# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Purja-Pun-G-P-Darling-K-A-Kecskes-L-J-Mishin-Y--Cu-Ta # implementation = 2015--Purja-Pun-G-P--Cu-Ta--LAMMPS--ipr2 # composition = CuTa3 # 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 -6.782332299e+05 nan nan 0.96 -6.943872418e+05 nan nan 0.98 -7.067031564e+05 nan nan 1.00 -5.182322758e+05 nan nan 1.02 -3.710085502e+05 nan nan 1.04 -2.632803210e+05 nan nan 1.06 -1.844413034e+05 -7.013666753e+05 nan 1.08 -1.270707899e+05 -6.151171358e+05 -6.984618119e+05 1.10 -8.571887107e+04 -4.539235901e+05 -7.087597277e+05 1.12 -5.618354119e+04 -3.325006806e+05 -5.445921614e+05 1.14 -3.531170820e+04 -2.412276561e+05 -4.067817484e+05 1.16 -2.088719279e+04 -1.730575536e+05 -3.019977364e+05 1.18 -1.126770201e+04 -1.226200833e+05 -2.220641454e+05 1.20 -5.133124304e+03 -8.552605218e+04 -1.610607263e+05 1.22 -1.442712731e+03 -5.834203072e+04 -1.147572893e+05 1.24 5.696462361e+02 -3.850503118e+04 -7.997896509e+04 1.26 1.476600811e+03 -2.417943112e+04 -5.421966076e+04 1.28 1.716758278e+03 -1.408449484e+04 -3.546470933e+04 1.30 1.610196994e+03 -7.273538893e+03 -2.210785616e+04 1.32 1.380737381e+03 -2.937823693e+03 -1.286672861e+04 1.34 1.167574789e+03 -3.667203787e+02 -6.695847702e+03 1.36 9.908015576e+02 1.008696567e+03 -2.747676140e+03 1.38 8.435969576e+02 1.608214520e+03 -3.652426610e+02 1.40 7.206144712e+02 1.735027753e+03 9.383930381e+02 1.42 6.175777309e+02 1.610525499e+03 1.522916285e+03 1.44 5.309870797e+02 1.396139138e+03 1.656752572e+03 1.46 4.580126959e+02 1.196836926e+03 1.544282329e+03 1.48 3.963890552e+02 1.028977854e+03 1.343179651e+03 1.50 3.442292755e+02 8.871388654e+02 1.157069302e+03 1.52 2.999243528e+02 7.669701290e+02 9.996807225e+02 1.54 2.621363610e+02 6.649206831e+02 8.661024129e+02 1.56 2.297909292e+02 5.780281565e+02 7.524466186e+02 1.58 2.020293227e+02 5.038378538e+02 6.555186855e+02 1.60 1.781534118e+02 4.403508736e+02 5.725939611e+02 1.62 1.575819908e+02 3.859358324e+02 5.014577244e+02 1.64 1.398213480e+02 3.392143956e+02 4.403489175e+02 1.66 1.244596044e+02 2.989997317e+02 3.877807047e+02 1.68 1.111419972e+02 2.642774698e+02 3.424488364e+02 1.70 9.952828676e+01 2.342094154e+02 3.032220031e+02 1.72 8.929129838e+01 2.081051179e+02 2.691524703e+02 1.74 8.015870171e+01 1.853758851e+02 2.394713317e+02 1.76 7.193005103e+01 1.655237741e+02 2.135427428e+02 1.78 6.446677923e+01 1.481346031e+02 1.908279328e+02 1.80 5.768760901e+01 1.328596813e+02 1.708881019e+02 1.82 5.154714584e+01 1.193949500e+02 1.533687112e+02 1.84 4.601065990e+01 1.074731605e+02 1.379743426e+02 1.86 4.104277747e+01 9.685803319e+01 1.244452017e+02 1.88 3.660554954e+01 8.734429999e+01 1.125358221e+02 1.90 3.264856112e+01 7.876687050e+01 1.019878464e+02 1.92 2.910092241e+01 7.100354196e+01 9.254015778e+01 1.94 2.587853267e+01 6.396765613e+01 