# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Tramontina-D-R-Deluigi-O-R-Pinzon-R-et-al--Fe-Cu-Ni # implementation = 2023--Tramontina-D-R--Fe-Cu-Ni--LAMMPS--ipr1 # composition = FeNi3 # 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 2023-06-29 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 5.287640178e+02 nan nan 0.92 4.746306179e+02 nan nan 0.94 4.268395392e+02 nan nan 0.96 3.843719392e+02 nan nan 0.98 3.464649753e+02 nan nan 1.00 3.125280390e+02 4.811541953e+02 5.454768076e+02 1.02 2.820629770e+02 4.362390885e+02 4.951099932e+02 1.04 2.548286491e+02 3.961941368e+02 4.500073906e+02 1.06 2.306456668e+02 3.604885128e+02 4.093967878e+02 1.08 2.091966680e+02 3.285685296e+02 3.727599258e+02 1.10 1.901519752e+02 2.998442457e+02 3.396675856e+02 1.12 1.732348025e+02 2.736724570e+02 3.098278363e+02 1.14 1.579629534e+02 2.497184470e+02 2.829733313e+02 1.16 1.438211715e+02 2.276962468e+02 2.588353054e+02 1.18 1.307298592e+02 2.074753785e+02 2.371337386e+02 1.20 1.185542524e+02 1.891310958e+02 2.175937538e+02 1.22 1.072204121e+02 1.726203236e+02 1.999600297e+02 1.24 9.686858754e+01 1.576373138e+02 1.839929227e+02 1.26 8.748287853e+01 1.440113865e+02 1.694522489e+02 1.28 7.871366272e+01 1.314462116e+02 1.558574366e+02 1.30 7.054940354e+01 1.198062059e+02 1.429975625e+02 1.32 6.302332492e+01 1.090693907e+02 1.308830304e+02 1.34 5.616708819e+01 9.915202150e+01 1.194568952e+02 1.36 4.999456957e+01 8.999877748e+01 1.087349725e+02 1.38 4.445974157e+01 8.164596816e+01 9.887095270e+01 1.40 3.949968977e+01 7.411281075e+01 8.996284199e+01 1.42 3.506000871e+01 6.718920093e+01 8.172243813e+01 1.44 3.109483704e+01 6.078371000e+01 7.401712788e+01 1.46 2.755851884e+01 5.488299699e+01 6.684556461e+01 1.48 2.440558885e+01 4.947621221e+01 6.022616179e+01 1.50 2.159190197e+01 4.455482757e+01 5.418203237e+01 1.52 1.907162044e+01 4.010325037e+01 4.872705477e+01 1.54 1.679815683e+01 3.607893843e+01 4.383126671e+01 1.56 1.473401579e+01 3.243309385e+01 3.944824089e+01 1.58 1.286198420e+01 2.912028504e+01 3.553096514e+01 1.60 1.116414141e+01 2.611002397e+01 3.203364143e+01 1.62 9.612426404e+00 2.337884338e+01 2.891587624e+01 1.64 8.180174386e+00 2.090349675e+01 2.613738034e+01 1.66 6.858704352e+00 1.866601925e+01 2.365798073e+01 1.68 5.640931541e+00 1.665074470e+01 2.143970184e+01 1.70 4.522341882e+00 1.483901519e+01 1.944557338e+01 1.72 3.502445617e+00 1.321176595e+01 1.764046507e+01 1.74 2.580276571e+00 1.174259424e+01 1.598984990e+01 1.76 1.754851369e+00 1.040403519e+01 1.446287026e+01 1.78 1.025605079e+00 9.168742790e+00 1.303043645e+01 1.80 3.884368063e-01 8.010403109e+00 1.166420903e+01 1.82 -1.652879488e-01 6.907270707e+00 1.034140037e+01 1.84 -6.467481884e-01 5.851574397e+00 9.061501554e+00 1.86 -1.066546231e+00 4.839725480e+00 7.826137525e+00 1.88 -1.435138235e+00 3.870360940e+00 6.636809755e+00 