# 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 = TaTi3 # 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 2.537195567e+02 nan nan 1.14 2.344137824e+02 nan nan 1.16 2.166208991e+02 nan nan 1.18 2.002029171e+02 nan nan 1.20 1.850414630e+02 nan nan 1.22 1.710395948e+02 nan nan 1.24 1.581076763e+02 nan nan 1.26 1.461547121e+02 2.202211177e+02 nan 1.28 1.350938892e+02 2.048295189e+02 2.329912830e+02 1.30 1.248531154e+02 1.905268746e+02 2.171128376e+02 1.32 1.153715792e+02 1.772245964e+02 2.023529336e+02 1.34 1.065894840e+02 1.648515576e+02 1.886237073e+02 1.36 9.844910700e+01 1.533490243e+02 1.758474044e+02 1.38 9.089854493e+01 1.426591430e+02 1.639547215e+02 1.40 8.389150775e+01 1.327196193e+02 1.528803462e+02 1.42 7.738815045e+01 1.234684709e+02 1.425597492e+02 1.44 7.135381168e+01 1.148505620e+02 1.329308237e+02 1.46 6.575484103e+01 1.068187802e+02 1.239364260e+02 1.48 6.055989394e+01 9.932886806e+01 1.155249072e+02 1.50 5.573870211e+01 9.233580872e+01 1.076507036e+02 1.52 5.126181859e+01 8.579753612e+01 1.002756797e+02 1.54 4.710264962e+01 7.967903504e+01 9.336877163e+01 1.56 4.323620080e+01 7.395197558e+01 8.690259520e+01 1.58 3.963937980e+01 6.859218377e+01 8.085010231e+01 1.60 3.629371070e+01 6.357716308e+01 7.518440842e+01 1.62 3.318498573e+01 5.888814978e+01 6.988145814e+01 1.64 3.029971985e+01 5.450494078e+01 6.492126476e+01 1.66 2.762193825e+01 5.040778259e+01 6.028710415e+01 1.68 2.513301984e+01 4.657841682e+01 5.596225170e+01 1.70 2.281470097e+01 4.300046120e+01 5.192290584e+01 1.72 2.065224182e+01 3.965966108e+01 4.814310788e+01 1.74 1.863494731e+01 3.654330769e+01 4.459980820e+01 1.76 1.675449673e+01 3.363804459e+01 4.127419739e+01 1.78 1.500306761e+01 3.092829883e+01 3.815090544e+01 1.80 1.337249833e+01 2.839720744e+01 3.521730847e+01 1.82 1.185457508e+01 2.602935685e+01 3.246312242e+01 1.84 1.044185945e+01 2.381266695e+01 2.987936841e+01 1.86 9.128235995e+00 2.173790752e+01 2.745740894e+01 1.88 7.908752496e+00 1.979713344e+01 2.518877946e+01 1.90 6.779068852e+00 1.798282652e+01 2.306523985e+01 1.92 5.734939267e+00 1.628794001e+01 2.107842526e+01 1.94 4.771806933e+00 1.470601337e+01 1.921960211e+01 1.96 3.884439994e+00 1.323097827e+01 1.748021261e+01 1.98 3.066757154e+00 1.185679984e+01 1.585271685e+01 2.00 2.312188184e+00 1.057711691e+01 1.433068300e+01 2.02 1.614508927e+00 9.385006657e+00 1.290802441e+01 2.04 9.685917920e-01 8.273120605e+00 1.157831835e+01 2.06 3.706330196e-01 7.234380668e+00 1.033494856e+01 2.08 -1.820452022e-01 6.262880637e+00 9.171872717e+00 2.10 -6.913999294e-01 5.354244665e+00 8.084145382e+00 2.12 -1.159161157e+00 4.505146959e+00 7.067757788e+00 2.14 -1.587256134e+00 3.712432875e+00 6.119111020e+00 2.16 -1.978043935e+00 2.972548592e+00 5.234599677e+00 2.18 -2.334288495e+00 2.281633896e+00 4.410545967e+00 2.20 -2.659000555e+00 1.636101236e+00 3.643335422e+00 2.22 -2.955321574e+00 1.033135063e+00 2.929569620e+00 2.24 -3.226461903e+00 4.707551491e-01 2.266047985e+00 2.26 -3.475554983e+00 -5.246221687e-02 1.649549352e+00 2.28 -3.705392091e+00 -5.377276206e-01 1.076532611e+00 2.30 -3.918188075e+00 -9.863056155e-01 5.429621888e-01 2.32 -4.115502453e+00 -1.399735748e+00 4.452206146e-02 2.34 -4.298338013e+00 -1.780008070e+00 -4.227736406e-01 2.36 -4.467335470e+00 -2.129653306e+00 -8.619470912e-01 2.38 -4.622962019e+00 -2.451664068e+00 -1.274831239e+00 2.40 -4.765638278e+00 -2.749233813e+00 -1.662344745e+00 2.42 -4.895784572e+00 -3.025433269e+00 -2.024979325e+00 2.44 -5.013162202e+00 -3.282923991e+00 -2.363217648e+00 2.46 -5.118077012e+00 -3.523753483e+00 -2.677773885e+00 2.48 -5.211213893e+00 -3.749266286e+00 -2.969651440e+00 2.50 -5.291708429e+00 -3.960178120e+00 -3.240080023e+00 2.52 -5.359633513e+00 -4.156789539e+00 -3.490364123e+00 2.54 -5.415726524e+00 -4.339237935e+00 -3.721720889e+00 2.56 -5.460688150e+00 -4.507693536e+00 -3.935177022e+00 2.58 -5.495266792e+00 -4.662468774e+00 -4.131551635e+00 2.60 -5.520228775e+00 -4.804063332e+00 -4.311509468e+00 2.62 -5.536438035e+00 -4.933151791e+00 -4.475628974e+00 2.64 -5.544924909e+00 -5.050499900e+00 -4.624490481e+00 2.66 -5.546578184e+00 -5.156370533e+00 -4.758763730e+00 2.68 -5.542533439e+00 -5.251607474e+00 -4.879301819e+00 2.70 -5.533850512e+00 -5.337073875e+00 -4.987217350e+00 2.72 -5.520992675e+00 -5.412972859e+00 -5.083894210e+00 2.74 -5.504369395e+00 -5.479027735e+00 -5.170887859e+00 2.76 -5.484300733e+00 -5.535737295e+00 -5.248954796e+00 2.78 -5.460981387e+00 -5.583716065e+00 -5.318996097e+00 2.80 -5.434476681e+00 -5.623509628e+00 -5.380965583e+00 2.82 -5.404745530e+00 -5.655595389e+00 -5.435519765e+00 2.84 -5.371687243e+00 -5.680373754e+00 -5.483339988e+00 2.86 -5.335179426e+00 -5.698189271e+00 -5.524748607e+00 2.88 -5.295116121e+00 -5.709401618e+00 -5.559899881e+00 2.90 -5.251416578e+00 -5.714300806e+00 -5.588846057e+00 2.92 -5.204034094e+00 -5.713184770e+00 -5.611597982e+00 2.94 -5.152955677e+00 -5.706339086e+00 -5.628219741e+00 2.96 -5.098204700e+00 -5.693962582e+00 -5.638876564e+00 2.98 -5.039848330e+00 -5.675978018e+00 -5.643687887e+00 3.00 -4.978008437e+00 -5.652339705e+00 -5.643073108e+00 3.02 -4.912869292e+00 -5.623055200e+00 -5.637651133e+00 3.04 -4.844671404e+00 -5.588183174e+00 -5.627704881e+00 3.06 -4.773683012e+00 -5.547828962e+00 -5.613618235e+00 3.08 -4.700150576e+00 -5.502132536e+00 -5.595817755e+00 3.10 -4.624244025e+00 -5.451253378e+00 -5.574694918e+00 3.12 -4.546019071e+00 -5.395401878e+00 -5.550546745e+00 3.14 -4.465414168e+00 -5.334895893e+00 -5.523552861e+00 3.16 -4.382285528e+00 -5.270227904e+00 -5.493786501e+00 3.18 -4.296472020e+00 -5.202096150e+00 -5.461247077e+00 3.20 -4.207875077e+00 -5.131364710e+00 -5.425891131e+00 3.22 -4.116534111e+00 -5.058951985e+00 -5.387659429e+00 3.24 -4.022675390e+00 -4.985689714e+00 -5.346490534e+00 3.26 -3.926714436e+00 -4.912211519e+00 -5.302325056e+00 3.28 -3.829205704e+00 -4.838909488e+00 -5.255103243e+00 3.30 -3.730756848e+00 -4.765959208e+00 -5.204759089e+00 3.32 -3.631948168e+00 -4.693384535e+00 -5.151213749e+00 3.34 -3.533280728e+00 -4.621127970e+00 -5.094370792e+00 3.36 -3.435178535e+00 -4.549106830e+00 -5.034116121e+00 3.38 -3.338015307e+00 -4.477241932e+00 -4.970325723e+00 3.40 -3.242150149e+00 -4.405470037e+00 -4.902884743e+00 3.42 -3.147936257e+00 -4.333741032e+00 -4.831720426e+00 3.44 -3.055718902e+00 -4.262008845e+00 -4.756848679e+00 3.46 -2.965816983e+00 -4.190221686e+00 -4.678426106e+00 3.48 -2.878508692e+00 -4.118313627e+00 -4.596804593e+00 3.50 -2.794016312e+00 -4.046199664e+00 -4.512541432e+00 3.52 -2.712504894e+00 -3.973773848e+00 -4.426381559e+00 3.54 -2.634081234e+00 -3.900910931e+00 -4.339178198e+00 3.56 -2.558796800e+00 -3.827471200e+00 -4.251778275e+00 3.58 -2.486651316e+00 -3.753308991e+00 -4.164904585e+00 3.60 -2.417598694e+00 -3.678285586e+00 -4.079071459e+00 3.62 -2.351553444e+00 -3.602287026e+00 -3.994555289e+00 3.64 -2.288398580e+00 -3.525246996e+00 -3.911418086e+00 3.66 -2.227993781e+00 -3.447172698e+00 -3.829565357e+00 3.68 -2.170183342e+00 -3.368169445e+00 -3.748814963e+00 3.70 -2.114803568e+00 -3.288456826e+00 -3.668959327e+00 3.72 -2.061688910e+00 -3.208368860e+00 -3.589812356e+00 3.74 -2.010676941e+00 -3.128332653e+00 -3.511239100e+00 3.76 -1.961612029e+00 -3.048827320e+00 -3.433170663e+00 3.78 -1.914347715e+00 -2.970332231e+00 -3.355607974e+00 3.80 -1.868748252e+00 -2.893278276e+00 -3.278617444e+00 3.82 -1.824689088e+00 -2.818014160e+00 -3.202320996e+00 3.84 -1.782056927e+00 -2.744793291e+00 -3.126882536e+00 3.86 -1.740748617e+00 -2.673777958e+00 -3.052491364e+00 3.88 -1.700672822e+00 -2.605058295e+00 -2.979349896e+00 3.90 -1.661745321e+00 -2.538666070e+00 -2.907651363e+00 3.92 -1.623890737e+00 -2.474594648e+00 -2.837570144e+00 3.94 -1.587040984e+00 -2.412810058e+00 -2.769249316e+00 3.96 -1.551134420e+00 -2.353258568e+00 -2.702792781e+00 3.98 -1.516115267e+00 -2.295870974e+00 -2.638260876e+00 4.00 -1.481933044e+00 -2.240565377e+00 -2.575669656e+00 4.02 -1.448542251e+00 -2.187249811e+00 -2.514993465e+00 4.04 -1.415902062e+00 -2.135821252e+00 -2.456169672e+00 4.06 -1.383976149e+00 -2.086179870e+00 -2.399104948e+00 4.08 -1.352732486e+00 -2.038215030e+00 -2.343682642e+00 4.10 -1.322143149e+00 -1.991819726e+00 -2.289770371e+00 4.12 -1.292182384e+00 -1.946890161e+00 -2.237227592e+00 4.14 -1.262833428e+00 -1.903327848e+00 -2.185913071e+00 4.16 -1.234076825e+00 -1.861041140e+00 -2.135692310e+00 4.18 -1.205898003e+00 -1.819946175e+00 -2.086445081e+00 4.20 -1.178284686e+00 -1.779967257e+00 -2.038072960e+00 4.22 -1.151226407e+00 -1.741036752e+00 -1.990506484e+00 4.24 -1.124714060e+00 -1.703094701e+00 -1.943711162e+00 4.26 -1.098739481e+00 -1.666088221e+00 -1.897691025e+00 4.28 -1.073294481e+00 -1.629970740e+00 -1.852488099e+00 4.30 -1.048372988e+00 -1.594701212e+00 -1.808176861e+00 4.32 -1.023966886e+00 -1.560243387e+00 -1.764853575e+00 4.34 -1.000068541e+00 -1.526565093e+00 -1.722621789e+00 4.36 -9.766698956e-01 -1.493637596e+00 -1.681576758e+00 4.38 -9.537623170e-01 -1.461435058e+00 -1.641792006e+00 4.40 -9.313364714e-01 -1.429934080e+00 -1.603310528e+00 4.42 -9.093822151e-01 -1.399113286e+00 -1.566141751e+00 4.44 -8.878884765e-01 -1.368952998e+00 -1.530263959e+00 4.46 -8.668431390e-01 -1.339434968e+00 -1.495627232e+00 4.48 -8.462329052e-01 -1.310542140e+00 -1.462172960e+00 4.50 -8.260431436e-01 -1.282258455e+00 -1.429823607e+00 4.52 -8.062577100e-01 -1.254568696e+00 -1.398501651e+00 4.54 -7.868587357e-01 -1.227458340e+00 -1.368131197e+00 4.56 -7.678264035e-01 -1.200913440e+00 -1.338641163e+00 4.58 -7.491386804e-01 -1.174920508e+00 -1.309967039e+00 4.60 -7.307710520e-01 -1.149466422e+00 -1.282051564e+00 4.62 -7.126962491e-01 -1.124538326e+00 -1.254844672e+00 4.64 -6.948839924e-01 -1.100123532e+00 -1.228303004e+00 4.66 -6.773008165e-01 -1.076209434e+00 -1.202389206e+00 4.68 -6.599099753e-01 -1.052783405e+00 -1.177071132e+00 4.70 -6.426715659e-01 -1.029832698e+00 -1.152321071e+00 4.72 -6.255428948e-01 -1.007343028e+00 -1.128115030e+00 4.74 -6.084792566e-01 -9.853039165e-01 -1.104432096e+00 4.76 -5.914352096e-01 -9.636999607e-01 -1.081253896e+00 4.78 -5.743665079e-01 -9.425167351e-01 -1.058564142e+00 4.80 -5.572327644e-01 -9.217390270e-01 -1.036348245e+00 4.82 -5.400008758e-01 -9.013506722e-01 -1.014593012e+00 4.84 -5.226491621e-01 -8.813343608e-01 -9.932863854e-01 4.86 -5.051717772e-01 -8.616714539e-01 -9.724172444e-01 4.88 -4.875831662e-01 -8.423417716e-01 -9.519752357e-01 4.90 -4.699213747e-01 -8.233234103e-01 -9.319506413e-01 4.92 -4.522498386e-01 -8.045925534e-01 -9.123342716e-01 4.94 -4.346562744e-01 -7.861233503e-01 -8.931173795e-01 4.96 -4.172485289e-01 -7.678878351e-01 -8.742915890e-01 4.98 -4.001471396e-01 -7.498559851e-01 -8.558488393e-01 5.00 -3.834754646e-01 -7.319959155e-01 -8.377813395e-01 5.02 -3.673487515e-01 -7.142743169e-01 -8.200815292e-01 5.04 -3.518638418e-01 -6.966571819e-01 -8.027420468e-01 5.06 -3.370912511e-01 -6.791108974e-01 -7.857557034e-01 5.08 -3.230704884e-01 -6.616038012e-01 -7.691154589e-01 5.10 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-5.211035517e-01 5.46 -1.357289427e-01 -3.624702218e-01 -5.097421113e-01 5.48 -1.275830300e-01 -3.518101162e-01 -4.985811265e-01 5.50 -1.197860758e-01 -3.417108885e-01 -4.876089150e-01 5.52 -1.123932523e-01 -3.321204066e-01 -4.768136239e-01 5.54 -1.054449592e-01 -3.229853328e-01 -4.661823013e-01 5.56 -9.896700581e-02 -3.142529700e-01 -4.557007411e-01 5.58 -9.297505573e-02 -3.058724114e-01 -4.453533070e-01 5.60 -8.746875498e-02 -2.977952074e-01 -4.351227441e-01 5.62 -8.243363677e-02 -2.899755680e-01 -4.249899974e-01 5.64 -7.784410406e-02 -2.823703150e-01 -4.149340229e-01 5.66 -7.366645413e-02 -2.749385834e-01 -4.049315956e-01 5.68 -6.986188350e-02 -2.676414686e-01 -3.949571570e-01 5.70 -6.638902437e-02 -2.604415979e-01 -3.849827009e-01 5.72 -6.320596898e-02 -2.533027418e-01 -3.749777061e-01 5.74 -6.027179154e-02 -2.461894694e-01 -3.649091700e-01 5.76 -5.754756255e-02 -2.390669432e-01 -3.547417834e-01 5.78 -5.499699860e-02 -2.319008326e-01 -3.444382697e-01 5.80 -5.258682212e-02 -2.246574290e-01 -3.339599466e-01 5.82 -5.028691351e-02 -2.173039783e-01 -3.232675838e-01 5.84 -4.807039028e-02 -2.098092804e-01 -3.123225923e-01 5.86 -4.591360151e-02 -2.021445809e-01 -3.010886195e-01 5.88 -4.379617165e-02 -1.942847518e-01 -2.895335258e-01 5.90 -4.170103874e-02 -1.862094925e-01 -2.776317710e-01 5.92 -3.961458103e-02 -1.779050072e-01 -2.653671864e-01 5.94 -3.752675848e-02 -1.693668734e-01 -2.527359104e-01 5.96 -3.543127268e-02 -1.606012886e-01 -2.397492756e-01 5.98 -3.332571217e-02 -1.516267338e-01 -2.264364450e-01 6.00 -3.121162281e-02 -1.424752464e-01 -2.128464159e-01