# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Ta3Zr # 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 2024-03-01 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 2.560741752e+02 nan nan 1.06 2.424592483e+02 nan nan 1.08 2.294876907e+02 nan nan 1.10 2.171309678e+02 nan nan 1.12 2.053617617e+02 2.664581132e+02 nan 1.14 1.941539209e+02 2.534951008e+02 nan 1.16 1.834824119e+02 2.410923009e+02 2.491562034e+02 1.18 1.733232724e+02 2.292270523e+02 2.373895424e+02 1.20 1.636535669e+02 2.178775717e+02 2.261164881e+02 1.22 1.544513438e+02 2.070229209e+02 2.153175580e+02 1.24 1.456955944e+02 1.966429753e+02 2.049740133e+02 1.26 1.373662134e+02 1.867183927e+02 1.950678311e+02 1.28 1.294439610e+02 1.772305843e+02 1.855816775e+02 1.30 1.219104274e+02 1.681616861e+02 1.764988818e+02 1.32 1.147479971e+02 1.594945313e+02 1.678034111e+02 1.34 1.079398164e+02 1.512126244e+02 1.594798469e+02 1.36 1.014697609e+02 1.433001154e+02 1.515133616e+02 1.38 9.532240532e+01 1.357417756e+02 1.438896964e+02 1.40 8.948299393e+01 1.285229739e+02 1.365951400e+02 1.42 8.393741237e+01 1.216296543e+02 1.296165079e+02 1.44 7.867216072e+01 1.150483139e+02 1.229411225e+02 1.46 7.367432763e+01 1.087659821e+02 1.165567940e+02 1.48 6.893156548e+01 1.027701999e+02 1.104518024e+02 1.50 6.443206660e+01 9.704900099e+01 1.046148794e+02 1.52 6.016454045e+01 9.159089252e+01 9.903519132e+01 1.54 5.611819178e+01 8.638483726e+01 9.370232323e+01 1.56 5.228269963e+01 8.142023611e+01 8.860626265e+01 1.58 4.864819728e+01 7.668691137e+01 8.373738462e+01 1.60 4.520525294e+01 7.217509063e+01 7.908643700e+01 1.62 4.194485129e+01 6.787539117e+01 7.464452646e+01 1.64 3.885837583e+01 6.377880509e+01 7.040310487e+01 1.66 3.593759183e+01 5.987668485e+01 6.635395629e+01 1.68 3.317463012e+01 5.616072947e+01 6.248918440e+01 1.70 3.056197150e+01 5.262297113e+01 5.880120046e+01 1.72 2.809243176e+01 4.925576239e+01 5.528271161e+01 1.74 2.575914742e+01 4.605176381e+01 5.192670972e+01 1.76 2.355556192e+01 4.300393201e+01 4.872646060e+01 1.78 2.147541255e+01 4.010550831e+01 4.567549360e+01 1.80 1.951271780e+01 3.735000763e+01 4.276759163e+01 1.82 1.766176529e+01 3.473120792e+01 3.999678157e+01 1.84 1.591710020e+01 3.224313994e+01 3.735732497e+01 1.86 1.427351416e+01 2.988007744e+01 3.484370917e+01 1.88 1.272603463e+01 2.763652773e+01 3.245063868e+01 1.90 1.126991473e+01 2.550722254e+01 3.017302697e+01 1.92 9.900623471e+00 2.348710929e+01 2.800598849e+01 1.94 8.613836395e+00 2.157134268e+01 2.594483102e+01 1.96 7.405426637e+00 1.975527653e+01 2.398504830e+01 1.98 6.271456332e+00 1.803445606e+01 2.212231294e+01 2.00 5.208168405e+00 1.640461033e+01 2.035246961e+01 2.02 4.211978685e+00 1.486164503e+01 1.867152843e+01 2.04 3.279468372e+00 1.340163554e+01 1.707565869e+01 2.06 2.407376809e+00 