# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Wang-G-Xu-Y-Qian-P-Su-Y--Au-Rh # implementation = 2021--Wang-G--Au-Rh--LAMMPS--ipr1 # composition = AuRh3 # 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 2022-05-24 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 9.024650232e+02 nan nan 1.12 8.460184058e+02 nan nan 1.14 7.939880121e+02 nan nan 1.16 7.457413657e+02 nan nan 1.18 7.007531512e+02 nan nan 1.20 6.585873965e+02 9.113395017e+02 nan 1.22 6.188725783e+02 8.608773390e+02 9.357515070e+02 1.24 5.812986628e+02 8.132616694e+02 8.844333006e+02 1.26 5.456514340e+02 7.682321553e+02 8.364933206e+02 1.28 5.117700089e+02 7.255661859e+02 7.915061938e+02 1.30 4.795205972e+02 6.850668246e+02 7.491093088e+02 1.32 4.487925920e+02 6.465630384e+02 7.089907661e+02 1.34 4.194925054e+02 6.099048217e+02 6.708930733e+02 1.36 3.915397720e+02 5.749557732e+02 6.346398824e+02 1.38 3.648643865e+02 5.415921257e+02 6.000929128e+02 1.40 3.394046337e+02 5.096987062e+02 5.671318776e+02 1.42 3.151086708e+02 4.791730767e+02 5.356552269e+02 1.44 2.919362289e+02 4.499448570e+02 5.055716506e+02 1.46 2.698539480e+02 4.219554388e+02 4.767999158e+02 1.48 2.488352322e+02 3.951509713e+02 4.492670205e+02 1.50 2.288566403e+02 3.694842884e+02 4.229068776e+02 1.52 2.098992437e+02 3.449181245e+02 3.976603245e+02 1.54 1.919475664e+02 3.214207552e+02 3.734744109e+02 1.56 1.749880541e+02 2.989662306e+02 3.503001078e+02 1.58 1.590075471e+02 2.775347255e+02 3.280928009e+02 1.60 1.438439742e+02 2.571118488e+02 3.068124741e+02 1.62 1.293806260e+02 2.376876708e+02 2.864223632e+02 1.64 1.158079721e+02 2.192548438e+02 2.668904452e+02 1.66 1.031350196e+02 2.018082823e+02 2.481951808e+02 1.68 9.136580413e+01 1.853440187e+02 2.303182348e+02 1.70 8.050148644e+01 1.698559597e+02 2.132435187e+02 1.72 7.054114906e+01 1.553401400e+02 1.969548456e+02 1.74 6.148131502e+01 1.416710331e+02 1.814377475e+02 1.76 5.331626248e+01 1.287048947e+02 1.666876425e+02 1.78 4.603833273e+01 1.165757908e+02 1.526811897e+02 1.80 3.963703544e+01 1.052470750e+02 1.392052155e+02 1.82 3.405054698e+01 9.468545985e+01 1.263323152e+02 1.84 2.916998030e+01 8.486015196e+01 1.141551119e+02 1.86 2.489690154e+01 7.574285771e+01 1.026820601e+02 1.88 2.114490803e+01 6.730711521e+01 9.191956996e+01 1.90 1.784483986e+01 5.952806343e+01 8.187235880e+01 1.92 1.494068873e+01 5.238227068e+01 7.254425587e+01 1.94 1.238445749e+01 4.584790410e+01 6.393848508e+01 1.96 1.013473440e+01 3.990525334e+01 5.605755659e+01 1.98 8.155478595e+00 3.453667051e+01 4.890308892e+01 2.00 6.415066469e+00 2.972621718e+01 4.247570925e+01 2.02 4.885578780e+00 2.545650270e+01 3.676520234e+01 2.04 3.542387255e+00 2.167917088e+01 3.170960278e+01 2.06 2.363863540e+00 1.834071464e+01 2.723738195e+01 2.08 1.331520944e+00 1.539399193e+01 2.328561770e+01 2.10 4.288854430e-01 1.279704182e+01 1.979781736e+01 2.12 -3.591437486e-01 1.051206575e+01 1.672282290e+01 2.14 -1.045688310e+00 8.504729692e+00 1.401524598e+01 2.16 -1.640613586e+00 6.743827994e+00 1.163424507e+01 2.18 -2.152353501e+00 5.201227425e+00 9.542909613e+00 2.20 -2.589691519e+00 3.851531497e+00 7.707704394e+00 2.22 -2.961046088e+00 2.671481900e+00 6.098013956e+00 2.24 -3.274126510e+00 1.639365965e+00 