.056712961e+00 2.62 -7.888013648e+00 -6.966332416e+00 -6.291308179e+00 2.64 -7.904936592e+00 -7.135891375e+00 -6.501711780e+00 2.66 -7.910735720e+00 -7.288360143e+00 -6.689557722e+00 2.68 -7.906127038e+00 -7.424553752e+00 -6.856514129e+00 2.70 -7.891769877e+00 -7.545243087e+00 -7.004282668e+00 2.72 -7.868281301e+00 -7.651160475e+00 -7.134580876e+00 2.74 -7.836324412e+00 -7.743005735e+00 -7.249108704e+00 2.76 -7.795803466e+00 -7.821447524e+00 -7.349504081e+00 2.78 -7.746546258e+00 -7.885740499e+00 -7.437295821e+00 2.80 -7.688427662e+00 -7.935023359e+00 -7.513863338e+00 2.82 -7.621352478e+00 -7.970738426e+00 -7.580409675e+00 2.84 -7.545241565e+00 -7.994252011e+00 -7.637202518e+00 2.86 -7.460021969e+00 -8.006800018e+00 -7.682604063e+00 2.88 -7.365620797e+00 -8.009349890e+00 -7.718118216e+00 2.90 -7.261963421e+00 -8.002641432e+00 -7.745241481e+00 2.92 -7.148976341e+00 -7.987357566e+00 -7.765160859e+00 2.94 -7.026595310e+00 -7.964128026e+00 -7.778673469e+00 2.96 -6.894779657e+00 -7.933579144e+00 -7.786241867e+00 2.98 -6.753533293e+00 -7.896353157e+00 -7.788230038e+00 3.00 -6.602931893e+00 -7.852378501e+00 -7.784933717e+00 3.02 -6.443156271e+00 -7.801486254e+00 -7.776612981e+00 3.04 -6.274526958e+00 -7.743513473e+00 -7.763648031e+00 3.06 -6.097537360e+00 -7.678294725e+00 -7.745817751e+00 3.08 -5.912877143e+00 -7.605658481e+00 -7.722789286e+00 3.10 -5.721439256e+00 -7.525428924e+00 -7.694289418e+00 3.12 -5.524304878e+00 -7.437433516e+00 -7.660095748e+00 3.14 -5.322701736e+00 -7.341516357e+00 -7.620031037e+00 3.16 -5.117940115e+00 -7.237557584e+00 -7.573959859e+00 3.18 -4.911331697e+00 -7.125497014e+00 -7.521786885e+00 3.20 -4.704106751e+00 -7.005362164e+00 -7.463455999e+00 3.22 -4.497340466e+00 -6.877296158e+00 -7.398949580e+00 3.24 -4.291905508e+00 -6.741584791e+00 -7.328287355e+00 3.26 -4.088453895e+00 -6.598675673e+00 -7.251524206e+00 3.28 -3.887434524e+00 -6.449187886e+00 -7.168746466e+00 3.30 -3.689137477e+00 -6.293905690e+00 -7.080066785e+00 3.32 -3.493758914e+00 -6.133755955e+00 -6.985617538e+00 3.34 -3.301472058e+00 -5.969768010e+00 -6.885542690e+00 3.36 -3.112494905e+00 -5.803018988e+00 -6.779988705e+00 3.38 -2.927141278e+00 -5.634571947e+00 -6.669094939e+00 3.40 -2.745850627e+00 -5.465411359e+00 -6.552983923e+00 3.42 -2.569190561e+00 -5.296387910e+00 -6.431752058e+00 3.44 -2.397832656e+00 -5.128174154e+00 -6.305461293e+00 3.46 -2.232507867e+00 -4.961240266e+00 -6.174132284e+00 3.48 -2.073945460e+00 -4.795845707e+00 -6.037739605e+00 3.50 -1.922809333e+00 -4.632049707e+00 -5.896209397e+00 3.52 -1.779639133e+00 -4.469733325e+00 -5.749419981e+00 3.54 -1.644804132e+00 -4.308631929e+00 -5.597206076e+00 3.56 -1.518479198e+00 -4.148372302e+00 -5.439367063e+00 3.58 -1.400637710e+00 -3.988512383e+00 -5.275679994e+00 3.60 -1.291067733e+00 -3.828581208e+00 -5.105917538e+00 3.62 -1.189399804e+00 -3.668117476e+00 -4.929871286e+00 3.64 -1.095146288e+00 -3.506707469e+00 -4.747380827e+00 3.66 -1.007744133e+00 -3.344020492e+00 -4.558367847e+00 3.68 -9.265962659e-01 -3.179842178e+00 -4.362873380e+00 3.70 -8.511096878e-01 -3.014104232e+00 -4.161097391e+00 3.72 -7.807261376e-01 -2.846910821e+00 -3.953438099e+00 3.74 -7.149451395e-01 -2.678556426e+00 -3.740524843e+00 3.76 -6.533389472e-01 -2.509535353e+00 -3.523241663e+00 3.78 -5.955590118e-01 -2.340539717e+00 -3.302737360e+00 3.80 -5.413361814e-01 -2.172443951e+00 -3.080416390e+00 3.82 -4.904736688e-01 -2.006274007e+00 -2.857907665e+00 3.84 -4.428319001e-01 -1.843163774e+00 -2.637012040e+00 3.86 -3.983225689e-01 -1.684300323e+00 -2.419630612e+00 3.88 -3.568924598e-01 -1.530862858e+00 -2.207679155e+00 3.90 -3.185007794e-01 -1.383960539e+00 -2.002996765e+00 3.92 -2.831061297e-01 -1.244574805e+00 -1.807256744e+00 3.94 -2.506562706e-01 -1.113513439e+00 -1.621891789e+00 3.96 -2.210804621e-01 -9.913789658e-01 -1.448038294e+00 3.98 -1.942850858e-01 -8.785521789e-01 -1.286502758e+00 4.00 -1.701527341e-01 -7.751925138e-01 -1.137753680e+00 4.02 -1.485443493e-01 -6.812533204e-01 -1.001937258e+00 4.04 -1.293026323e-01 -5.965067753e-01 -8.789094186e-01 4.06 -1.122441514e-01 -5.205752125e-01 -7.682796303e-01 4.08 -9.719319642e-02 -4.529666524e-01 -6.694628122e-01 4.10 -8.397885148e-02 -3.931093773e-01 -5.817314679e-01 4.12 -7.242729595e-02 -3.403836661e-01 -5.042646484e-01 4.14 -6.236750936e-02 -2.941494279e-01 -4.361914007e-01 4.16 -5.363557073e-02 -2.537686741e-01 -3.766270540e-01 4.18 -4.607755037e-02 -2.186226405e-01 -3.247018728e-01 4.20 -3.955133198e-02 -1.881247108e-01 -2.795823266e-01 4.22 -3.392743917e-02 -1.617283568e-01 -2.404849864e-01 4.24 -2.908927180e-02 -1.389138895e-01 -2.066857163e-01 4.26 -2.493284005e-02 -1.192299706e-01 -1.775247258e-01 4.28 -2.136609475e-02 -1.022837136e-01 -1.524032610e-01 4.30 -1.830808559e-02 -8.771853182e-02 -1.307710280e-01 4.32 -1.568804937e-02 -7.521567559e-02 -1.121727501e-01 4.34 -1.344440593e-02 -6.449323249e-02 -9.620542679e-02 4.36 -1.152374658e-02 -5.530381849e-02 -8.251063514e-02 4.38 -9.879923662e-03 -4.743181780e-02 -7.077307164e-02 4.40 -8.473176005e-03 -4.069028478e-02 -6.071759149e-02 4.42 -7.269302534e-03 -3.491763222e-02 -5.210530052e-02 4.44 -6.238938882e-03 -2.997463047e-02 -4.472971228e-02 4.46 -5.356929231e-03 -2.574167879e-02 -3.841306666e-02 4.48 -4.601733844e-03 -2.211615332e-02 -3.300260791e-02 4.50 -3.954923354e-03 -1.901010350e-02 -2.836728621e-02 4.52 -3.400751474e-03 -1.634828730e-02 -2.439491110e-02 4.54 -2.925768485e-03 -1.406637338e-02 -2.098951735e-02 4.56 -2.518485088e-03 -1.210935782e-02 -1.806902950e-02 4.58 -2.169092031e-03 -1.043025052e-02 -1.556331783e-02 4.60 -1.869219605e-03 -8.988934137e-03 -1.341250382e-02 4.62 -1.611720105e-03 -7.751133427e-03 -1.156542643e-02 4.64 -1.390490205e-03 -6.687567772e-03 -9.978379143e-03 4.66 -1.200320793e-03 -5.773239936e-03 -8.614049739e-03 4.68 -1.036762441e-03 -4.986791270e-03 -7.440557829e-03 4.70 -8.960125536e-04 -4.309963069e-03 -6.430650948e-03 4.72 -7.748223420e-04 -3.727152622e-03 -5.561042046e-03 4.74 -6.704149606e-04 -3.225021665e-03 -4.811823594e-03 4.76 -5.804144326e-04 -2.792154913e-03 -4.165959650e-03 4.78 -5.027878421e-04 -2.418783500e-03 -3.608871567e-03 4.80 -4.357956135e-04 -2.096547768e-03 -3.128084154e-03 4.82 -3.779474779e-04 -1.818284638e-03 -2.712908206e-03 4.84 -3.279660642e-04 -1.577853847e-03 -2.354181048e-03 4.86 -2.847567898e-04 -1.369993235e-03 -2.044050563e-03 4.88 -2.473806183e-04 -1.190188110e-03 -1.775780120e-03 4.90 -2.150313368e-04 -1.034561881e-03 -1.543585354e-03 4.92 -1.870167987e-04 -8.997862495e-04 -1.342500099e-03 4.94 -1.627424304e-04 -7.830020157e-04 -1.168258209e-03 4.96 -1.416969048e-04 -6.817500046e-04 -1.017190443e-03 4.98 -1.234403554e-04 -5.939146792e-04 -8.861403267e-04 5.00 -1.075943938e-04 -5.176760765e-04 -7.723924249e-04 5.02 -9.383305961e-05 -4.514663676e-04 -6.736075135e-04 5.04 -8.187543448e-05 -3.939342253e-04 -5.877693997e-04 5.06 -7.147942407e-05 -3.439151259e-04 -5.131406213e-04 5.08 -6.243618772e-05 -3.004044344e-04 -4.482222734e-04 5.10 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-3.151194189e-06 -4.703076914e-06 5.82 -5.818102204e-07 -2.798086975e-06 -4.176115207e-06 5.84 -5.168191365e-07 -2.485476208e-06 -3.709584401e-06 5.86 -4.592583311e-07 -2.208610101e-06 -3.296394065e-06 5.88 -4.082587723e-07 -1.963307591e-06 -2.930305338e-06 5.90 -3.630551428e-07 -1.745886667e-06 -2.605823978e-06 5.92 -3.229734763e-07 -1.553104792e-06 -2.318111490e-06 5.94 -2.874201371e-07 -1.382106045e-06 -2.062906261e-06 5.96 -2.558717261e-07 -1.230372378e-06 -1.836450818e-06 5.98 -2.278666474e-07 -1.095683050e-06 -1.635431307e-06 6.00 -2.029978585e-07 -9.760799041e-07 -1.456925693e-06