8.399268933e+01 1.96 2.290168439e+01 5.759527806e+01 7.622021731e+01 1.98 2.010923396e+01 5.183430314e+01 6.913075793e+01 2.00 1.746722678e+01 4.663752969e+01 6.264747817e+01 2.02 1.497428966e+01 4.195932072e+01 5.671596203e+01 2.04 1.264471476e+01 3.775045427e+01 5.129444396e+01 2.06 1.048678213e+01 3.395403334e+01 4.634468919e+01 2.08 8.504446442e+00 3.050620132e+01 4.182925886e+01 2.10 6.712589412e+00 2.734355245e+01 3.771271707e+01 2.12 5.125455205e+00 2.441313197e+01 3.396035008e+01 2.14 3.726747762e+00 2.167482345e+01 3.053633108e+01 2.16 2.483925231e+00 1.909817691e+01 2.740225632e+01 2.18 1.369926147e+00 1.666015730e+01 2.452134144e+01 2.20 3.571800307e-01 1.435026452e+01 2.186118731e+01 2.22 -5.864689812e-01 1.217853333e+01 1.939214417e+01 2.24 -1.489908746e+00 1.016803919e+01 1.708828087e+01 2.26 -2.367406087e+00 8.329792893e+00 1.493034339e+01 2.28 -3.189912166e+00 6.653320528e+00 1.290363159e+01 2.30 -3.898636521e+00 5.125167967e+00 1.099477083e+01 2.32 -4.478960907e+00 3.741917646e+00 9.194269806e+00 2.34 -4.950618392e+00 2.502826194e+00 7.504613090e+00 2.36 -5.333802012e+00 1.397166288e+00 5.943609353e+00 2.38 -5.641484220e+00 4.044564560e-01 4.530075640e+00 2.40 -5.883151397e+00 -4.966984535e-01 3.264355673e+00 2.42 -6.070706278e+00 -1.322648999e+00 2.129306378e+00 2.44 -6.217898692e+00 -2.082173443e+00 1.102215895e+00 2.46 -6.335716224e+00 -2.783298690e+00 1.591439745e-01 2.48 -6.431344469e+00 -3.437026425e+00 -7.242819172e-01 2.50 -6.508525013e+00 -4.043171212e+00 -1.568608524e+00 2.52 -6.568714542e+00 -4.578531562e+00 -2.387219586e+00 2.54 -6.613483594e+00 -5.027761086e+00 -3.171358573e+00 2.56 -6.644833540e+00 -5.398814786e+00 -3.875903228e+00 2.58 -6.664542061e+00 -5.705952949e+00 -4.465620954e+00 2.60 -6.673832708e+00 -5.960052660e+00 -4.945804206e+00 2.62 -6.673511038e+00 -6.168257128e+00 -5.337887736e+00 2.64 -6.664157527e+00 -6.335428135e+00 -5.660538000e+00 2.66 -6.646183072e+00 -6.466387693e+00 -5.925247590e+00 2.68 -6.619864479e+00 -6.566969171e+00 -6.138863410e+00 2.70 -6.585352843e+00 -6.642253364e+00 -6.306578924e+00 2.72 -6.542648991e+00 -6.696776187e+00 -6.435106649e+00 2.74 -6.491607439e+00 -6.734315160e+00 -6.531439042e+00 2.76 -6.431926480e+00 -6.757623538e+00 -6.601814702e+00 2.78 -6.363134469e+00 -6.768203195e+00 -6.651760382e+00 2.80 -6.284776014e+00 -6.767212328e+00 -6.686085649e+00 2.82 -6.196875235e+00 -6.755898404e+00 -6.708225644e+00 2.84 -6.100396324e+00 -6.735649589e+00 -6.720319465e+00 2.86 -5.997461788e+00 -6.707686764e+00 -6.724097687e+00 2.88 -5.890799572e+00 -6.672604030e+00 -6.721008793e+00 2.90 -5.782783477e+00 -6.630362465e+00 -6.712210368e+00 2.92 -5.674954359e+00 -6.580930697e+00 -6.698583354e+00 2.94 -5.568196555e+00 -6.525103169e+00 -6.680772495e+00 2.96 -5.463091952e+00 -6.464879941e+00 -6.659186775e+00 