# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2003--Hoyt-J-J-Garvin-J-W-Webb-E-B-Asta-M--Cu-Pb # implementation = 2003--Hoyt-J-J--Cu-Pb--LAMMPS--ipr1 # composition = CuPb3 # 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 -7.838975806e+01 nan nan 0.92 -1.924878259e+01 nan nan 0.94 2.240138827e+01 nan nan 0.96 5.107036695e+01 nan nan 0.98 7.045374739e+01 nan nan 1.00 8.292146451e+01 nan nan 1.02 9.018752985e+01 1.019002725e+01 -3.672175753e+01 1.04 9.392649490e+01 4.000045754e+01 6.742200098e+00 1.06 9.514994696e+01 6.076892641e+01 3.784373160e+01 1.08 9.449065905e+01 7.509564097e+01 6.005550618e+01 1.10 9.263906256e+01 8.453587678e+01 7.550524430e+01 1.12 9.000198316e+01 9.026085200e+01 8.574040641e+01 1.14 8.681774329e+01 9.318941900e+01 9.195865550e+01 1.16 8.328884849e+01 9.415885827e+01 9.534038184e+01 1.18 7.960893904e+01 9.369104514e+01 9.662651310e+01 1.20 7.586687535e+01 9.214583048e+01 9.632543673e+01 1.22 7.211053358e+01 8.983373018e+01 9.490157388e+01 1.24 6.841746717e+01 8.702765320e+01 9.274567160e+01 1.26 6.481700260e+01 8.391716804e+01 9.007918214e+01 1.28 6.132831055e+01 8.060789979e+01 8.703687484e+01 1.30 5.797312255e+01 7.721050784e+01 8.379570950e+01 1.32 5.475206472e+01 7.379751785e+01 8.044271784e+01 1.34 5.166343775e+01 7.041160257e+01 7.703306603e+01 1.36 4.871501819e+01 6.707171499e+01 7.360992887e+01 1.38 4.591285735e+01 6.381092605e+01 7.023340122e+01 1.40 4.325777450e+01 6.063860354e+01 6.692350738e+01 1.42 4.074418414e+01 5.756542381e+01 6.369974153e+01 1.44 3.837188762e+01 5.460169685e+01 6.058241534e+01 1.46 3.613187686e+01 5.175592660e+01 5.758772684e+01 1.48 3.401193593e+01 4.903174158e+01 5.471676571e+01 1.50 3.200551082e+01 4.643179078e+01 5.196300228e+01 1.52 3.010491393e+01 4.396155775e+01 4.932713814e+01 1.54 2.830853232e+01 4.161617332e+01 4.680465778e+01 1.56 2.661554670e+01 3.938922503e+01 4.439163683e+01 1.58 2.502212919e+01 3.727116372e+01 4.208062945e+01 1.60 2.352271306e+01 3.525603134e+01 3.987336101e+01 1.62 2.211320328e+01 3.333860291e+01 3.777400476e+01 1.64 2.078813883e+01 3.151748302e+01 3.578129273e+01 1.66 1.954393975e+01 2.979096322e+01 3.389041066e+01 1.68 1.837899955e+01 2.815669570e+01 3.209896361e+01 1.70 1.728859298e+01 2.661252787e+01 3.040344995e+01 1.72 1.626618069e+01 2.515427704e+01 2.879968754e+01 1.74 1.530564490e+01 2.377610201e+01 2.728392736e+01 1.76 1.439977967e+01 2.247238473e+01 2.585123021e+01 1.78 1.354421785e+01 2.123828733e+01 2.449463022e+01 1.80 1.273502187e+01 2.006946467e+01 2.320854502e+01 1.82 1.196814359e+01 1.896217754e+01 2.198840783e+01 1.84 1.124125730e+01 1.791367010e+01 2.083001299e+01 1.86 1.054977147e+01 1.692296376e+01 1.973106894e+01 1.88 9.890737837e+00 1.598808522e+01 1.868933813e+01 1.90 9.262869150e+00 1.510525864e+01 1.770422682e+01 1.92 8.666468876e+00 