1.90 -1.762375646e+00 2.943962583e+00 5.498906478e+00 1.92 -2.055939509e+00 2.066735489e+00 4.424778760e+00 1.94 -2.322551286e+00 1.249775504e+00 3.427186211e+00 1.96 -2.568454782e+00 5.037342859e-01 2.518676727e+00 1.98 -2.801016818e+00 -1.669458487e-01 1.704051309e+00 2.00 -3.023102792e+00 -7.631444288e-01 9.789950302e-01 2.02 -3.233025496e+00 -1.286627406e+00 3.369020550e-01 2.04 -3.428867086e+00 -1.741773828e+00 -2.315979972e-01 2.06 -3.608200367e+00 -2.133593626e+00 -7.348694638e-01 2.08 -3.768197682e+00 -2.468334108e+00 -1.180607423e+00 2.10 -3.906174754e+00 -2.751719274e+00 -1.576107418e+00 2.12 -4.019592302e+00 -2.990365976e+00 -1.928256337e+00 2.14 -4.109142652e+00 -3.191554099e+00 -2.243606818e+00 2.16 -4.176635558e+00 -3.362400092e+00 -2.527839321e+00 2.18 -4.224577807e+00 -3.509760417e+00 -2.786069159e+00 2.20 -4.255188599e+00 -3.639524176e+00 -3.024289027e+00 2.22 -4.270908132e+00 -3.756212694e+00 -3.247155908e+00 2.24 -4.274397415e+00 -3.861037337e+00 -3.454404363e+00 2.26 -4.268027980e+00 -3.954316043e+00 -3.644576618e+00 2.28 -4.252672052e+00 -4.036055412e+00 -3.816379449e+00 2.30 -4.228980414e+00 -4.105876429e+00 -3.968478875e+00 2.32 -4.197595639e+00 -4.163330331e+00 -4.099504742e+00 2.34 -4.159148351e+00 -4.208029115e+00 -4.208511977e+00 2.36 -4.114255439e+00 -4.240048935e+00 -4.294649412e+00 2.38 -4.063525268e+00 -4.260430542e+00 -4.358567611e+00 2.40 -4.007532257e+00 -4.270472124e+00 -4.402623830e+00 2.42 -3.946405013e+00 -4.271168319e+00 -4.428800684e+00 2.44 -3.880373273e+00 -4.263684243e+00 -4.439973284e+00 2.46 -3.809691497e+00 -4.249313286e+00 -4.438639336e+00 2.48 -3.735977722e+00 -4.229364159e+00 -4.427235208e+00 2.50 -3.661388590e+00 -4.205163058e+00 -4.408168650e+00 2.52 -3.586524240e+00 -4.177274774e+00 -4.383537033e+00 2.54 -3.511779279e+00 -4.145266977e+00 -4.354236264e+00 2.56 -3.437535885e+00 -4.109179353e+00 -4.320857335e+00 2.58 -3.363350967e+00 -4.069028692e+00 -4.283985056e+00 2.60 -3.288638676e+00 -4.024774122e+00 -4.244197566e+00 2.62 -3.213578606e+00 -3.976294221e+00 -4.201931609e+00 2.64 -3.138343395e+00 -3.923496219e+00 -4.157241506e+00 2.66 -3.063098188e+00 -3.866351473e+00 -4.110163292e+00 2.68 -2.987966821e+00 -3.805247564e+00 -4.060731985e+00 2.70 -2.913063414e+00 -3.740690926e+00 -4.008969346e+00 2.72 -2.838447132e+00 -3.673977800e+00 -3.954878050e+00 2.74 -2.764147263e+00 -3.605763146e+00 -3.898435882e+00 2.76 -2.690190560e+00 -3.536313907e+00 -3.839588818e+00 2.78 -2.616595756e+00 -3.465893675e+00 -3.778732524e+00 2.80 -2.543410291e+00 -3.394762621e+00 -3.716420250e+00 2.82 -2.470732403e+00 -3.323181199e+00 -3.652702510e+00 2.84 -2.398655354e+00 -3.251410920e+00 -3.587644126e+00 2.86 -2.327261303e+00 -3.179714707e+00 -3.521305886e+00 2.88 -2.256620367e+00 -3.108357625e+00 -3.453744036e+00 2.90 -2.186789659e+00 -3.037602753e+00 -3.385019088e+00 2.92 -2.117811305e+00 -2.967715993e+00 -3.315293279e+00 2.94 -2.049711010e+00 -2.898902994e+00 -3.244793146e+00 2.96 -1.982495066e+00 -2.830639246e+00 -3.173741139e+00 2.98 -1.916420156e+00 -2.762869510e+00 -3.102353860e+00 3.00 -1.852068825e+00 -2.695740055e+00 -3.030833076e+00 3.02 -1.789532233e+00 -2.629382681e+00 -2.959354709e+00 3.04 -1.728881410e+00 -2.563890500e+00 -2.888042890e+00 3.06 -1.670183149e+00 -2.499312742e+00 -2.817005253e+00 3.08 -1.613496779e+00 -2.435657764e+00 -2.746344611e+00 3.10 -1.558874897e+00 -2.372924459e+00 -2.676158703e+00 3.12 -1.506366707e+00 -2.311103660e+00 -2.606540321e+00 3.14 -1.456015903e+00 -2.250177508e+00 -2.537577225e+00 3.16 -1.407808114e+00 -2.190118830e+00 -2.469351942e+00 3.18 -1.361667137e+00 -2.130889962e+00 -2.401941818e+00 3.20 -1.317511316e+00 -2.072441564e+00 -2.335414007e+00 3.22 -1.275256258e+00 -2.014727524e+00 -2.269820471e+00 3.24 -1.234815208e+00 -1.957880164e+00 -2.205205952e+00 3.26 -1.196099093e+00 -1.902253062e+00 -2.141608492e+00 3.28 -1.159016655e+00 -1.847895543e+00 -2.079059091e+00 3.30 -1.123474496e+00 -1.794794840e+00 -2.017581056e+00 3.32 -1.089377533e+00 -1.742934974e+00 -1.957191137e+00 3.34 -1.056628722e+00 -1.692296987e+00 -1.898292020e+00 3.36 -1.025129168e+00 -1.642859010e+00 -1.841224811e+00 3.38 -9.947785423e-01 -1.594596463e+00 -1.786072528e+00 3.40 -9.654748757e-01 -1.547482090e+00 -1.732803561e+00 3.42 -9.371147525e-01 -1.501486220e+00 -1.681112359e+00 3.44 -9.095934738e-01 -1.456576681e+00 -1.631010469e+00 3.46 -8.828053347e-01 -1.412719195e+00 -1.582534260e+00 3.48 -8.566428821e-01 -1.369884049e+00 -1.535717846e+00 3.50 -8.309987101e-01 -1.328090958e+00 -1.490593502e+00 3.52 -8.057628768e-01 -1.287371588e+00 -1.447177299e+00 3.54 -7.808269392e-01 -1.247717992e+00 -1.405426793e+00 3.56 -7.560802029e-01 -1.209110990e+00 -1.365283594e+00 3.58 -7.314111599e-01 -1.171529701e+00 -1.326687726e+00 3.60 -7.067428402e-01 -1.134951712e+00 -1.289577487e+00 3.62 -6.820948839e-01 -1.099352903e+00 -1.253889698e+00 3.64 -6.575040243e-01 -1.064707826e+00 -1.219559623e+00 3.66 -6.330066824e-01 -1.030992704e+00 -1.186521129e+00 3.68 -6.086398294e-01 -9.981911179e-01 -1.154706550e+00 3.70 -5.844410207e-01 -9.662875643e-01 -1.124047120e+00 3.72 -5.604469966e-01 -9.352657104e-01 -1.094472623e+00 3.74 -5.366961295e-01 -9.051090007e-01 -1.065911622e+00 3.76 -5.132299902e-01 -8.758004922e-01 -1.038291344e+00 3.78 -4.900924310e-01 -8.473224672e-01 -1.011538387e+00 3.80 -4.673663351e-01 -8.196580716e-01 -9.855783136e-01 3.82 -4.451228507e-01 -7.927893370e-01 -9.603356620e-01 3.84 -4.234633694e-01 -7.666985776e-01 -9.357337210e-01 3.86 -4.024586783e-01 -7.413689959e-01 -9.116948109e-01 3.88 -3.822334960e-01 -7.167832051e-01 -8.881402340e-01 3.90 -3.628704419e-01 -6.929245719e-01 -8.649898334e-01 3.92 -3.443812653e-01 -6.697660721e-01 -8.421634210e-01 3.94 -3.262801757e-01 -6.472522771e-01 -8.195786218e-01 3.96 -3.085009475e-01 -6.253241699e-01 -7.971523783e-01 3.98 -2.910606562e-01 -6.039239409e-01 -7.748015126e-01 4.00 -2.740327745e-01 -5.829952326e-01 -7.524411944e-01 4.02 -2.575202378e-01 -5.624978652e-01 -7.300032683e-01 4.04 -2.415436038e-01 -5.424380717e-01 -7.074894954e-01 4.06 -2.260280854e-01 -5.228363427e-01 -6.849184714e-01 4.08 -2.109304942e-01 -5.037252734e-01 -6.623075801e-01 4.10 -1.962687225e-01 -4.851219912e-01 -6.396732067e-01 4.12 -1.819282672e-01 -4.670756165e-01 -6.170310383e-01 4.14 -1.682676570e-01 -4.496106480e-01 -5.943958320e-01 4.16 -1.559816230e-01 -4.326700182e-01 -5.717797147e-01 4.18 -1.417657720e-01 -4.159093811e-01 -5.491957200e-01 4.20 -1.243654116e-01 -3.992449976e-01 -5.266545218e-01 4.22 -1.072673888e-01 -3.826849410e-01 -5.041654366e-01 4.24 -9.327345726e-02 -3.662900382e-01 -4.817649955e-01 4.26 -8.311211603e-02 -3.499993607e-01 -4.594740443e-01 4.28 -7.665610940e-02 -3.337797482e-01 -4.373388200e-01 4.30 -7.265260686e-02 -3.177034490e-01 -4.153764375e-01 4.32 -6.896000611e-02 -3.018099278e-01 -3.936391343e-01 4.34 -6.550645895e-02 -2.860320339e-01 -3.721297641e-01 4.36 -6.227412367e-02 -2.703730013e-01 -3.509302618e-01 4.38 -5.924481176e-02 -2.548547007e-01 -3.299929006e-01 4.40 -5.639991381e-02 -2.395718250e-01 -3.094984576e-01 4.42 -5.372055193e-02 -2.245145282e-01 -2.893390697e-01 4.44 -5.118763599e-02 -2.097066744e-01 -2.694988229e-01 4.46 -4.878192477e-02 -1.952466338e-01 -2.501895938e-01 4.48 -4.648428890e-02 -1.811101314e-01 -2.312588383e-01 4.50 -4.428587802e-02 -1.673205387e-01 -2.127070933e-01 4.52 -4.218620910e-02 -1.539417191e-01 -1.946559720e-01 4.54 -4.018351888e-02 -1.409979414e-01 -1.771588122e-01 4.56 -3.829192762e-02 -1.284149562e-01 -1.602629044e-01 4.58 -3.652360146e-02 -1.163356705e-01 -1.440024865e-01 4.60 -3.488833688e-02 -1.053792283e-01 -1.283672889e-01 4.62 -3.339416448e-02 -9.523625047e-02 -1.134068276e-01 4.64 -3.204788196e-02 -8.431407164e-02 -1.001421962e-01 4.66 -3.085548744e-02 -7.193940194e-02 -8.741206702e-02 4.68 -2.982240035e-02 -5.891001285e-02 -7.282189040e-02 4.70 -2.895404517e-02 -4.698904469e-02 -5.676326520e-02 4.72 -2.825593000e-02 -3.716277860e-02 -4.229298090e-02 4.74 -2.773408611e-02 -2.981745691e-02 -3.116008526e-02 4.76 -2.739518876e-02 -2.500137893e-02 -2.384956476e-02 4.78 -2.724688809e-02 -2.263862118e-02 -2.028854572e-02 4.80 -2.726658926e-02 -2.234692233e-02 -1.985080212e-02 4.82 -2.729730105e-02 -2.238869088e-02 -1.991345495e-02 4.84 -2.731783472e-02 -2.250482462e-02 -2.008765555e-02 4.86 -2.733023839e-02 -2.268434547e-02 -2.035693682e-02 4.88 -2.733656196e-02 -2.291627508e-02 -2.070483124e-02 4.90 -2.733885356e-02 -2.318963581e-02 -2.111487234e-02 4.92 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