# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C # implementation = 2021--Plummer-G--Ti-Al-C--LAMMPS--ipr1 # composition = Al3Ti # 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 8.219216715e+02 nan nan 0.80 7.489017063e+02 nan nan 0.82 6.830857331e+02 nan nan 0.84 6.240675988e+02 nan nan 0.86 5.709426505e+02 7.899180134e+02 nan 0.88 5.234285298e+02 7.256312247e+02 8.045933516e+02 0.90 4.803867057e+02 6.675546589e+02 7.412186075e+02 0.92 4.412277155e+02 6.153000457e+02 6.835979509e+02 0.94 4.055209752e+02 5.679001788e+02 6.312567384e+02 0.96 3.729279930e+02 5.244396356e+02 5.835942756e+02 0.98 3.431054391e+02 4.845346977e+02 5.399064279e+02 1.00 3.156986350e+02 4.479413514e+02 4.996918391e+02 1.02 2.905072686e+02 4.142186904e+02 4.625758132e+02 1.04 2.673936005e+02 3.829742941e+02 4.285029830e+02 1.06 2.461473939e+02 3.542583340e+02 3.972712247e+02 1.08 2.266894830e+02 3.279271703e+02 3.684518500e+02 1.10 2.090543623e+02 3.037542321e+02 3.418812597e+02 1.12 1.931157360e+02 2.816640149e+02 3.174579753e+02 1.14 1.785675723e+02 2.613708352e+02 2.950000705e+02 1.16 1.651589705e+02 2.428039053e+02 2.742593995e+02 1.18 1.527409316e+02 2.257484219e+02 2.550094436e+02 1.20 1.411844951e+02 2.099531870e+02 2.371259277e+02 1.22 1.303419210e+02 1.952513656e+02 2.206145175e+02 1.24 1.201717728e+02 1.815543666e+02 2.052979123e+02 1.26 1.106786884e+02 1.687385968e+02 1.910775430e+02 1.28 1.018212087e+02 1.567474084e+02 1.779577266e+02 1.30 9.359148271e+01 1.455015033e+02 1.657804171e+02 1.32 8.601356110e+01 1.350092208e+02 1.544079698e+02 1.34 7.900345352e+01 1.252933858e+02 1.437361704e+02 1.36 7.255377170e+01 1.162828316e+02 1.337443767e+02 1.38 6.664360972e+01 1.078641565e+02 1.243524433e+02 1.40 6.127525000e+01 9.995570581e+01 1.155749466e+02 1.42 5.643028933e+01 9.256819268e+01 1.074297741e+02 1.44 5.201890310e+01 8.570448933e+01 9.990156601e+01 1.46 4.796285569e+01 7.929194395e+01 9.288200687e+01 1.48 4.423677840e+01 7.334337602e+01 8.632473702e+01 1.50 4.074069096e+01 6.783886676e+01 8.024849445e+01 1.52 3.743910530e+01 6.275637255e+01 7.466238129e+01 1.54 3.432982429e+01 5.806537547e+01 6.953133601e+01 1.56 3.139880988e+01 5.376601228e+01 6.470327543e+01 1.58 2.863141609e+01 4.983786286e+01 6.012868002e+01 1.60 2.603345529e+01 4.621990925e+01 5.580956041e+01 1.62 2.361116641e+01 4.287878250e+01 5.174471963e+01 1.64 2.137004547e+01 3.974818670e+01 4.793960878e+01 1.66 1.931069131e+01 3.681909787e+01 4.438612856e+01 1.68 1.741840436e+01 3.408473206e+01 4.105873085e+01 1.70 1.567608779e+01 3.152400389e+01 3.795913752e+01 1.72 1.408459848e+01 2.912459497e+01 3.507691508e+01 1.74 1.262640339e+01 2.687641236e+01 3.237932940e+01 1.76 1.127081279e+01 2.476148975e+01 2.984447626e+01 1.78 1.001628321e+01 2.276025285e+01 2.747552142e+01 1.80 8.859843627e+00 2.086756867e+01 2.527433327e+01 1.82 7.793662399e+00 1.906134279e+01 2.322923848e+01 1.84 6.798479841e+00 1.732292811e+01 2.129914233e+01 1.86 5.858467630e+00 1.565665583e+01 1.947989950e+01 1.88 4.953509268e+00 1.406741743e+01 1.776550914e+01 1.90 