4.685957097e+00 2.26 -3.536475043e+00 7.353703738e-01 3.446134159e+00 2.28 -3.755428121e+00 -5.862834325e-02 2.355263095e+00 2.30 -3.937970535e+00 -7.589909263e-01 1.391655611e+00 2.32 -4.089875871e+00 -1.377700889e+00 5.390807545e-01 2.34 -4.216113280e+00 -1.923117473e+00 -2.146511595e-01 2.36 -4.321215967e+00 -2.401601950e+00 -8.804086023e-01 2.38 -4.409139114e+00 -2.818820516e+00 -1.468036076e+00 2.40 -4.483016192e+00 -3.180022434e+00 -1.986075606e+00 2.42 -4.545288802e+00 -3.490231890e+00 -2.441235508e+00 2.44 -4.597806947e+00 -3.754412921e+00 -2.839662813e+00 2.46 -4.641476402e+00 -3.977402565e+00 -3.187128066e+00 2.48 -4.675908767e+00 -4.163873640e+00 -3.488952159e+00 2.50 -4.701313105e+00 -4.318332742e+00 -3.750053470e+00 2.52 -4.717746511e+00 -4.445008327e+00 -3.974943044e+00 2.54 -4.725096304e+00 -4.547700123e+00 -4.167721612e+00 2.56 -4.723271464e+00 -4.630033879e+00 -4.332177521e+00 2.58 -4.712447380e+00 -4.695760997e+00 -4.471879714e+00 2.60 -4.692813610e+00 -4.747967663e+00 -4.589998222e+00 2.62 -4.664664103e+00 -4.788872034e+00 -4.689253775e+00 2.64 -4.628710898e+00 -4.820287010e+00 -4.771980977e+00 2.66 -4.585884711e+00 -4.843587121e+00 -4.840099661e+00 2.68 -4.536871847e+00 -4.859628796e+00 -4.895097158e+00 2.70 -4.482109393e+00 -4.868992803e+00 -4.938115836e+00 2.72 -4.422352224e+00 -4.871993683e+00 -4.970192768e+00 2.74 -4.358525774e+00 -4.868743364e+00 -4.992232968e+00 2.76 -4.291421623e+00 -4.859315022e+00 -5.004985828e+00 2.78 -4.221758765e+00 -4.843798389e+00 -5.009125236e+00 2.80 -4.150165627e+00 -4.822325550e+00 -5.005189974e+00 2.82 -4.077159971e+00 -4.795084923e+00 -4.993651657e+00 2.84 -4.003174559e+00 -4.762341400e+00 -4.975008124e+00 2.86 -3.928635256e+00 -4.724561019e+00 -4.949757980e+00 2.88 -3.853970566e+00 -4.682502053e+00 -4.918377457e+00 2.90 -3.779552290e+00 -4.636978391e+00 -4.881329869e+00 2.92 -3.705653759e+00 -4.588346632e+00 -4.839089701e+00 2.94 -3.632535672e+00 -4.536588671e+00 -4.792229646e+00 2.96 -3.560490994e+00 -4.481959709e+00 -4.741573631e+00 2.98 -3.489772386e+00 -4.424930834e+00 -4.688046576e+00 3.00 -3.420560784e+00 -4.365807068e+00 -4.632126190e+00 3.02 -3.352979663e+00 -4.304790652e+00 -4.573854093e+00 3.04 -3.287097775e+00 -4.242017503e+00 -4.513454940e+00 3.06 -3.222932639e+00 -4.177553884e+00 -4.451376937e+00 3.08 -3.160452439e+00 -4.111398136e+00 -4.387938197e+00 3.10 -3.099586559e+00 -4.043535892e+00 -4.323342751e+00 3.12 -3.040250854e+00 -3.974026664e+00 -4.257737517e+00 3.14 -2.982389110e+00 -3.903055118e+00 -4.191215632e+00 3.16 -2.925948764e+00 -3.830841444e+00 -4.123820132e+00 3.18 -2.870746327e+00 -3.757558169e+00 -4.055578342e+00 3.20 -2.816384876e+00 -3.683438749e+00 -3.986586858e+00 3.22 -2.762340174e+00 -3.608832096e+00 -3.917066450e+00 3.24 -2.708210094e+00 -3.534122434e+00 -3.847300409e+00 3.26 -2.653817710e+00 -3.459700147e+00 -3.777489205e+00 3.28 -2.599059753e+00 -3.385964422e+00 -3.707772570e+00 3.30 -2.543805015e+00 -3.313309675e+00 -3.638353109e+00 3.32 -2.487965791e+00 -3.242110434e+00 -3.569484727e+00 3.34 -2.431519511e+00 -3.172706762e+00 -3.501393217e+00 3.36 -2.374509468e+00 -3.105391438e+00 -3.434271686e+00 3.38 -2.317040915e+00 -3.040400356e+00 -3.368284322e+00 