# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Hf3Ti # 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 -9.622636729e+00 nan nan 0.92 -4.447271528e+00 nan nan 0.94 2.006809405e-01 nan nan 0.96 4.358893148e+00 nan nan 0.98 8.062778799e+00 -7.666932762e+00 nan 1.00 1.134561448e+01 -2.927893869e+00 nan 1.02 1.423865521e+01 1.359047738e+00 -1.114232192e+01 1.04 1.677124423e+01 5.223974378e+00 -6.934057640e+00 1.06 1.897091720e+01 8.695285984e+00 -3.097341953e+00 1.08 2.086350128e+01 1.179978477e+01 3.908926662e-01 1.10 2.247320897e+01 1.456275609e+01 3.552512514e+00 1.12 2.382272744e+01 1.700804548e+01 6.408238850e+00 1.14 2.493330312e+01 1.915813187e+01 8.977701468e+00 1.16 2.582482206e+01 2.103419759e+01 1.127949022e+01 1.18 2.651588616e+01 2.265619490e+01 1.333120411e+01 1.20 2.702388546e+01 2.404290933e+01 1.514949820e+01 1.22 2.736506673e+01 2.521202016e+01 1.675012869e+01 1.24 2.755459852e+01 2.618015782e+01 1.814799572e+01 1.26 2.760663278e+01 2.696295862e+01 1.935718450e+01 1.28 2.753436334e+01 2.757511690e+01 2.039100459e+01 1.30 2.735008129e+01 2.803043456e+01 2.126202733e+01 1.32 2.706522743e+01 2.834186824e+01 2.198212169e+01 1.34 2.669044201e+01 2.852157429e+01 2.256248860e+01 1.36 2.623561185e+01 2.858095137e+01 2.301369353e+01 1.38 2.570991494e+01 2.853068118e+01 2.334569785e+01 1.40 2.512186266e+01 2.838076705e+01 2.356788863e+01 1.42 2.447933975e+01 2.814057069e+01 2.368910713e+01 1.44 2.378964215e+01 2.781884712e+01 2.371767605e+01 1.46 2.305951277e+01 2.742377792e+01 2.366142548e+01 1.48 2.229517533e+01 2.696300271e+01 2.352771767e+01 1.50 2.150236642e+01 2.644364925e+01 2.332347078e+01 1.52 2.068636572e+01 2.587236185e+01 2.305518139e+01 1.54 1.985202463e+01 2.525532849e+01 2.272894608e+01 1.56 1.900379330e+01 2.459830653e+01 2.235048202e+01 1.58 1.814574616e+01 2.390664705e+01 2.192514650e+01 1.60 1.728160605e+01 2.318531815e+01 2.145795571e+01 1.62 1.641476700e+01 2.243892686e+01 2.095360252e+01 1.64 1.554831571e+01 2.167174003e+01 2.041647350e+01 1.66 1.468505183e+01 2.088770418e+01 1.985066513e+01 1.68 1.382750711e+01 2.009046425e+01 1.925999921e+01 1.70 1.297796345e+01 1.928338143e+01 1.864803762e+01 1.72 1.213846987e+01 1.846954988e+01 1.801809633e+01 1.74 1.131085858e+01 1.765181290e+01 1.737325868e+01 1.76 1.049675994e+01 1.683277822e+01 1.671638821e+01 1.78 9.697616454e+00 1.601483236e+01 1.605014068e+01 1.80 8.914696535e+00 1.520015426e+01 1.537697559e+01 1.82 8.149107168e+00 1.439072818e+01 1.469916723e+01 1.84 7.401805759e+00 1.358835590e+01 1.401881501e+01 1.86 6.673611783e+00 1.279466828e+01 1.333785345e+01 1.88 5.965217298e+00 1.201113620e+01 1.265806163e+01 1.90 5.277195995e+00 1.123908092e+01 1.198107209e+01 1.92 4.610012407e+00 1.047968383e+01 1.130837947e+01 1.94 3.964030581e+00 9.733995748e+00 1.064134853e+01 1.96 3.339522231e+00 9.002945637e+00 