# 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 = HfTa3 # 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 4.936661522e+02 nan nan 1.14 4.560219278e+02 nan nan 1.16 4.213648724e+02 nan nan 1.18 3.894315921e+02 nan nan 1.20 3.599861759e+02 nan nan 1.22 3.328171603e+02 nan nan 1.24 3.077328005e+02 nan nan 1.26 2.845574200e+02 4.282289026e+02 nan 1.28 2.631293637e+02 3.982461860e+02 4.527860256e+02 1.30 2.433020561e+02 3.704388814e+02 4.218990008e+02 1.32 2.249464186e+02 3.446323524e+02 3.931996212e+02 1.34 2.079487472e+02 3.206672041e+02 3.665090953e+02 1.36 1.922044993e+02 2.983983832e+02 3.416690916e+02 1.38 1.776163997e+02 2.776932561e+02 3.185410228e+02 1.40 1.640956841e+02 2.584311259e+02 2.970015471e+02 1.42 1.515608258e+02 2.405023594e+02 2.769359577e+02 1.44 1.399352641e+02 2.238064015e+02 2.582348672e+02 1.46 1.291463910e+02 2.082502817e+02 2.407951335e+02 1.48 1.191259067e+02 1.937476414e+02 2.245204590e+02 1.50 1.098110922e+02 1.802175903e+02 2.093225222e+02 1.52 1.011458619e+02 1.675843952e+02 1.951215900e+02 1.54 9.308143378e+01 1.557791091e+02 1.818460537e+02 1.56 8.557546618e+01 1.447411029e+02 1.694311716e+02 1.58 7.858997789e+01 1.344172263e+02 1.578177036e+02 1.60 7.209633325e+01 1.247595991e+02 1.469513565e+02 1.62 6.607061442e+01 1.157248787e+02 1.367822635e+02 1.64 6.047998913e+01 1.072735999e+02 1.272640136e+02 1.66 5.529356614e+01 9.936951126e+01 1.183528810e+02 1.68 5.048240723e+01 9.197895781e+01 1.100075143e+02 1.70 4.601939119e+01 8.507036518e+01 1.021891121e+02 1.72 4.187932329e+01 7.861382311e+01 9.486136867e+01 1.74 3.803906670e+01 7.258536317e+01 8.799055389e+01 1.76 3.447745978e+01 6.696481170e+01 8.154569806e+01 1.78 3.117527137e+01 6.172528466e+01 7.549968735e+01 1.80 2.811474673e+01 5.683992860e+01 6.983784886e+01 1.82 2.527947550e+01 5.228366449e+01 6.454035809e+01 1.84 2.265412212e+01 4.803373020e+01 5.958519546e+01 1.86 2.022438763e+01 4.406970957e+01 5.495201277e+01 1.88 1.797691225e+01 4.037345872e+01 5.062148672e+01 1.90 1.589923335e+01 3.692860055e+01 4.657507549e+01 1.92 1.397963781e+01 3.371984717e+01 4.279499733e+01 1.94 1.220705875e+01 3.073242667e+01 3.926436300e+01 1.96 1.057092099e+01 2.795182866e+01 3.596722392e+01 1.98 9.061103663e+00 2.536386992e+01 3.288861239e+01 2.00 7.667932774e+00 2.295474065e+01 3.001442294e+01 2.02 6.382392847e+00 2.071112928e+01 2.733136756e+01 2.04 5.196127757e+00 1.862041821e+01 2.482697074e+01 2.06 4.101346693e+00 1.667094883e+01 2.248951269e+01 2.08 3.090674560e+00 1.485223381e+01 2.030801769e+01 2.10 2.157092499e+00 1.315499451e+01 1.827230432e+01 2.12 1.294017593e+00 1.157110161e+01 1.637306620e+01 2.14 4.953659560e-01 1.009331359e+01 1.460189653e+01 2.16 -2.442016986e-01 8.715219556e+00 1.295110022e+01 2.18 -9.292998566e-01 7.430943387e+00 1.141354261e+01 2.20 -1.563850477e+00 6.235039876e+00 9.982237463e+00 2.22 -2.151241894e+00 5.122420541e+00 8.650087859e+00 2.24 -2.694488020e+00 4.088320759e+00 7.409873028e+00 2.26 -3.196361878e+00 3.128211181e+00 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-5.051683445e+00 2.64 -7.501734530e+00 -6.160392034e+00 -5.326347275e+00 2.66 -7.539206304e+00 -6.363614647e+00 -5.576946717e+00 2.68 -7.563946721e+00 -6.549348147e+00 -5.805132636e+00 2.70 -7.576705818e+00 -6.718221784e+00 -6.012577497e+00 2.72 -7.578189995e+00 -6.870861944e+00 -6.200941054e+00 2.74 -7.569352187e+00 -7.007937155e+00 -6.371819571e+00 2.76 -7.550892258e+00 -7.130261697e+00 -6.526727859e+00 2.78 -7.523373571e+00 -7.238448555e+00 -6.667029631e+00 2.80 -7.486782847e+00 -7.331367283e+00 -6.793945464e+00 2.82 -7.441131469e+00 -7.408478596e+00 -6.908542688e+00 2.84 -7.386534704e+00 -7.471098886e+00 -7.011747363e+00 2.86 -7.323142729e+00 -7.520745041e+00 -7.103728886e+00 2.88 -7.251362614e+00 -7.558779482e+00 -7.182105813e+00 2.90 -7.171395916e+00 -7.586265611e+00 -7.247866379e+00 2.92 -7.083477754e+00 -7.604002200e+00 -7.302642373e+00 2.94 -6.987761424e+00 -7.612662336e+00 -7.348052626e+00 2.96 -6.884317645e+00 -7.612848342e+00 -7.385303357e+00 2.98 -6.773167114e+00 -7.605167871e+00 -7.415245349e+00 3.00 -6.654333829e+00 -7.590509261e+00 -7.438503531e+00 3.02 -6.527906722e+00 -7.569222234e+00 -7.455555122e+00 3.04 -6.394096816e+00 -7.541314685e+00 -7.466727587e+00 3.06 -6.253284618e+00 -7.506640130e+00 -7.472352710e+00 3.08 -6.106050886e+00 -7.465153855e+00 -7.472943387e+00 3.10 -5.953186732e+00 -7.416675608e+00 -7.468239770e+00 3.12 -5.795679940e+00 -7.361074463e+00 -7.457879326e+00 3.14 -5.634675136e+00 -7.298224802e+00 -7.441586835e+00 3.16 -5.471412687e+00 -7.228017852e+00 -7.419167024e+00 3.18 -5.307151712e+00 -7.150378035e+00 -7.390542610e+00 3.20 -5.143091316e+00 -7.065284370e+00 -7.355674602e+00 3.22 -4.980298948e+00 -6.972793753e+00 -7.314600966e+00 3.24 -4.819660345e+00 -6.873064519e+00 -7.267418269e+00 3.26 -4.661851411e+00 -6.766374366e+00 -7.214277238e+00 3.28 -4.507336863e+00 -6.653130578e+00 -7.155375024e+00 3.30 -4.356387556e+00 -6.533868615e+00 -7.090941608e+00 3.32 -4.209113486e+00 -6.409241244e+00 -7.021221032e+00 3.34 -4.065505348e+00 -6.279988415e+00 -6.946450976e+00 3.36 -3.925487578e+00 -6.146965569e+00 -6.866845393e+00 3.38 -3.788857525e+00 -6.011039658e+00 -6.782583177e+00 3.40 -3.655678314e+00 -5.873115854e+00 -6.693803032e+00 3.42 -3.525781155e+00 -5.734084585e+00 -6.600602707e+00 3.44 -3.399132034e+00 -5.594771769e+00 -6.503042838e+00 3.46 -3.275735837e+00 -5.455885017e+00 -6.401089903e+00 3.48 -3.155622482e+00 -5.317962703e+00 -6.294833548e+00 3.50 -3.038828973e+00 -5.181341391e+00 -6.184158189e+00 3.52 -2.925381491e+00 -5.046147185e+00 -6.068971148e+00 3.54 -2.815282489e+00 -4.912313641e+00 -5.949144116e+00 3.56 -2.708507064e+00 -4.779618783e+00 -5.824517280e+00 3.58 -2.605005329e+00 -4.647732427e+00 -5.694907021e+00 3.60 -2.504711764e+00 -4.516265216e+00 -5.560118120e+00 3.62 -2.407553856e+00 -4.384813408e+00 -5.419961570e+00 3.64 -2.313458893e+00 -4.252997904e+00 -5.274279049e+00 3.66 -2.222356309e+00 -4.120496330e+00 -5.122974208e+00 3.68 -2.134177045e+00 -3.987069437e+00 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-2.690355452e-01 5.82 -8.884854606e-02 -1.925790330e-01 -2.637769871e-01 5.84 -8.205537862e-02 -1.870665227e-01 -2.586032294e-01 5.86 -7.536710669e-02 -1.818134118e-01 -2.535103565e-01 5.88 -6.884135946e-02 -1.768087786e-01 -2.484941934e-01 5.90 -6.253396856e-02 -1.720385647e-01 -2.435502760e-01 5.92 -5.649614537e-02 -1.674864642e-01 -2.386738058e-01 5.94 -5.077211649e-02 -1.631347354e-01 -2.338596093e-01 5.96 -4.539725169e-02 -1.589648857e-01 -2.291021010e-01 5.98 -4.039699049e-02 -1.549582029e-01 -2.243952392e-01 6.00 -3.578652479e-02 -1.510961540e-01 -2.197324805e-01