# 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 = HfNb2 # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 7.524040140e+02 0.92 7.111191812e+02 0.94 6.719355464e+02 0.96 6.347518178e+02 0.98 5.994713730e+02 1.00 5.660020503e+02 1.02 5.342559516e+02 1.04 5.041492523e+02 1.06 4.756020197e+02 1.08 4.485380396e+02 1.10 4.228846496e+02 1.12 3.985725805e+02 1.14 3.755358041e+02 1.16 3.537113875e+02 1.18 3.330393538e+02 1.20 3.134625493e+02 1.22 2.949265156e+02 1.24 2.773793681e+02 1.26 2.607716793e+02 1.28 2.450563674e+02 1.30 2.301885898e+02 1.32 2.161256411e+02 1.34 2.028268555e+02 1.36 1.902535142e+02 1.38 1.783687557e+02 1.40 1.671374909e+02 1.42 1.565263220e+02 1.44 1.465034642e+02 1.46 1.370386718e+02 1.48 1.281031667e+02 1.50 1.196695709e+02 1.52 1.117118416e+02 1.54 1.042052088e+02 1.56 9.712611643e+01 1.58 9.045216573e+01 1.60 8.416206101e+01 1.62 7.823555815e+01 1.64 7.265341527e+01 1.66 6.739734556e+01 1.68 6.244997233e+01 1.70 5.779478609e+01 1.72 5.341610343e+01 1.74 4.929902796e+01 1.76 4.542941288e+01 1.78 4.179382525e+01 1.80 3.837951199e+01 1.82 3.517436731e+01 1.84 3.216690170e+01 1.86 2.934621233e+01 1.88 2.670195475e+01 1.90 2.422431595e+01 1.92 2.190398867e+01 1.94 1.973214680e+01 1.96 1.770042200e+01 1.98 1.580088123e+01 2.00 1.402600555e+01 2.02 1.236866996e+01 2.04 1.082212403e+01 2.06 9.379973383e+00 2.08 8.036162188e+00 2.10 6.784956320e+00 2.12 5.620927413e+00 2.14 4.538937623e+00 2.16 3.534125094e+00 2.18 2.601890159e+00 2.20 1.737882150e+00 2.22 9.379868399e-01 2.24 1.983145201e-01 2.26 -4.848114105e-01 2.28 -1.114865272e+00 2.30 -1.695129415e+00 2.32 -2.228704058e+00 2.34 -2.718516629e+00 2.36 -3.167330665e+00 2.38 -3.577754290e+00 2.40 -3.952248258e+00 2.42 -4.293133630e+00 2.44 -4.602599068e+00 2.46 -4.882709161e+00 2.48 -5.135510473e+00 2.50 -5.362962044e+00 2.52 -5.566222052e+00 2.54 -5.747250160e+00 2.56 -5.907574787e+00 2.58 -6.048633906e+00 2.60 -6.171779917e+00 2.62 -6.278284256e+00 2.64 -6.369341788e+00 2.66 -6.446074973e+00 2.68 -6.509537822e+00 2.70 -6.560719657e+00 2.72 -6.600548671e+00 2.74 -6.629895319e+00 2.76 -6.649575171e+00 2.78 -6.660346899e+00 2.80 -6.662917077e+00 2.82 -6.657947526e+00 2.84 -6.646057947e+00 2.86 -6.627828293e+00 2.88 -6.603801020e+00 2.90 -6.574483214e+00 2.92 -6.540348621e+00 2.94 -6.501839558e+00 2.96 -6.459368728e+00 2.98 -6.413322560e+00 3.00 -6.364068083e+00 3.02 -6.311805336e+00 3.04 -6.255108721e+00 3.06 -6.193725567e+00 3.08 -6.134959634e+00 3.10 -6.074557571e+00 3.12 -6.012663219e+00 3.14 -5.949493503e+00 3.16 -5.885248645e+00 3.18 -5.820113215e+00 3.20 -5.754257124e+00 3.22 -5.687836562e+00 3.24 -5.620994881e+00 3.26 -5.553863431e+00 3.28 -5.486562348e+00 3.30 -5.419201295e+00 3.32 -5.351880161e+00 3.34 -5.284689724e+00 3.36 -5.217712269e+00 3.38 -5.151022173e+00 3.40 -5.084686457e+00 3.42 -5.018765304e+00 3.44 -4.953312543e+00 3.46 -4.888376113e+00 3.48 -4.823998487e+00 3.50 -4.760217080e+00 3.52 -4.697064627e+00 3.54 -4.634569540e+00 3.56 -4.572756242e+00 3.58 -4.511645479e+00 3.60 -4.451254617e+00 3.62 -4.391597910e+00 3.64 -4.332686765e+00 3.66 -4.274529975e+00 3.68 -4.217133952e+00 3.70 -4.160502929e+00 3.72 -4.104639160e+00 3.74 -4.049543105e+00 3.76 -3.995213594e+00 3.78 -3.941647993e+00 3.80 -3.888842345e+00 3.82 -3.836791513e+00 3.84 -3.785489305e+00 3.86 -3.734928590e+00 3.88 -3.685101413e+00 3.90 -3.635999092e+00 3.92 -3.587612314e+00 3.94 -3.539931221e+00 3.96 -3.492945492e+00 3.98 -3.446644413e+00 4.00 -3.401016949e+00 4.02 -3.356051802e+00 4.04 -3.311737473e+00 4.06 -3.268062309e+00 4.08 -3.225014556e+00 4.10 -3.182582396e+00 4.12 -3.140753993e+00 4.14 -3.099517525e+00 4.16 -3.058861217e+00 4.18 -3.018773369e+00 4.20 -2.979242385e+00 4.22 -2.940256793e+00 4.24 -2.901805269e+00 4.26 -2.863161968e+00 4.28 -2.809987325e+00 4.30 -2.704105676e+00 4.32 -2.537777543e+00 4.34 -2.469214332e+00 4.36 -2.440566454e+00 4.38 -2.412212417e+00 4.40 -2.384145566e+00 4.42 -2.356359490e+00 4.44 -2.328848023e+00 4.46 -2.301605238e+00 4.48 -2.274625452e+00 4.50 -2.247903216e+00 4.52 -2.221433315e+00 4.54 -2.195210765e+00 4.56 -2.169230806e+00 4.58 -2.143488897e+00 4.60 -2.117980715e+00 4.62 -2.092702145e+00 4.64 -2.067649276e+00 4.66 -2.042818397e+00 4.68 -2.018205988e+00 4.70 -1.993808714e+00 4.72 -1.969623422e+00 4.74 -1.945647133e+00 4.76 -1.921877033e+00 4.78 -1.898310470e+00 4.80 -1.874944946e+00 4.82 -1.851778113e+00 4.84 -1.828807762e+00 4.86 -1.806031821e+00 4.88 -1.783448347e+00 4.90 -1.761055519e+00 4.92 -1.734406722e+00 4.94 -1.646974843e+00 4.96 -1.355188568e+00 4.98 -7.053762894e-01 5.00 -4.020167754e-22 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00