# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Ta-Cu # implementation = 2004--Zhou-X-W--Ta-Cu--LAMMPS--ipr1 # 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 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 6.260783286e+02 nan nan 1.02 5.745832086e+02 nan nan 1.04 5.275635524e+02 nan nan 1.06 4.845759630e+02 nan nan 1.08 4.452312821e+02 nan nan 1.10 4.091900712e+02 6.027965451e+02 6.810008576e+02 1.12 3.761524159e+02 5.572029463e+02 6.304043912e+02 1.14 3.458468789e+02 5.152201039e+02 5.837797095e+02 1.16 3.180265509e+02 4.765160305e+02 5.407811874e+02 1.18 2.924716778e+02 4.408034515e+02 5.010961334e+02 1.20 2.689906236e+02 4.078344305e+02 4.644440850e+02 1.22 2.474139116e+02 3.773894592e+02 4.305765398e+02 1.24 2.275857713e+02 3.492686047e+02 3.992718684e+02 1.26 2.093582163e+02 3.232878365e+02 3.703287912e+02 1.28 1.925901808e+02 2.992766065e+02 3.435587202e+02 1.30 1.771506780e+02 2.770789810e+02 3.187844815e+02 1.32 1.629210625e+02 2.565520366e+02 2.958411701e+02 1.34 1.497955177e+02 2.375646694e+02 2.745788273e+02 1.36 1.376795866e+02 2.199958086e+02 2.548629781e+02 1.38 1.264883551e+02 2.037332983e+02 2.365730251e+02 1.40 1.161448653e+02 1.886736891e+02 2.195980291e+02 1.42 1.065794595e+02 1.747219505e+02 2.038340652e+02 1.44 9.772899348e+01 1.617904148e+02 1.891831592e+02 1.46 8.953734748e+01 1.497974169e+02 1.755547393e+02 1.48 8.195469144e+01 1.386649167e+02 1.628664891e+02 1.50 7.493656516e+01 1.283187490e+02 1.510458724e+02 1.52 6.844273039e+01 1.186895902e+02 1.400296976e+02 1.54 6.243571241e+01 1.097146341e+02 1.297620850e+02 1.56 5.688023523e+01 1.013389126e+02 1.201926086e+02 1.58 5.174274127e+01 9.351557857e+01 1.112746141e+02 1.60 4.699138767e+01 8.620537022e+01 1.029648391e+02 1.62 4.259594536e+01 7.937495993e+01 9.522263313e+01 1.64 3.852781328e+01 7.299581164e+01 8.800994660e+01 1.66 3.476012040e+01 6.704249733e+01 8.129046635e+01 1.68 3.126789874e+01 6.149198485e+01 7.502928708e+01 1.70 2.802856879e+01 5.632260646e+01 6.919244323e+01 1.72 2.502232483e+01 5.151366844e+01 6.374721234e+01 1.74 2.223214969e+01 4.704495661e+01 5.866278456e+01 1.76 1.964365745e+01 4.289652266e+01 5.391102860e+01 1.78 1.724454456e+01 3.904839682e+01 4.946701645e+01 1.80 1.502389580e+01 3.548077404e+01 4.530912190e+01 1.82 1.297149966e+01 3.217410349e+01 4.141868994e+01 1.84 1.107745941e+01 2.910942891e+01 3.777960961e+01 1.86 9.331858103e+00 2.626861743e+01 3.437778034e+01 1.88 7.730672590e+00 2.363443525e+01 3.120049297e+01 1.90 6.272100630e+00 2.119067965e+01 2.823602139e+01 1.92 4.945707538e+00 1.892211884e+01 2.547317082e+01 1.94 3.741367617e+00 1.681450709e+01 2.290097523e+01 1.96 2.649362320e+00 1.485456320e+01 2.050848893e+01 1.98 1.660481567e+00 1.303003680e+01 1.828481052e+01 2.00 7.660059034e-01 1.132974530e+01 1.621913777e+01 