9.981221860e+00 1.98 2.736674365e+00 8.287349037e+00 9.329126990e+00 2.00 2.155596442e+00 7.587915727e+00 8.686083526e+00 2.02 1.596327069e+00 6.905256998e+00 8.053009869e+00 2.04 1.058840265e+00 6.239892622e+00 7.430729487e+00 2.06 5.430513295e-01 5.592257404e+00 6.819976839e+00 2.08 4.882231567e-02 4.962707370e+00 6.221403010e+00 2.10 -4.240328495e-01 4.351525601e+00 5.635581056e+00 2.12 -8.757435913e-01 3.758927725e+00 5.063011064e+00 2.14 -1.306578232e+00 3.185067090e+00 4.504124950e+00 2.16 -1.716839842e+00 2.630039640e+00 3.959291010e+00 2.18 -2.106862375e+00 2.093888492e+00 3.428818220e+00 2.20 -2.477007071e+00 1.576608249e+00 2.912960317e+00 2.22 -2.827659121e+00 1.078149053e+00 2.411919654e+00 2.24 -3.159224560e+00 5.984203847e-01 1.925850849e+00 2.26 -3.472127377e+00 1.372946858e-01 1.454864269e+00 2.28 -3.766806757e+00 -3.053890388e-01 9.990294835e-01 2.30 -4.043714693e+00 -7.298222963e-01 5.583781765e-01 2.32 -4.303313765e+00 -1.136224301e+00 1.329069545e-01 2.34 -4.546075032e+00 -1.524839213e+00 -2.774199059e-01 2.36 -4.772476099e+00 -1.895933548e+00 -6.726678614e-01 2.38 -4.982999323e+00 -2.249793757e+00 -1.052929651e+00 2.40 -5.178130181e+00 -2.586721984e+00 -1.418322991e+00 2.42 -5.358355767e+00 -2.907028479e+00 -1.768988402e+00 2.44 -5.524163414e+00 -3.211036581e+00 -2.105087161e+00 2.46 -5.676039439e+00 -3.499082934e+00 -2.426799378e+00 2.48 -5.814463271e+00 -3.771515636e+00 -2.734322184e+00 2.50 -5.939897899e+00 -4.028692519e+00 -3.027868034e+00 2.52 -6.052802224e+00 -4.270979545e+00 -3.307663108e+00 2.54 -6.153632879e+00 -4.498751109e+00 -3.573945812e+00 2.56 -6.242843223e+00 -4.712412180e+00 -3.826965374e+00 2.58 -6.320882435e+00 -4.912386867e+00 -4.066980531e+00 2.60 -6.388195432e+00 -5.099096503e+00 -4.294258293e+00 2.62 -6.445244589e+00 -5.272958570e+00 -4.509072796e+00 2.64 -6.492546296e+00 -5.434386204e+00 -4.711704221e+00 2.66 -6.530642174e+00 -5.583787741e+00 -4.902437794e+00 2.68 -6.560052110e+00 -5.721566317e+00 -5.081562848e+00 2.70 -6.581272746e+00 -5.848119492e+00 -5.249371953e+00 2.72 -6.594778426e+00 -5.963838929e+00 -5.406160102e+00 2.74 -6.601022094e+00 -6.069110095e+00 -5.552223961e+00 2.76 -6.600436167e+00 -6.164312354e+00 -5.687860637e+00 2.78 -6.593433370e+00 -6.249823774e+00 -5.813359429e+00 2.80 -6.580407539e+00 -6.326019026e+00 -5.929004091e+00 2.82 -6.561734394e+00 -6.393264628e+00 -6.035079210e+00 2.84 -6.537772280e+00 -6.451918770e+00 -6.131869737e+00 2.86 -6.508862984e+00 -6.502331277e+00 -6.219660388e+00 2.88 -6.475332463e+00 -6.544843599e+00 -6.298735083e+00 2.90 -6.437490394e+00 -6.579788803e+00 -6.369376431e+00 2.92 -6.395632747e+00 -6.607491592e+00 -6.431865260e+00 2.94 -6.350041263e+00 -6.628276407e+00 -6.486492298e+00 2.96 -6.300984091e+00 -6.642485523e+00 -6.533584875e+00 2.98 -6.248716451e+00 -6.650454508e+00 -6.573469665e+00 3.00 -6.193481182e+00 -6.652506197e+00 -6.606463243e+00 3.02 -6.135509251e+00 -6.648951114e+00 -6.632872312e+00 3.04 -6.075020260e+00 -6.640087873e+00 -6.652993935e+00 3.06 -6.012222922e+00 -6.626203577e+00 -6.667115750e+00 3.08 -5.947315520e+00 -6.607574193e+00 -6.675516201e+00 3.10 -5.880486352e+00 -6.584464921e+00 -6.678464749e+00 3.12 -5.811914153e+00 -6.557130559e+00 -6.676222090e+00 3.14 -5.741768508e+00 -6.525815841e+00 -6.669040369e+00 3.16 -5.670210237e+00 -6.490755779e+00 -6.657163389e+00 3.18 -5.597391818e+00 -6.452176099e+00 -6.640826979e+00 3.20 -5.523460186e+00 -6.410300058e+00 -6.620268961e+00 3.22 -5.448558144e+00 -6.365351591e+00 -6.595733598e+00 3.24 -5.372820798e+00 -6.317545217e+00 -6.567456212e+00 3.26 -5.296375566e+00 -6.267085484e+00 -6.535662113e+00 3.28 -5.219342529e+00 -6.214167376e+00 -6.500566979e+00 3.30 -5.141834767e+00 -6.158976698e+00 -6.462377215e+00 3.32 -5.063958693e+00 -6.101690453e+00 -6.421290313e+00 3.34 -4.985814356e+00 -6.042477201e+00 -6.377495188e+00 3.36 -4.907495743e+00 -5.981497403e+00 -6.331172503e+00 3.38 -4.829091066e+00 -5.918903760e+00 -6.282494989e+00 3.40 -4.750683032e+00 -5.854841523e+00 -6.231627744e+00 3.42 -4.672349106e+00 -5.789448809e+00 -6.178728531e+00 3.44 -4.594161764e+00 -5.722856892e+00 -6.123948056e+00 3.46 -4.516188729e+00 -5.655190488e+00 -6.067430241e+00 3.48 -4.438493204e+00 -5.586568031e+00 -6.009325998e+00 3.50 -4.361134091e+00 -5.517101931e+00 -5.950105283e+00 3.52 -4.284166201e+00 -5.446898829e+00 -5.890729428e+00 3.54 -4.207640453e+00 -5.376059839e+00 -5.829848107e+00 3.56 -4.131604071e+00 -5.304680783e+00 -5.766588563e+00 3.58 -4.056100765e+00 -5.232852411e+00 -5.702325600e+00 3.60 -3.981170907e+00 -5.160660622e+00 -5.637162497e+00 3.62 -3.906851703e+00 -5.088186664e+00 -5.571197601e+00 3.64 -3.833177348e+00 -5.015507342e+00 -5.504524526e+00 3.66 -3.760179186e+00 -4.942695200e+00 -5.437232333e+00 3.68 -3.687885855e+00 -4.869818711e+00 -5.369405718e+00 3.70 -3.616323424e+00 -4.796942449e+00 -5.301125183e+00 3.72 -3.545515535e+00 -4.724127263e+00 -5.232467202e+00 3.74 -3.475483525e+00 -4.651430437e+00 -5.163504385e+00 3.76 -3.406246551e+00 -4.578905846e+00 -5.094305633e+00 3.78 -3.337821709e+00 -4.506604110e+00 -5.024936288e+00 3.80 -3.270224142e+00 -4.434572732e+00 -4.955458276e+00 3.82 -3.203467150e+00 -4.362856244e+00 -4.885930248e+00 3.84 -3.137562294e+00 -4.291496334e+00 -4.816407713e+00 3.86 -3.072519486e+00 -4.220531980e+00 -4.746943166e+00 3.88 -3.008347092e+00 -4.149999565e+00 -4.677586214e+00 3.90 -2.945052012e+00 -4.079933003e+00 -4.608383694e+00 3.92 -2.882639769e+00 -4.010363845e+00 -4.539379788e+00 3.94 -2.821114591e+00 -3.941321395e+00 -4.470616135e+00 3.96 -2.760479484e+00 -3.872832808e+00 -4.402131937e+00 3.98 -2.700736309e+00 -3.804923192e+00 -4.333964063e+00 4.00 -2.641885850e+00 -3.737615707e+00 -4.266147145e+00 4.02 -2.583969743e+00 -3.670931654e+00 -4.198713674e+00 4.04 -2.524822876e+00 -3.604890565e+00 -4.131694095e+00 4.06 -2.379464590e+00 -3.539510287e+00 -4.065116890e+00 4.08 -1.658994409e+00 -3.474807065e+00 -3.999008666e+00 4.10 -1.574560737e+00 -3.410795617e+00 -3.933394237e+00 4.12 -1.524592014e+00 -3.347489214e+00 -3.868296698e+00 4.14 -1.475396385e+00 -3.284899749e+00 -3.803737508e+00 4.16 -1.426981206e+00 -3.223037805e+00 -3.739736554e+00 4.18 -1.379353354e+00 -3.161912724e+00 -3.676312229e+00 4.20 -1.332519231e+00 -3.101532669e+00 -3.613481494e+00 4.22 -1.286484763e+00 -3.041904683e+00 -3.551259944e+00 4.24 -1.241255391e+00 -2.983034753e+00 -3.489661870e+00 4.26 -1.196836075e+00 -2.925080827e+00 -3.428700320e+00 4.28 -1.153231279e+00 -2.871170039e+00 -3.368387155e+00 4.30 -1.110444974e+00 -2.822064691e+00 -3.308733104e+00 4.32 -1.068480623e+00 -2.734460496e+00 -3.249747819e+00 4.34 -1.027341175e+00 -2.661577614e+00 -3.191439925e+00 4.36 -9.870290568e-01 -2.614297879e+00 -3.133817067e+00 4.38 -9.475461632e-01 -2.567566999e+00 -3.076885961e+00 4.40 -9.102697779e-01 -2.521386287e+00 -3.020652438e+00 4.42 -9.015710216e-01 -2.475756532e+00 -2.965121483e+00 4.44 -1.008910086e+00 -2.430678028e+00 -2.910297286e+00 4.46 -1.149903208e+00 -2.386150597e+00 -2.856183273e+00 4.48 -1.007177056e+00 -2.342173614e+00 -2.802782149e+00 4.50 -9.901663550e-01 -2.298746035e+00 -2.750095935e+00 4.52 -9.733934574e-01 -2.255866417e+00 -2.698126004e+00 4.54 -9.568574477e-01 -2.213532938e+00 -2.646873112e+00 4.56 -9.405572884e-01 -2.171743426e+00 -2.596337433e+00 4.58 -9.244918278e-01 -2.130495372e+00 -2.546518593e+00 4.60 -9.086598060e-01 -2.089785952e+00 -2.497415695e+00 4.62 -8.930598625e-01 -2.049612049e+00 -2.449027352e+00 4.64 -8.776905419e-01 -2.009970266e+00 -2.401351711e+00 4.66 -8.625503004e-01 -1.970856948e+00 -2.354386484e+00 4.68 -8.476375115e-01 -1.932268196e+00 -2.308128972e+00 4.70 -8.329504714e-01 -1.894199885e+00 -2.262576087e+00 4.72 -8.184874050e-01 -1.856647680e+00 -2.217724380e+00 4.74 -8.042464703e-01 -1.819607047e+00 -2.173570060e+00 4.76 -7.902257636e-01 -1.783073271e+00 -2.130109017e+00 4.78 -7.764233246e-01 -1.747041471e+00 -2.087336841e+00 4.80 -7.628371402e-01 -1.711506610e+00 -2.045248848e+00 4.82 -7.494651493e-01 -1.676463508e+00 -2.003840089e+00 4.84 -7.363052466e-01 -1.641906859e+00 -1.963105377e+00 4.86 -7.233552867e-01 -1.607831237e+00 -1.923039301e+00 4.88 -7.106130878e-01 -1.574231111e+00 -1.883636244e+00 4.90 -6.980764352e-01 -1.541100857e+00 -1.844890394e+00 4.92 -6.843136171e-01 -1.506263024e+00 -1.805232483e+00 4.94 -6.511481153e-01 -1.441817898e+00 -1.743961811e+00 4.96 -5.499718879e-01 -1.263109130e+00 -1.582062623e+00 4.98 -3.102456187e-01 -7.823664924e-01 -1.055128498e+00 5.00 -9.929523162e-23 -9.423047950e-22 -1.228694398e-21 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00