1.426992576e+01 1.677348035e+01 1.94 8.100728803e+00 1.348055822e+01 1.589128755e+01 1.96 7.564735758e+00 1.273476381e+01 1.505310395e+01 1.98 7.057060459e+00 1.202839146e+01 1.425522313e+01 2.00 6.577080000e+00 1.135891592e+01 1.349419398e+01 2.02 6.123887722e+00 1.072372044e+01 1.276673135e+01 2.04 5.695402373e+00 1.012031056e+01 1.207006529e+01 2.06 5.290178411e+00 9.546168665e+00 1.140272411e+01 2.08 4.906356227e+00 8.998878132e+00 1.076381345e+01 2.10 4.542486561e+00 8.476349669e+00 1.015272930e+01 2.12 4.197503426e+00 7.977041257e+00 9.569479808e+00 2.14 3.869173873e+00 7.499596370e+00 9.014611700e+00 2.16 3.556682290e+00 7.041450539e+00 8.487448085e+00 2.18 3.258777980e+00 6.601676338e+00 7.985308786e+00 2.20 2.974021580e+00 6.180233749e+00 7.508893888e+00 2.22 2.701561215e+00 5.777066290e+00 7.057364507e+00 2.24 2.441330205e+00 5.392337884e+00 6.629609409e+00 2.26 2.194045714e+00 5.026303643e+00 6.224107790e+00 2.28 1.961645419e+00 4.678199307e+00 5.838914826e+00 2.30 1.743680473e+00 4.347365002e+00 5.472445839e+00 2.32 1.539691389e+00 4.033814187e+00 5.123089573e+00 2.34 1.349277473e+00 3.736930644e+00 4.789346318e+00 2.36 1.171901042e+00 3.456025853e+00 4.469843933e+00 2.38 1.006682053e+00 3.190290857e+00 4.163423683e+00 2.40 8.531290016e-01 2.938645083e+00 3.869273625e+00 2.42 7.104442681e-01 2.699831773e+00 3.587225467e+00 2.44 5.777478750e-01 2.472798801e+00 3.317698315e+00 2.46 4.545850178e-01 2.256486594e+00 3.061652230e+00 2.48 3.402971306e-01 2.049982157e+00 2.818328830e+00 2.50 2.339673125e-01 1.852446955e+00 2.586146566e+00 2.52 1.348346812e-01 1.663303870e+00 2.364872583e+00 2.54 4.315979553e-02 1.482219698e+00 2.154097400e+00 2.56 -4.146847494e-02 1.308508291e+00 1.953439372e+00 2.58 -1.194297769e-01 1.142501927e+00 1.762022052e+00 2.60 1.112892145e+01 9.852103014e-01 1.580356247e+00 2.62 6.744540722e+00 8.370801857e-01 1.408413184e+00 2.64 3.889283358e+00 6.979848216e-01 1.245927081e+00 2.66 1.782267606e+00 5.677467989e-01 1.092478413e+00 2.68 2.857968996e-01 4.461878709e-01 9.478378081e-01 2.70 -7.319930273e-01 3.330896937e-01 8.117410273e-01 2.72 -1.388668717e+00 2.282213120e-01 6.839246415e-01 2.74 -1.785604974e+00 1.313223527e-01 5.640952143e-01 2.76 -2.007267295e+00 4.230342839e-02 4.518732467e-01 2.78 -2.121155993e+00 -2.900410861e-03 3.464054124e-01 2.80 -2.171374609e+00 2.882407762e+00 2.471943146e-01 2.82 -2.190524866e+00 1.540440774e+00 1.538489336e-01 2.84 -2.197663421e+00 7.145937242e+00 6.601208305e-02 2.86 -2.193472457e+00 5.170852817e+00 -1.642255954e-02 2.88 -2.179398683e+00 3.633077544e+00 -9.361840499e-02 2.90 -2.159121690e+00 2.360708966e+00 3.478334173e+00 2.92 -2.137138795e+00 1.289527996e+00 7.926103642e+00 2.94 -2.117434733e+00 3.997737995e-01 5.306966462e+00 2.96 -2.099582555e+00 -3.264912726e-01 3.244636507e+00 2.98 -2.080452015e+00 -9.064732986e-01 1.652554540e+00 3.00 -2.060329130e+00 -1.357066031e+00 4.504310706e-01 3.02 -2.039554714e+00 -1.693037514e+00 -4.354208788e-01 3.04 -2.018436000e+00 -1.928976573e+00 -1.070641184e+00 3.06 -1.997227819e+00 -2.085678653e+00 -1.512427272e+00 3.08 -1.975833793e+00 -2.183187888e+00 -1.809492358e+00 3.10 -1.954173827e+00 -2.238825189e+00 -2.002015787e+00 3.12 -1.932197766e+00 -2.264099554e+00 -2.122193283e+00 3.14 -1.909921897e+00 -2.269123772e+00 -2.194515839e+00 3.16 -1.887367830e+00 -2.262774748e+00 -2.236910170e+00 3.18 -1.864709055e+00 -2.247517902e+00 -2.261738813e+00 3.20 -1.842095517e+00 -2.223601159e+00 -2.277061712e+00 3.22 -1.819441754e+00 -2.192839793e+00 -2.286303155e+00 3.24 -1.796867904e+00 -2.157811493e+00 -2.291505340e+00 3.26 -1.774516937e+00 -2.120663322e+00 -2.293191697e+00 3.28 -1.752542114e+00 -2.083276375e+00 -2.290886073e+00 3.30 -1.731080805e+00 -2.047294738e+00 -2.284216238e+00 3.32 -1.710268364e+00 -2.014045084e+00 -2.273560607e+00 3.34 -1.690225269e+00 -1.984442960e+00 -2.258340790e+00 3.36 -1.671031627e+00 -1.958890603e+00 -2.238612123e+00 3.38 -1.652741758e+00 -1.936873660e+00 -2.214590434e+00 3.40 -1.635326753e+00 -1.915417862e+00 -2.186610820e+00 3.42 -1.618693091e+00 -1.894037317e+00 -2.155135386e+00 3.44 -1.602659499e+00 -1.872838353e+00 -2.120760080e+00 3.46 -1.586951814e+00 -1.851911708e+00 -2.084211537e+00 3.48 -1.571328582e+00 -1.831362901e+00 -2.046453033e+00 3.50 -1.555732683e+00 -1.811300210e+00 -2.009039063e+00 3.52 -1.540162030e+00 -1.791812933e+00 -1.973031050e+00 3.54 -1.524642017e+00 -1.772956998e+00 -1.938407555e+00 3.56 -1.509180426e+00 -1.754765898e+00 -1.905146475e+00 3.58 -1.493750119e+00 -1.737249901e+00 -1.873221258e+00 3.60 -1.478321353e+00 -1.720371825e+00 -1.842583190e+00 3.62 -1.462857808e+00 -1.704060394e+00 -1.813171406e+00 3.64 -1.447327635e+00 -1.688214753e+00 -1.784920902e+00 3.66 -1.431694697e+00 -1.672690260e+00 -1.757768097e+00 3.68 -1.415923993e+00 -1.657313700e+00 -1.731641812e+00 3.70 -1.399974537e+00 -1.641993231e+00 -1.706484327e+00 3.72 -1.383808983e+00 -1.626684557e+00 -1.682249892e+00 3.74 -1.367392040e+00 -1.611350519e+00 -1.658906792e+00 3.76 -1.350683490e+00 -1.595952626e+00 -1.636429219e+00 3.78 -1.333642537e+00 -1.580460237e+00 -1.614827285e+00 3.80 -1.316239654e+00 -1.564851481e+00 -1.594107507e+00 3.82 -1.298439687e+00 -1.549112990e+00 -1.574290561e+00 3.84 -1.280207096e+00 -1.533233832e+00 -1.555416817e+00 3.86 -1.261508175e+00 -1.517212472e+00 -1.537548875e+00 3.88 -1.242310131e+00 -1.501060692e+00 -1.520755781e+00 3.90 -1.222576908e+00 -1.484792419e+00 -1.504968954e+00 3.92 -1.202271383e+00 -1.468418280e+00 -1.489354762e+00 3.94 -1.181358064e+00 -1.451959517e+00 -1.473760851e+00 3.96 -1.159792614e+00 -1.435397302e+00 -1.458278586e+00 3.98 -1.137526766e+00 -1.418696456e+00 -1.442991620e+00 4.00 -1.114518021e+00 -1.401959478e+00 -1.427968784e+00 4.02 -1.090800111e+00 -1.385294041e+00 -1.413276819e+00 4.04 -1.066691144e+00 -1.368711501e+00 -1.398981111e+00 4.06 -1.042277243e+00 -1.352230943e+00 -1.385143985e+00 4.08 -1.017598615e+00 -1.335873624e+00 -1.371819493e+00 4.10 -9.926951070e-01 -1.319649233e+00 -1.359049837e+00 4.12 -9.676086226e-01 -1.303555367e+00 -1.346860470e+00 4.14 -9.423827374e-01 -1.287575508e+00 -1.335257479e+00 4.16 -9.170628329e-01 -1.271662856e+00 -1.324204709e+00 4.18 -8.916927869e-01 -1.255755157e+00 -1.313645135e+00 4.20 -8.663056244e-01 -1.239759043e+00 -1.303480220e+00 4.22 -8.409346025e-01 -1.223549769e+00 -1.293569134e+00 4.24 -8.156091050e-01 -1.206980220e+00 -1.283732240e+00 4.26 -7.903806816e-01 -1.189970317e+00 -1.273853917e+00 4.28 -7.653294298e-01 -1.172668441e+00 -1.263909166e+00 4.30 -7.405399612e-01 -1.155172581e+00 -1.253882888e+00 4.32 -7.160999320e-01 -1.137465410e+00 -1.243760363e+00 4.34 -6.920956608e-01 -1.119534500e+00 -1.233525748e+00 4.36 -6.686304185e-01 -1.101389476e+00 -1.223161185e+00 4.38 -6.457860672e-01 -1.083040078e+00 -1.212646173e+00 4.40 -6.236585059e-01 -1.064504356e+00 -1.201967931e+00 4.42 -6.025081146e-01 -1.045806025e+00 -1.191107798e+00 4.44 -5.826358965e-01 -1.026961209e+00 -1.180046604e+00 4.46 -5.641071387e-01 -1.007992986e+00 -1.168764909e+00 4.48 -5.469687725e-01 -9.889292098e-01 -1.157243680e+00 4.50 -5.311717511e-01 -9.697992001e-01 -1.145460460e+00 4.52 -5.153357933e-01 -9.506368235e-01 -1.133393127e+00 4.54 -4.989049757e-01 -9.314798355e-01 -1.121018807e+00 4.56 -4.816906895e-01 -9.123696996e-01 -1.108313471e+00 4.58 -4.636144197e-01 -8.933506013e-01 -1.095250628e+00 4.60 -4.450100247e-01 -8.744708654e-01 -1.081802931e+00 4.62 -4.258443003e-01 -8.557832680e-01 -1.067934532e+00 4.64 -4.061302296e-01 -8.373563670e-01 -1.053621826e+00 4.66 -3.858805656e-01 -8.192365853e-01 -1.038832073e+00 4.68 -3.651138310e-01 -8.014858770e-01 -1.023530682e+00 4.70 -3.438536317e-01 -7.841690415e-01 -1.007681330e+00 4.72 -3.221383235e-01 -7.673520326e-01 -9.912438646e-01 4.74 -3.000192477e-01 -7.511030886e-01 -9.741756365e-01 4.76 -2.774448084e-01 -7.354974958e-01 -9.564310062e-01 4.78 -2.553073609e-01 -7.202262218e-01 -9.379610861e-01 4.80 -2.333391011e-01 -7.044549784e-01 -9.187118694e-01 4.82 -2.092825317e-01 -6.880505581e-01 -8.986253980e-01 4.84 -1.833521313e-01 -6.709706965e-01 -8.776392622e-01 4.86 -1.594711159e-01 -6.531570946e-01 -8.556711737e-01 4.88 -1.401166894e-01 -6.345668631e-01 -8.326567481e-01 4.90 -1.259744349e-01 -6.151425926e-01 -8.085132204e-01 4.92 -1.170079250e-01 -5.949160525e-01 -7.832531523e-01 4.94 -1.110500321e-01 -5.741537923e-01 -7.572224778e-01 4.96 -1.052226106e-01 -5.530018673e-01 -7.306037274e-01 4.98 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