2.02 -4.240993456e-02 9.743640544e+00 1.430094001e+01 2.04 -7.727740119e-01 8.266509496e+00 1.252008271e+01 2.06 -1.432779268e+00 6.898084916e+00 1.086701460e+01 2.08 -2.029752252e+00 5.631783881e+00 9.332679879e+00 2.10 -2.570524949e+00 4.460610294e+00 7.910871681e+00 2.12 -3.061273589e+00 3.378397832e+00 6.601704362e+00 2.14 -3.507415995e+00 2.379676076e+00 5.397617618e+00 2.16 -3.913553469e+00 1.459499488e+00 4.290496581e+00 2.18 -4.283492047e+00 6.133206810e-01 3.272397056e+00 2.20 -4.620343508e+00 -1.631294148e-01 2.335500306e+00 2.22 -4.926641332e+00 -8.739303098e-01 1.472287460e+00 2.24 -5.204477584e+00 -1.523021987e+00 6.757174677e-01 2.26 -5.455627475e+00 -2.114268540e+00 -6.056638438e-02 2.28 -5.681653636e+00 -2.651529172e+00 -7.420819263e-01 2.30 -5.883969662e+00 -3.138678267e+00 -1.373387427e+00 2.32 -6.063908784e+00 -3.579623712e+00 -1.958155836e+00 2.34 -6.222753375e+00 -3.978285079e+00 -2.499305330e+00 2.36 -6.361754682e+00 -4.338509387e+00 -2.999155791e+00 2.38 -6.482148916e+00 -4.663981814e+00 -3.459644491e+00 2.40 -6.585156029e+00 -4.958120948e+00 -3.882480456e+00 2.42 -6.671965099e+00 -5.223992824e+00 -4.269266291e+00 2.44 -6.743496217e+00 -5.464268530e+00 -4.621562619e+00 2.46 -6.801066257e+00 -5.681233732e+00 -4.940959233e+00 2.48 -6.846056647e+00 -5.876801767e+00 -5.229043093e+00 2.50 -6.879751164e+00 -6.052587436e+00 -5.487440553e+00 2.52 -6.903316746e+00 -6.209964868e+00 -5.717790730e+00 2.54 -6.917796434e+00 -6.350124264e+00 -5.921739581e+00 2.56 -6.924100733e+00 -6.474126288e+00 -6.100933341e+00 2.58 -6.923004495e+00 -6.582943875e+00 -6.257014241e+00 2.60 -6.914944023e+00 -6.677480809e+00 -6.391606875e+00 2.62 -6.899796829e+00 -6.758559593e+00 -6.506318039e+00 2.64 -6.877394361e+00 -6.826858978e+00 -6.602731135e+00 2.66 -6.847605893e+00 -6.883273800e+00 -6.682406337e+00 2.68 -6.810329505e+00 -6.928656457e+00 -6.746874981e+00 2.70 -6.765495788e+00 -6.963917849e+00 -6.797636409e+00 2.72 -6.713072433e+00 -6.989899233e+00 -6.835998605e+00 2.74 -6.653064266e+00 -7.007364615e+00 -6.863206532e+00 2.76 -6.585512848e+00 -7.016997281e+00 -6.880842733e+00 2.78 -6.510490843e+00 -7.019395512e+00 -6.890336504e+00 2.80 -6.428109356e+00 -7.015035263e+00 -6.892928014e+00 2.82 -6.338668807e+00 -7.004058822e+00 -6.889672712e+00 2.84 -6.242163905e+00 -6.986495497e+00 -6.881447054e+00 2.86 -6.138504223e+00 -6.962312381e+00 -6.868967457e+00 2.88 -6.027620405e+00 -6.931442210e+00 -6.852784268e+00 2.90 -5.909455969e+00 -6.893880206e+00 -6.832972736e+00 2.92 -5.783977669e+00 -6.849684002e+00 -6.809385420e+00 2.94 -5.651191867e+00 -6.798970056e+00 -6.781953911e+00 2.96 -5.511165621e+00 -6.741906001e+00 -6.750674680e+00 2.98 -5.364062990e+00 -6.678695534e+00 -6.715592467e+00 3.00 -5.210202515e+00 -6.609573820e+00 -6.676794996e+00 3.02 -5.050054255e+00 -6.534787787e+00 -6.634395678e+00 3.04 -4.884266141e+00 -6.454586758e+00 -6.588525833e+00 3.06 -4.713679888e+00 -6.369264982e+00 -6.539324937e+00 3.08 -4.539319458e+00 -6.279227666e+00 -6.486932656e+00 3.10 -4.362372125e+00 -6.184518401e+00 -6.431479760e+00 3.12 -4.184150555e+00 -6.085150458e+00 -6.373081831e+00 3.14 -4.006018894e+00 -5.981150913e+00 -6.311869961e+00 3.16 -3.829325776e+00 -5.872568372e+00 -6.248059054e+00 3.18 -3.655336236e+00 -5.759489167e+00 -6.181556027e+00 3.20 -3.485152660e+00 -5.642035919e+00 -6.112209132e+00 3.22 -3.319671571e+00 -5.520398150e+00 -6.039863270e+00 3.24 -3.159554446e+00 -5.394860379e+00 -5.964350689e+00 3.26 -3.005220290e+00 -5.265792064e+00 -5.885496354e+00 3.28 -2.856871040e+00 -5.133636831e+00 -5.803129964e+00 3.30 -2.714523694e+00 -4.998897018e+00 -5.717083601e+00 3.32 -2.578053985e+00 -4.862121627e+00 -5.627203203e+00 3.34 -2.447256942e+00 -4.723892298e+00 -5.533374583e+00 3.36 -2.321881961e+00 -4.584778942e+00 -5.435509935e+00 3.38 -2.201677664e+00 -4.445327259e+00 -5.333556003e+00 3.40 -2.086414989e+00 -4.306020653e+00 -5.227476636e+00 3.42 -1.975903317e+00 -4.167259751e+00 -5.117260826e+00 3.44 -1.869991489e+00 -4.029350414e+00 -5.002918025e+00 3.46 -1.768560762e+00 -3.892493670e+00 -4.884470727e+00 3.48 -1.671513643e+00 -3.756785485e+00 -4.761948363e+00 3.50 -1.578754586e+00 -3.622229100e+00 -4.635383278e+00 3.52 -1.490179148e+00 -3.488747991e+00 -4.504812335e+00 3.54 -1.405656379e+00 -3.356199195e+00 -4.370269198e+00 3.56 -1.325031030e+00 -3.224408904e+00 -4.231801503e+00 3.58 -1.248114226e+00 -3.093177549e+00 -4.089463067e+00 3.60 -1.174689538e+00 -2.962309126e+00 -3.943329153e+00 3.62 -1.104524255e+00 -2.831636325e+00 -3.793514812e+00 3.64 -1.037378355e+00 -2.701035379e+00 -3.640188276e+00 3.66 -9.730112174e-01 -2.570446299e+00 -3.483582621e+00 3.68 -9.112021217e-01 -2.439889208e+00 -3.324023827e+00 3.70 -8.517525318e-01 -2.309480378e+00 -3.161940019e+00 3.72 -7.944982111e-01 -2.179433232e+00 -2.997871095e+00 3.74 -7.393136149e-01 -2.050072427e+00 -2.832487962e+00 3.76 -6.861094089e-01 -1.921816359e+00 -2.666568157e+00 3.78 -6.348407022e-01 -1.795185464e+00 -2.501012993e+00 3.80 -5.854975201e-01 -1.670768969e+00 -2.336805491e+00 3.82 -5.381004348e-01 -1.549209772e+00 -2.174991708e+00 3.84 -4.926966601e-01 -1.431176357e+00 -2.016644127e+00 3.86 -4.493502565e-01 -1.317327332e+00 -1.862817401e+00 3.88 -4.081352457e-01 -1.208279603e+00 -1.714504082e+00 3.90 -3.691268942e-01 -1.104578707e+00 -1.572595421e+00 3.92 -3.323961105e-01 -1.006675562e+00 -1.437849655e+00 3.94 -2.980014846e-01 -9.149017943e-01 -1.310855060e+00 3.96 -2.659877479e-01 -8.294742762e-01 -1.192037852e+00 3.98 -2.363746095e-01 -7.504725201e-01 -1.081627849e+00 4.00 -2.091597455e-01 -6.778650083e-01 -9.796900225e-01 4.02 -1.843141079e-01 -6.115097451e-01 -8.861276032e-01 4.04 -1.617822151e-01 -5.511754114e-01 -8.007071272e-01 4.06 -1.414813279e-01 -4.965550452e-01 -7.230786089e-01 4.08 -1.233083602e-01 -4.472924806e-01 -6.528100110e-01 4.10 -1.071394612e-01 -4.029940000e-01 -5.894051677e-01 4.12 -9.283559359e-02 -3.632490183e-01 -5.323341243e-01 4.14 -8.024818449e-02 -3.276423906e-01 -4.810486743e-01 4.16 -6.922445874e-02 -2.957651063e-01 -4.350022340e-01 4.18 -5.961162964e-02 -2.672254126e-01 -3.936631924e-01 4.20 -5.126044785e-02 -2.416512608e-01 -3.565229356e-01 4.22 -4.402926279e-02 -2.187000366e-01 -3.231095967e-01 4.24 -3.778514669e-02 -1.980573577e-01 -2.929860268e-01 4.26 -3.240599019e-02 -1.794399557e-01 -2.657560774e-01 4.28 -2.778006377e-02 -1.625947278e-01 -2.410649094e-01 4.30 -2.380764626e-02 -1.473006455e-01 -2.186021140e-01 4.32 -2.040088356e-02 -1.333655065e-01 -1.980963072e-01 4.34 -1.748233278e-02 -1.206268636e-01 -1.793177259e-01 4.36 -1.498380687e-02 -1.089481113e-01 -1.620724412e-01 4.38 -1.284578214e-02 -9.821636995e-02 -1.462005858e-01 4.40 -1.101676087e-02 -8.834082846e-02 -1.315745126e-01 4.42 -9.452176597e-03 -7.924820221e-02 -1.180913131e-01 4.44 -8.113757693e-03 -7.088090677e-02 -1.056706688e-01 4.46 -6.968559097e-03 -6.319309473e-02 -9.424769718e-02 4.48 -5.988428562e-03 -5.614813306e-02 -8.377062680e-02 4.50 -5.149245301e-03 -4.971433460e-02 -7.419471292e-02 4.52 -4.430435021e-03 -4.386316479e-02 -6.547988218e-02 4.54 -3.814426129e-03 -3.856654741e-02 -5.758616943e-02 4.56 -3.286228879e-03 -3.379601844e-02 -5.047297186e-02 4.58 -2.833068250e-03 -2.952151582e-02 -4.409660588e-02 4.60 -2.444034707e-03 -2.571129728e-02 -3.841072326e-02 4.62 -2.109861208e-03 -2.233196791e-02 -3.336669396e-02 4.64 -1.822615109e-03 -1.934893406e-02 -2.891331873e-02 4.66 -1.575547662e-03 -1.672792546e-02 -2.499906677e-02 4.68 -1.362892053e-03 -1.443478222e-02 -2.157355772e-02 4.70 -1.179734919e-03 -1.243617476e-02 -1.858743650e-02 4.72 -1.021871591e-03 -1.070017233e-02 -1.599328934e-02 4.74 -8.857208187e-04 -9.196779458e-03 -1.374648951e-02 4.76 -7.682157175e-04 -7.898134030e-03 -1.180552702e-02 4.78 -6.667312645e-04 -6.778744205e-03 -1.013238660e-02 4.80 -5.790247180e-04 -5.815627325e-03 -8.692770834e-03 4.82 -5.031721743e-04 -4.988146574e-03 -7.455867132e-03 4.84 -4.375296928e-04 -4.278061073e-03 -6.394430318e-03 4.86 -3.806836027e-04 -3.669245170e-03 -5.484368105e-03 4.88 -3.314234644e-04 -3.147605309e-03 -4.704619650e-03 4.90 -2.887071421e-04 -2.700845298e-03 -4.036807697e-03 4.92 -2.516426486e-04 -2.318327245e-03 -3.465031430e-03 4.94 -2.194615510e-04 -1.990846645e-03 -2.975531747e-03 4.96 -1.915019052e-04 -1.710466268e-03 -2.556443016e-03 4.98 -1.671951959e-04 -1.470377173e-03 -2.197586134e-03 5.00 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