2.98 -5.360099815e+00 -6.402837997e+00 -6.633750636e+00 3.00 -5.259582873e+00 -6.340746250e+00 -6.604154517e+00 3.02 -5.161771966e+00 -6.278764087e+00 -6.569992199e+00 3.04 -5.066730977e+00 -6.215817896e+00 -6.530743076e+00 3.06 -4.974368405e+00 -6.150655639e+00 -6.485798105e+00 3.08 -4.884476931e+00 -6.082515289e+00 -6.434450230e+00 3.10 -4.796823162e+00 -6.011269253e+00 -6.375909108e+00 3.12 -4.711261343e+00 -5.937263440e+00 -6.309379163e+00 3.14 -4.627802030e+00 -5.861043854e+00 -6.234402904e+00 3.16 -4.546542269e+00 -5.783267079e+00 -6.151035820e+00 3.18 -4.467428880e+00 -5.704578479e+00 -6.060168831e+00 3.20 -4.390035314e+00 -5.625511470e+00 -5.963823770e+00 3.22 -4.313619801e+00 -5.546457181e+00 -5.864979814e+00 3.24 -4.237520558e+00 -5.467692101e+00 -5.766878981e+00 3.26 -4.161789620e+00 -5.389415512e+00 -5.672216230e+00 3.28 -4.086984513e+00 -5.311769695e+00 -5.582638922e+00 3.30 -4.013827776e+00 -5.234839968e+00 -5.498695952e+00 3.32 -3.942932599e+00 -5.158647543e+00 -5.420103357e+00 3.34 -3.874739614e+00 -5.083141810e+00 -5.346114923e+00 3.36 -3.809594501e+00 -5.008192597e+00 -5.275862462e+00 3.38 -3.747698750e+00 -4.933583918e+00 -5.208590875e+00 3.40 -3.688933067e+00 -4.859014938e+00 -5.143714773e+00 3.42 -3.633034226e+00 -4.784122007e+00 -5.080718868e+00 3.44 -3.579464991e+00 -4.708539517e+00 -5.019045965e+00 3.46 -3.527634667e+00 -4.632005391e+00 -4.958165203e+00 3.48 -3.476954227e+00 -4.554617353e+00 -4.897619764e+00 3.50 -3.426841461e+00 -4.476912929e+00 -4.837021466e+00 3.52 -3.376740099e+00 -4.399458760e+00 -4.776031330e+00 3.54 -3.326112682e+00 -4.322721551e+00 -4.714334205e+00 3.56 -3.274439453e+00 -4.247274947e+00 -4.651613036e+00 3.58 -3.221222230e+00 -4.173924592e+00 -4.587532436e+00 3.60 -3.166046605e+00 -4.103152473e+00 -4.521741893e+00 3.62 -3.108699260e+00 -4.035089995e+00 -4.453906456e+00 3.64 -3.049164978e+00 -3.969550172e+00 -4.383764004e+00 3.66 -2.987807963e+00 -3.906217562e+00 -4.311233564e+00 3.68 -2.925090712e+00 -3.844778100e+00 -4.236800236e+00 3.70 -2.861464812e+00 -3.784818962e+00 -4.161290497e+00 3.72 -2.797348376e+00 -3.725887990e+00 -4.085519813e+00 3.74 -2.733102770e+00 -3.667598717e+00 -4.010122972e+00 3.76 -2.669063987e+00 -3.609610742e+00 -3.935545893e+00 3.78 -2.605545669e+00 -3.551615089e+00 -3.862135307e+00 3.80 -2.542837623e+00 -3.493325486e+00 -3.790019889e+00 3.82 -2.481071804e+00 -3.434506069e+00 -3.718937248e+00 3.84 -2.420270584e+00 -3.375003457e+00 -3.648561598e+00 3.86 -2.360449997e+00 -3.314706178e+00 -3.578551946e+00 3.88 -2.301630314e+00 -3.253578481e+00 -3.508562099e+00 3.90 -2.243831001e+00 -3.191635892e+00 -3.438256245e+00 3.92 -2.187070435e+00 -3.128900370e+00 -3.367329333e+00 3.94 -2.131364582e+00 -3.065398571e+00 -3.295534500e+00 3.96 -2.076725844e+00 -3.001222899e+00 -3.222712494e+00 3.98 -2.023162097e+00 -2.936657412e+00 -3.148819885e+00 4.00 -1.970675653e+00 -2.872056691e+00 -3.073946022e+00 4.02 -1.919262183e+00 -2.807758654e+00 -2.998374164e+00 4.04 -1.868910022e+00 -2.744082152e+00 -2.922908184e+00 4.06 -1.819599473e+00 -2.681310712e+00 -2.848588405e+00 4.08 -1.771301486e+00 -2.619687949e+00 -2.776300033e+00 4.10 -1.723977253e+00 -2.559422197e+00 -2.706718216e+00 4.12 -1.677577830e+00 -2.500706911e+00 -2.640275692e+00 4.14 -1.632042150e+00 -2.443704170e+00 -2.577215863e+00 4.16 -1.587296469e+00 -2.388476204e+00 -2.517639270e+00 4.18 -1.543247427e+00 -2.335037211e+00 -2.461528176e+00 4.20 -1.499747983e+00 -2.283302111e+00 -2.408635065e+00 4.22 -1.456620426e+00 -2.233153570e+00 -2.358560480e+00 4.24 -1.413667988e+00 -2.184474371e+00 -2.310912545e+00 4.26 -1.370668305e+00 -2.137147810e+00 -2.265339806e+00 4.28 -1.327373347e+00 -2.091059278e+00 -2.221539647e+00 4.30 -1.283510929e+00 -2.046108982e+00 -2.179271216e+00 4.32 -1.238775361e+00 -2.002202684e+00 -2.138335413e+00 4.34 -1.192832596e+00 -1.959244358e+00 -2.098556669e+00 4.36 -1.145325694e+00 -1.917134976e+00 -2.059773037e+00 4.38 -1.095905898e+00 -1.875771634e+00 -2.021829557e+00 4.40 -1.044298257e+00 -1.835055821e+00 -1.984588440e+00 4.42 -9.904166703e-01 -1.794945482e+00 -1.948005596e+00 4.44 -9.345384257e-01 -1.755414204e+00 -1.912071613e+00 4.46 -8.773443519e-01 -1.716425483e+00 -1.876774872e+00 4.48 -8.199977825e-01 -1.677931042e+00 -1.842101735e+00 4.50 -7.638149728e-01 -1.639871538e+00 -1.808035734e+00 4.52 -7.100362989e-01 -1.602174645e+00 -1.774558446e+00 4.54 -6.595138776e-01 -1.564756252e+00 -1.741648169e+00 4.56 -6.127595207e-01 -1.527521153e+00 -1.709281383e+00 4.58 -5.699773811e-01 -1.490361193e+00 -1.677430995e+00 4.60 -5.311829965e-01 -1.453157673e+00 -1.646068325e+00 4.62 -4.962722806e-01 -1.415779407e+00 -1.615161372e+00 4.64 -4.650507444e-01 -1.378081561e+00 -1.584677078e+00 4.66 -4.372675518e-01 -1.339908132e+00 -1.554578124e+00 4.68 -4.126263770e-01 -1.301089206e+00 -1.524826109e+00 4.70 -3.908037449e-01 -1.261448147e+00 -1.495377843e+00 4.72 -3.714559060e-01 -1.220809778e+00 -1.466189288e+00 4.74 -3.542322832e-01 -1.179020988e+00 -1.437211243e+00 4.76 -3.387896182e-01 -1.135988963e+00 -1.408393384e+00 4.78 -3.247965620e-01 -1.091726610e+00 -1.379680427e+00 4.80 -3.119435167e-01 -1.046443751e+00 -1.351014631e+00 4.82 -2.999428764e-01 -1.000542845e+00 -1.322334752e+00 4.84 -2.885310403e-01 -9.546712250e-01 -1.293574588e+00 4.86 -2.774761102e-01 -9.095522791e-01 -1.264667088e+00 4.88 -2.665794630e-01 -8.659004526e-01 -1.235538119e+00 4.90 -2.556758952e-01 -8.242880222e-01 -1.206114617e+00 4.92 -2.446349136e-01 -7.850967750e-01 -1.176318945e+00 4.94 -2.333614874e-01 -7.485299303e-01 -1.146074362e+00 4.96 -2.218023916e-01 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