1.202082027e+01 1.556118272e+01 2.08 1.592594558e+00 1.071559419e+01 1.412457004e+01 2.10 8.321567771e-01 9.482502671e+00 1.276243174e+01 2.12 1.232368714e-01 8.318235551e+00 1.147151502e+01 2.14 -5.368595876e-01 7.219621384e+00 1.024869799e+01 2.16 -1.150700681e+00 6.183621957e+00 9.090984587e+00 2.18 -1.720733722e+00 5.207326991e+00 7.995499803e+00 2.20 -2.249290586e+00 4.287949054e+00 6.959484966e+00 2.22 -2.738592830e+00 3.422818663e+00 5.980293282e+00 2.24 -3.190756583e+00 2.609379578e+00 5.055385504e+00 2.26 -3.607797228e+00 1.845184276e+00 4.182325782e+00 2.28 -3.991633893e+00 1.127889598e+00 3.358777661e+00 2.30 -4.344093742e+00 4.552525607e-01 2.582500228e+00 2.32 -4.666916083e+00 -1.748736654e-01 1.851344412e+00 2.34 -4.961756309e+00 -7.645436260e-01 1.163249411e+00 2.36 -5.230189656e+00 -1.315723302e+00 5.162392699e-01 2.38 -5.473714811e+00 -1.830293689e+00 -9.158043255e-02 2.40 -5.693757362e+00 -2.310054229e+00 -6.620257544e-01 2.42 -5.891673095e+00 -2.756726124e+00 -1.196837452e+00 2.44 -6.068751158e+00 -3.171955503e+00 -1.697683922e+00 2.46 -6.226217078e+00 -3.557316485e+00 -2.166164033e+00 2.48 -6.365235653e+00 -3.914314103e+00 -2.603809851e+00 2.50 -6.486913725e+00 -4.244387136e+00 -3.012089261e+00 2.52 -6.592302817e+00 -4.548910808e+00 -3.392408491e+00 2.54 -6.682401673e+00 -4.829199401e+00 -3.746114535e+00 2.56 -6.758158673e+00 -5.086508756e+00 -4.074497492e+00 2.58 -6.820474157e+00 -5.322038673e+00 -4.378792812e+00 2.60 -6.870202631e+00 -5.536935230e+00 -4.660183457e+00 2.62 -6.908154893e+00 -5.732292996e+00 -4.919801979e+00 2.64 -6.935100058e+00 -5.909157166e+00 -5.158732523e+00 2.66 -6.951767491e+00 -6.068525612e+00 -5.378012746e+00 2.68 -6.958848662e+00 -6.211350848e+00 -5.578635675e+00 2.70 -6.956998919e+00 -6.338541922e+00 -5.761551481e+00 2.72 -6.946839175e+00 -6.450966233e+00 -5.927669194e+00 2.74 -6.928957533e+00 -6.549451271e+00 -6.077858350e+00 2.76 -6.903910827e+00 -6.634786295e+00 -6.212950574e+00 2.78 -6.872226104e+00 -6.707723942e+00 -6.333741103e+00 2.80 -6.834402034e+00 -6.768981766e+00 -6.440990253e+00 2.82 -6.790910262e+00 -6.819243729e+00 -6.535424825e+00 2.84 -6.742196697e+00 -6.859161616e+00 -6.617739461e+00 2.86 -6.688682745e+00 -6.889356408e+00 -6.688597946e+00 2.88 -6.630766484e+00 -6.910419592e+00 -6.748634460e+00 2.90 -6.568823793e+00 -6.922914420e+00 -6.798454785e+00 2.92 -6.503209420e+00 -6.927377117e+00 -6.838637458e+00 2.94 -6.434258013e+00 -6.924318045e+00 -6.869734885e+00 2.96 -6.362285099e+00 -6.914222813e+00 -6.892274415e+00 2.98 -6.287587916e+00 -6.897553346e+00 -6.906759364e+00 3.00 -6.210446396e+00 -6.874748913e+00 -6.913670002e+00 3.02 -6.131124691e+00 -6.846227107e+00 -6.913464509e+00 3.04 -6.049870447e+00 -6.812384793e+00 -6.906579883e+00 3.06 -5.966916796e+00 -6.773599010e+00 -6.893432819e+00 3.08 -5.882482757e+00 -6.730227843e+00 -6.874420555e+00 3.10 -5.796773950e+00 -6.682611248e+00 -6.849921675e+00 3.12 -5.709983267e+00 -6.631071802e+00 -6.820296897e+00 3.14 -5.622291520e+00 -6.575915662e+00 -6.785889814e+00 3.16 -5.533867753e+00 -6.517433150e+00 -6.747027616e+00 3.18 -5.444788868e+00 -6.455899338e+00 -6.704021779e+00 3.20 -5.354901441e+00 -6.391574928e+00 -6.657168728e+00 3.22 -5.265106066e+00 -6.324706828e+00 -6.606750477e+00 3.24 -5.175278861e+00 -6.255528775e+00 -6.553035238e+00 3.26 -5.085411875e+00 -6.184261929e+00 -6.496278008e+00 3.28 -4.995617097e+00 -6.111115442e+00 -6.436721137e+00 3.30 -4.905998886e+00 -6.036287008e+00 -6.374594867e+00 3.32 -4.816654872e+00 -5.959963384e+00 -6.310117853e+00 3.34 -4.727672239e+00 -5.882320895e+00 -6.243497663e+00 3.36 -4.639134372e+00 -5.803525912e+00 -6.174931256e+00 3.38 -4.551118297e+00 -5.723735314e+00 -6.104605447e+00 3.40 -4.463694529e+00 -5.643096933e+00 -6.032697344e+00 3.42 -4.376927918e+00 -5.561749968e+00 -5.959374371e+00 3.44 -4.290877966e+00 -5.479825400e+00 -5.884783037e+00 3.46 -4.205599125e+00 -5.397446372e+00 -5.809056598e+00 3.48 -4.121141076e+00 -5.314728564e+00 -5.732408780e+00 3.50 -4.037549003e+00 -5.231780548e+00 -5.654936838e+00 3.52 -3.954863848e+00 -5.148704126e+00 -5.576764011e+00 3.54 -3.873122553e+00 -5.065594659e+00 -5.498010444e+00 3.56 -3.792358295e+00 -4.982541375e+00 -5.418789525e+00 3.58 -3.712600706e+00 -4.899627669e+00 -5.339208193e+00 3.60 -3.633876080e+00 -4.816931391e+00 -5.259367230e+00 3.62 -3.556207576e+00 -4.734524601e+00 -5.179361540e+00 3.64 -3.479615404e+00 -4.652371122e+00 -5.099280417e+00 3.66 -3.404117005e+00 -4.570071911e+00 -5.019207805e+00 3.68 -3.329727227e+00 -4.488408927e+00 -4.939222542e+00 3.70 -3.256458480e+00 -4.407852708e+00 -4.859398599e+00 3.72 -3.184320893e+00 -4.327876427e+00 -4.779805304e+00 3.74 -3.113322461e+00 -4.248526187e+00 -4.700507564e+00 3.76 -3.043469184e+00 -4.169844419e+00 -4.621566067e+00 3.78 -2.974765194e+00 -4.091870072e+00 -4.543037486e+00 3.80 -2.907212885e+00 -4.014638792e+00 -4.464974670e+00 3.82 -2.840813029e+00 -3.938183101e+00 -4.387426826e+00 3.84 -2.775564886e+00 -3.862532557e+00 -4.310439691e+00 3.86 -2.711466314e+00 -3.787713918e+00 -4.234055707e+00 3.88 -2.648513867e+00 -3.713751288e+00 -4.158314178e+00 3.90 -2.586702889e+00 -3.640666264e+00 -4.083251420e+00 3.92 -2.526027606e+00 -3.568478076e+00 -4.008900918e+00 3.94 -2.466481211e+00 -3.497203713e+00 -3.935293455e+00 3.96 -2.408055944e+00 -3.426858052e+00 -3.862457259e+00 3.98 -2.350743168e+00 -3.357453977e+00 -3.790418123e+00 4.00 -2.294533441e+00 -3.289002495e+00 -3.719199532e+00 4.02 -2.239416583e+00 -3.221512839e+00 -3.648822782e+00 4.04 -2.185381742e+00 -3.154992579e+00 -3.579307093e+00 4.06 -2.132417452e+00 -3.089447715e+00 -3.510669714e+00 4.08 -2.080511694e+00 -3.024882774e+00 -3.442926029e+00 4.10 -2.029651946e+00 -2.961300899e+00 -3.376089656e+00 4.12 -1.979825234e+00 -2.898703934e+00 -3.310172540e+00 4.14 -1.931018181e+00 -2.837092506e+00 -3.245185044e+00 4.16 -1.883217053e+00 -2.776466101e+00 -3.181136034e+00 4.18 -1.836407798e+00 -2.716823140e+00 -3.118030007e+00 4.20 -1.790576088e+00 -2.658161046e+00 -3.055491020e+00 4.22 -1.745707357e+00 -2.600476314e+00 -2.992001812e+00 4.24 -1.701786832e+00 -2.543764570e+00 -2.928660347e+00 4.26 -1.658799571e+00 -2.488020635e+00 -2.870027010e+00 4.28 -1.616730490e+00 -2.433238580e+00 -2.812457822e+00 4.30 -1.575564393e+00 -2.379411782e+00 -2.755848942e+00 4.32 -1.535285999e+00 -2.326532972e+00 -2.700200145e+00 4.34 -1.495879968e+00 -2.274594289e+00 -2.645510321e+00 4.36 -1.457330923e+00 -2.223587323e+00 -2.591777522e+00 4.38 -1.419623473e+00 -2.173503157e+00 -2.538999017e+00 4.40 -1.382742231e+00 -2.124332415e+00 -2.487171340e+00 4.42 -1.346671838e+00 -2.076065295e+00 -2.436290336e+00 4.44 -1.311396976e+00 -2.028691611e+00 -2.386351205e+00 4.46 -1.276902386e+00 -1.982200826e+00 -2.337348546e+00 4.48 -1.243172884e+00 -1.936582086e+00 -2.289276394e+00 4.50 -1.210193374e+00 -1.891824251e+00 -2.242128263e+00 4.52 -1.177948861e+00 -1.847915927e+00 -2.195897177e+00 4.54 -1.146424463e+00 -1.804845494e+00 -2.150575708e+00 4.56 -1.115605424e+00 -1.762601129e+00 -2.106156010e+00 4.58 -1.085477120e+00 -1.721170836e+00 -2.062629845e+00 4.60 -1.056025073e+00 -1.680542467e+00 -2.019988617e+00 4.62 -1.027234955e+00 -1.640703746e+00 -1.978223401e+00 4.64 -9.990925997e-01 -1.601642290e+00 -1.937324964e+00 4.66 -9.715840069e-01 -1.563345627e+00 -1.897283796e+00 4.68 -9.446953495e-01 -1.525801217e+00 -1.858090132e+00 4.70 -9.184129795e-01 -1.488996468e+00 -1.819733972e+00 4.72 -8.927234328e-01 -1.452918754e+00 -1.782205107e+00 4.74 -8.676134341e-01 -1.417555430e+00 -1.745493136e+00 4.76 -8.430699006e-01 -1.382893846e+00 -1.709587486e+00 4.78 -8.190799458e-01 -1.348921363e+00 -1.674477431e+00 4.80 -7.956308827e-01 -1.315625361e+00 -1.640152105e+00 4.82 -7.727111105e-01 -1.282993257e+00 -1.606600524e+00 4.84 -7.550373645e-01 -1.251012512e+00 -1.573811597e+00 4.86 -7.815163559e-01 -1.219670644e+00 -1.541774140e+00 4.88 -8.470970183e-01 -1.188955237e+00 -1.510476892e+00 4.90 -8.288446052e-01 -1.158853951e+00 -1.479908523e+00 4.92 -8.175667679e-01 -1.129354527e+00 -1.450057652e+00 4.94 -8.066132278e-01 -1.100444802e+00 -1.420912852e+00 4.96 -7.959679167e-01 -1.072112709e+00 -1.392462660e+00 4.98 -7.856148388e-01 -1.044346292e+00 -1.364695593e+00 5.00 -7.755381004e-01 -1.017133704e+00 -1.337600149e+00 5.02 -7.657219400e-01 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