4.085321987e+00 1.256064363e+01 1.615678630e+01 1.92 3.254561155e+00 1.113939331e+01 1.465572960e+01 1.94 2.463372718e+00 9.804196810e+00 1.326339358e+01 1.96 1.713614145e+00 8.560684096e+00 1.197722146e+01 1.98 1.007331999e+00 7.414526282e+00 1.079271140e+01 2.00 3.482063310e-01 6.367840335e+00 9.703722799e+00 2.02 -2.592488416e-01 5.412096615e+00 8.683432569e+00 2.04 -8.175646778e-01 4.541327792e+00 7.712561634e+00 2.06 -1.330291907e+00 3.751965737e+00 6.775702265e+00 2.08 -1.791822132e+00 3.046889582e+00 5.874079384e+00 2.10 -2.196222134e+00 2.426616130e+00 5.009231561e+00 2.12 -2.538302456e+00 1.882062900e+00 4.183069250e+00 2.14 -2.815009343e+00 1.365817951e+00 3.397907792e+00 2.16 -3.026414411e+00 8.698761954e-01 2.656451744e+00 2.18 -3.197112909e+00 3.946454236e-01 1.961727940e+00 2.20 -3.351068507e+00 -5.968216949e-02 1.316926510e+00 2.22 -3.489606532e+00 -4.930810878e-01 7.203972516e-01 2.24 -3.613863143e+00 -9.056089346e-01 1.721689438e-01 2.26 -3.724324971e+00 -1.297295408e+00 -3.243088116e-01 2.28 -3.821181134e+00 -1.668015209e+00 -7.660443959e-01 2.30 -3.905335632e+00 -2.017361176e+00 -1.151075633e+00 2.32 -3.977648266e+00 -2.344539276e+00 -1.479023605e+00 2.34 -4.038929090e+00 -2.648311307e+00 -1.753156832e+00 2.36 -4.089941110e+00 -2.927011993e+00 -1.998921428e+00 2.38 -4.131402856e+00 -3.178657918e+00 -2.224413836e+00 2.40 -4.163990807e+00 -3.400554039e+00 -2.430639644e+00 2.42 -4.188341692e+00 -3.590508312e+00 -2.618596294e+00 2.44 -4.205054669e+00 -3.747442933e+00 -2.789319874e+00 2.46 -4.214693385e+00 -3.871201005e+00 -2.946857841e+00 2.48 -4.217787929e+00 -3.963437133e+00 -3.093656515e+00 2.50 -4.214836684e+00 -4.039402028e+00 -3.230134142e+00 2.52 -4.206308072e+00 -4.105215284e+00 -3.356742342e+00 2.54 -4.192642214e+00 -4.161521681e+00 -3.473952356e+00 2.56 -4.174252499e+00 -4.208931257e+00 -3.582236167e+00 2.58 -4.151527067e+00 -4.248021068e+00 -3.682044030e+00 2.60 -4.124830215e+00 -4.279336864e+00 -3.773780285e+00 2.62 -4.094503728e+00 -4.303394676e+00 -3.857779627e+00 2.64 -4.060868136e+00 -4.320682332e+00 -3.934286301e+00 2.66 -4.024223908e+00 -4.331660894e+00 -4.003438844e+00 2.68 -3.984852579e+00 -4.336766021e+00 -4.065262943e+00 2.70 -3.943017814e+00 -4.336409272e+00 -4.119674631e+00 2.72 -3.898966423e+00 -4.330979336e+00 -4.166495307e+00 2.74 -3.852929309e+00 -4.320843208e+00 -4.205478863e+00 2.76 -3.805122379e+00 -4.306347301e+00 -4.236119428e+00 2.78 -3.755747395e+00 -4.287804857e+00 -4.257503036e+00 2.80 -3.704992782e+00 -4.263554126e+00 -4.269494187e+00 2.82 -3.652895946e+00 -4.232560927e+00 -4.272140862e+00 2.84 -3.597049270e+00 -4.195252669e+00 -4.265655370e+00 2.86 -3.536699180e+00 -4.152091528e+00 -4.250467435e+00 2.88 -3.470857328e+00 -4.103571167e+00 -4.229957620e+00 2.90 -3.393290658e+00 -4.050212936e+00 -4.206248324e+00 2.92 -3.303567615e+00 -3.992561565e+00 -4.179582920e+00 2.94 -3.202297581e+00 -3.931180353e+00 -4.150191427e+00 2.96 -3.090177033e+00 -3.866645869e+00 -4.118291172e+00 2.98 -2.968000037e+00 -3.799542198e+00 -4.084087414e+00 3.00 -2.836667918e+00 -3.730196824e+00 -4.047773950e+00 3.02 -2.697198158e+00 -3.658525162e+00 -4.009533676e+00 3.04 -2.550732567e+00 -3.585072967e+00 -3.969539139e+00 3.06 -2.398544727e+00 -3.510433255e+00 -3.927953050e+00 3.08 -2.242046501e+00 -3.435204050e+00 -3.884928777e+00 3.10 -2.082793065e+00 -3.359978162e+00 -3.840610815e+00 3.12 -1.922485405e+00 -3.285332657e+00 -3.795135236e+00 3.14 -1.762968474e+00 -3.211818187e+00 -3.748630111e+00 3.16 -1.606222272e+00 -3.139948398e+00 -3.701215915e+00 3.18 -1.454342111e+00 -3.070189627e+00 -3.653005919e+00 3.20 -1.309503572e+00 -3.002951161e+00 -3.604106550e+00 3.22 -1.173907599e+00 -2.937574524e+00 -3.553287523e+00 3.24 -1.049702608e+00 -2.870229077e+00 -3.495278633e+00 3.26 -9.388838454e-01 -2.800755471e+00 -3.429851852e+00 3.28 -8.431757704e-01 -2.729446589e+00 -3.357424074e+00 3.30 -7.639082645e-01 -2.656571819e+00 -3.278457256e+00 3.32 -6.985841180e-01 -2.580783419e+00 -3.193456325e+00 3.34 -6.446586648e-01 -2.501524691e+00 -3.102966884e+00 3.36 -6.024245614e-01 -2.419245517e+00 -3.007572722e+00 3.38 -5.719044015e-01 -2.334420644e+00 -2.907893154e+00 3.40 -5.528365012e-01 -2.247551438e+00 -2.804580209e+00 3.42 -5.418095868e-01 -2.159167962e+00 -2.698315671e+00 3.44 -5.312707279e-01 -2.069830932e+00 -2.589808001e+00 3.46 -5.203304108e-01 -1.979083354e+00 -2.478849282e+00 3.48 -5.071882722e-01 -1.883900720e+00 -2.362873941e+00 3.50 -4.918470322e-01 -1.784720127e+00 -2.242304914e+00 3.52 -4.744866341e-01 -1.682144625e+00 -2.117886989e+00 3.54 -4.552986533e-01 -1.576759387e+00 -1.990410585e+00 3.56 -4.344849735e-01 -1.469400442e+00 -1.860714940e+00 3.58 -4.122564966e-01 -1.360940053e+00 -1.729689883e+00 3.60 -3.888318531e-01 -1.252282188e+00 -1.598275784e+00 3.62 -3.644360817e-01 -1.144356069e+00 -1.467461164e+00 3.64 -3.392992487e-01 -1.038107610e+00 -1.338277490e+00 3.66 -3.136549773e-01 -9.344886619e-01 -1.211790738e+00 3.68 -2.877388622e-01 -8.344440644e-01 -1.089089471e+00 3.70 -2.617867475e-01 -7.388967155e-01 -9.712694918e-01 3.72 -2.360328504e-01 -6.487310140e-01 -8.594154488e-01 3.74 -2.107077212e-01 -5.647752229e-01 -7.545802114e-01 3.76 -1.860360376e-01 -4.877834424e-01 -6.577630983e-01 3.78 -1.622342398e-01 -4.184179815e-01 -5.698881589e-01 3.80 -1.395080301e-01 -3.572329347e-01 -4.917834818e-01 3.82 -1.180497682e-01 -3.034514026e-01 -4.224206747e-01 3.84 -9.803581367e-02 -2.532461270e-01 -3.563985597e-01 3.86 -7.962387993e-02 -2.066898868e-01 -2.939507664e-01 3.88 -6.295047987e-02 -1.641873739e-01 -2.358415491e-01 3.90 -4.812855599e-02 -1.260998429e-01 -1.828180322e-01 3.92 -3.524539631e-02 -9.273586109e-02 -1.355845146e-01 3.94 -2.436094139e-02 -6.434145583e-02 -9.477238610e-02 3.96 -1.550658368e-02 -4.109024222e-02 -6.090729392e-02 3.98 -8.684549357e-03 -2.307436071e-02 -3.437620785e-02 4.00 -3.867932745e-03 -1.029724360e-02 -1.539788283e-02 4.02 -1.001426444e-03 -2.669284592e-03 -4.000630123e-03 4.04 -2.756703593e-06 -7.351200394e-06 -1.102677506e-05 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 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