3.40 -2.259273403e+00 -2.977907918e+00 -3.303562154e+00 3.42 -2.201410190e+00 -2.918026826e+00 -3.240199866e+00 3.44 -2.143685990e+00 -2.860805970e+00 -3.178254279e+00 3.46 -2.086354123e+00 -2.806206559e+00 -3.117745083e+00 3.48 -2.029674151e+00 -2.754036123e+00 -3.058658923e+00 3.50 -1.973901017e+00 -2.703946200e+00 -3.000957688e+00 3.52 -1.919276180e+00 -2.655572879e+00 -2.944586135e+00 3.54 -1.866019799e+00 -2.608640179e+00 -2.889459741e+00 3.56 -1.814320010e+00 -2.562912278e+00 -2.835411912e+00 3.58 -1.764312681e+00 -2.518113648e+00 -2.782141509e+00 3.60 -1.716061974e+00 -2.473962090e+00 -2.729339419e+00 3.62 -1.669573144e+00 -2.430200648e+00 -2.676902384e+00 3.64 -1.624829197e+00 -2.386582766e+00 -2.624879573e+00 3.66 -1.581811752e+00 -2.342876621e+00 -2.573262984e+00 3.68 -1.540490087e+00 -2.298887759e+00 -2.521965199e+00 3.70 -1.500807562e+00 -2.254473401e+00 -2.470939121e+00 3.72 -1.462686553e+00 -2.209550869e+00 -2.420187228e+00 3.74 -1.426038769e+00 -2.164124846e+00 -2.369738562e+00 3.76 -1.390768764e+00 -2.118313920e+00 -2.319645115e+00 3.78 -1.356777045e+00 -2.072299272e+00 -2.269977964e+00 3.80 -1.323963328e+00 -2.026225014e+00 -2.220822660e+00 3.82 -1.292229973e+00 -1.980186940e+00 -2.172274351e+00 3.84 -1.261485654e+00 -1.934295792e+00 -2.124432775e+00 3.86 -1.231649150e+00 -1.888707063e+00 -2.077397756e+00 3.88 -1.202653185e+00 -1.843596559e+00 -2.031265261e+00 3.90 -1.174441069e+00 -1.799127237e+00 -1.986124483e+00 3.92 -1.146955872e+00 -1.755418156e+00 -1.942056012e+00 3.94 -1.120141426e+00 -1.712523434e+00 -1.899131055e+00 3.96 -1.093950670e+00 -1.670466873e+00 -1.857410790e+00 3.98 -1.068357920e+00 -1.629297076e+00 -1.816942023e+00 4.00 -1.043358085e+00 -1.589099140e+00 -1.777743092e+00 4.02 -1.018937204e+00 -1.549962332e+00 -1.739780841e+00 4.04 -9.950497907e-01 -1.511944952e+00 -1.702962305e+00 4.06 -9.716361845e-01 -1.475080893e+00 -1.667164672e+00 4.08 -9.486489925e-01 -1.439391975e+00 -1.632280395e+00 4.10 -9.260623653e-01 -1.404887978e+00 -1.598239902e+00 4.12 -9.038707815e-01 -1.371566455e+00 -1.565002773e+00 4.14 -8.820949394e-01 -1.339412941e+00 -1.532555882e+00 4.16 -8.607834913e-01 -1.308401502e+00 -1.500924346e+00 4.18 -8.399718284e-01 -1.278495504e+00 -1.470129020e+00 4.20 -8.196163942e-01 -1.249648641e+00 -1.440133616e+00 4.22 -7.995994949e-01 -1.221806124e+00 -1.410858514e+00 4.24 -7.798266265e-01 -1.194905924e+00 -1.382228453e+00 4.26 -7.603071471e-01 -1.168879938e+00 -1.354193838e+00 4.28 -7.411243110e-01 -1.143654944e+00 -1.326720581e+00 4.30 -7.223391409e-01 -1.119153154e+00 -1.299775281e+00 4.32 -7.039646335e-01 -1.095292100e+00 -1.273323675e+00 4.34 -6.860053629e-01 -1.071984501e+00 -1.247331270e+00 4.36 -6.684648542e-01 -1.049140706e+00 -1.221764079e+00 4.38 -6.513445956e-01 -1.026680242e+00 -1.196589327e+00 4.40 -6.346434725e-01 -1.004556585e+00 -1.171776189e+00 4.42 -6.183570815e-01 -9.827759830e-01 -1.147296504e+00 4.44 -6.024771778e-01 -9.613745668e-01 -1.123125408e+00 4.46 -5.869911293e-01 -9.403710870e-01 -1.099241941e+00 4.48 -5.718843092e-01 -9.197537033e-01 -1.075629564e+00 4.50 -5.571415868e-01 -8.995070089e-01 -1.052276640e+00 4.52 -5.427476983e-01 -8.796359923e-01 -1.029177016e+00 4.54 -5.286871677e-01 -8.601490875e-01 -1.006330791e+00 4.56 -5.149442932e-01 -8.410154258e-01 -9.837453481e-01 4.58 -5.015031975e-01 -8.221555623e-01 -9.614368583e-01 4.60 -4.883478774e-01 -8.034808407e-01 -9.394316522e-01 4.62 -4.754621594e-01 -7.849590261e-01 -9.177661272e-01 4.64 -4.628298134e-01 -7.666345159e-01 -8.964817007e-01 4.66 -4.504345886e-01 -7.485813194e-01 -8.756110641e-01 4.68 -4.382602251e-01 -7.308412535e-01 -8.551573759e-01 4.70 -4.262906558e-01 -7.134203973e-01 -8.350802002e-01 4.72 -4.145098875e-01 -6.963205177e-01 -8.153103649e-01 4.74 -4.029023752e-01 -6.795425443e-01 -7.957982199e-01 4.76 -3.914528053e-01 -6.630858731e-01 -7.765538517e-01 4.78 -3.801465976e-01 -6.469479515e-01 -7.576365753e-01 4.80 -3.689696309e-01 -6.311239119e-01 -7.391065976e-01 4.82 -3.579088396e-01 -6.156067059e-01 -7.209864981e-01 4.84 -3.469520347e-01 -6.003881319e-01 -7.032766714e-01 4.86 -3.360874118e-01 -5.854595517e-01 -6.859743854e-01 4.88 -3.253085097e-01 -5.708117886e-01 -6.690747806e-01 4.90 -3.146127788e-01 -5.564351449e-01 -6.525705664e-01 4.92 -3.040003493e-01 -5.423192082e-01 -6.364519500e-01 4.94 -2.934732238e-01 -5.284534499e-01 -6.207064635e-01 4.96 -2.830342329e-01 -5.148274094e-01 -6.053187506e-01 4.98 -2.726861788e-01 -5.014308854e-01 -5.902697764e-01 5.00 -2.624337040e-01 -4.882540137e-01 -5.755380317e-01 5.02 -2.522831658e-01 -4.752872529e-01 -5.611001925e-01 5.04 -2.422406637e-01 -4.625214727e-01 -5.469334204e-01 5.06 -2.323146084e-01 -4.499479981e-01 -5.330194367e-01 5.08 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-3.234625919e-01 5.44 -8.168421929e-02 -2.419405956e-01 -3.138407503e-01 5.46 -7.646769743e-02 -2.327648904e-01 -3.044162834e-01 5.48 -7.154052477e-02 -2.238151123e-01 -2.951905540e-01 5.50 -6.691732989e-02 -2.150982557e-01 -2.861661939e-01 5.52 -6.260703467e-02 -2.066210541e-01 -2.773465212e-01 5.54 -5.861363983e-02 -1.983911646e-01 -2.687326610e-01 5.56 -5.493725734e-02 -1.904145416e-01 -2.603256201e-01 5.58 -5.157492950e-02 -1.826961571e-01 -2.521263966e-01 5.60 -4.852086881e-02 -1.752395916e-01 -2.441345569e-01 5.62 -4.576694608e-02 -1.680498475e-01 -2.363494439e-01 5.64 -4.330375163e-02 -1.611306535e-01 -2.287708850e-01 5.66 -4.112874878e-02 -1.544832534e-01 -2.213971067e-01 5.68 -3.921504204e-02 -1.481071645e-01 -2.142256147e-01 5.70 -3.752869782e-02 -1.420008005e-01 -2.072553897e-01 5.72 -3.603566462e-02 -1.361663496e-01 -2.004838844e-01 5.74 -3.470540843e-02 -1.306028168e-01 -1.939071768e-01 5.76 -3.351052816e-02 -1.253049394e-01 -1.875221004e-01 5.78 -3.242645028e-02 -1.202665148e-01 -1.813267708e-01 5.80 -3.143121742e-02 -1.154814851e-01 -1.753167530e-01 5.82 -3.050535915e-02 -1.109414348e-01 -1.694864174e-01 5.84 -2.963182999e-02 -1.066278717e-01 -1.638318497e-01 5.86 -2.879600903e-02 -1.025200060e-01 -1.583513866e-01 5.88 -2.798574532e-02 -9.862887777e-02 -1.530392390e-01 5.90 -2.719144727e-02 -9.496109714e-02 -1.478884512e-01 5.92 -2.640617275e-02 -9.151713665e-02 -1.428918166e-01 5.94 -2.562521907e-02 -8.829367748e-02 -1.380512136e-01 5.96 -2.485672649e-02 -8.528419843e-02 -1.333619696e-01 5.98 -2.410740606e-02 -8.247084347e-02 -1.288153416e-01 6.00 -2.337749566e-02 -7.984311174e-02 -1.244019190e-01