# 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 = Hf2Zr # 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 1.426955474e+02 0.92 1.373688804e+02 0.94 1.321906932e+02 0.96 1.271584934e+02 0.98 1.222697440e+02 1.00 1.175218702e+02 1.02 1.129122664e+02 1.04 1.084383020e+02 1.06 1.040973276e+02 1.08 9.988668027e+01 1.10 9.580368857e+01 1.12 9.184567730e+01 1.14 8.800997185e+01 1.16 8.429390219e+01 1.18 8.069480662e+01 1.20 7.721003526e+01 1.22 7.383695318e+01 1.24 7.057294330e+01 1.26 6.741540916e+01 1.28 6.436177727e+01 1.30 6.140949945e+01 1.32 5.855605481e+01 1.34 5.579895159e+01 1.36 5.313572890e+01 1.38 5.056395814e+01 1.40 4.808124443e+01 1.42 4.568522771e+01 1.44 4.337358390e+01 1.46 4.114402573e+01 1.48 3.899430363e+01 1.50 3.692220636e+01 1.52 3.492556161e+01 1.54 3.300223649e+01 1.56 3.115013789e+01 1.58 2.936721280e+01 1.60 2.765144852e+01 1.62 2.600087273e+01 1.64 2.441355366e+01 1.66 2.288760002e+01 1.68 2.142116102e+01 1.70 2.001242624e+01 1.72 1.865962544e+01 1.74 1.736102836e+01 1.76 1.611494444e+01 1.78 1.491972256e+01 1.80 1.377375066e+01 1.82 1.267545538e+01 1.84 1.162330167e+01 1.86 1.061579236e+01 1.88 9.651467671e+00 1.90 8.728904765e+00 1.92 7.846717243e+00 1.94 7.003554616e+00 1.96 6.198101804e+00 1.98 5.429078719e+00 2.00 4.695239574e+00 2.02 3.995372241e+00 2.04 3.328297668e+00 2.06 2.692869300e+00 2.08 2.087972488e+00 2.10 1.512523887e+00 2.12 9.654708655e-01 2.14 4.457908957e-01 2.16 -4.750905000e-02 2.18 -5.153930999e-01 2.20 -9.587970907e-01 2.22 -1.378629172e+00 2.24 -1.775770402e+00 2.26 -2.151075354e+00 2.28 -2.505372704e+00 2.30 -2.839465827e+00 2.32 -3.154133379e+00 2.34 -3.450129883e+00 2.36 -3.728186299e+00 2.38 -3.989010599e+00 2.40 -4.233288323e+00 2.42 -4.461683141e+00 2.44 -4.674837399e+00 2.46 -4.873374611e+00 2.48 -5.058035765e+00 2.50 -5.229561947e+00 2.52 -5.387759678e+00 2.54 -5.533627468e+00 2.56 -5.667690797e+00 2.58 -5.790457438e+00 2.60 -5.902417941e+00 2.62 -6.004046108e+00 2.64 -6.095799454e+00 2.66 -6.178119667e+00 2.68 -6.251433051e+00 2.70 -6.316150967e+00 2.72 -6.372670261e+00 2.74 -6.421373685e+00 2.76 -6.462630775e+00 2.78 -6.496804961e+00 2.80 -6.524251430e+00 2.82 -6.545311410e+00 2.84 -6.560312501e+00 2.86 -6.569569164e+00 2.88 -6.573383195e+00 2.90 -6.572044181e+00 2.92 -6.565829943e+00 2.94 -6.555006958e+00 2.96 -6.539830776e+00 2.98 -6.520546416e+00 3.00 -6.497388750e+00 3.02 -6.470938412e+00 3.04 -6.446008066e+00 3.06 -6.424697280e+00 3.08 -6.388949580e+00 3.10 -6.350083603e+00 3.12 -6.308483923e+00 3.14 -6.264297951e+00 3.16 -6.217668751e+00 3.18 -6.168735101e+00 3.20 -6.117631553e+00 3.22 -6.064488493e+00 3.24 -6.009432212e+00 3.26 -5.952584968e+00 3.28 -5.894065057e+00 3.30 -5.833986885e+00 3.32 -5.772461035e+00 3.34 -5.709594344e+00 3.36 -5.645489971e+00 3.38 -5.580247479e+00 3.40 -5.513962900e+00 3.42 -5.446728817e+00 3.44 -5.378634438e+00 3.46 -5.309765666e+00 3.48 -5.240205182e+00 3.50 -5.170032512e+00 3.52 -5.099324109e+00 3.54 -5.028153422e+00 3.56 -4.956590974e+00 3.58 -4.884704433e+00 3.60 -4.812558684e+00 3.62 -4.740215906e+00 3.64 -4.667735639e+00 3.66 -4.595174855e+00 3.68 -4.522588031e+00 3.70 -4.450027216e+00 3.72 -4.377542100e+00 3.74 -4.305180079e+00 3.76 -4.232986325e+00 3.78 -4.161003848e+00 3.80 -4.089273563e+00 3.82 -4.017834350e+00 3.84 -3.946723118e+00 3.86 -3.875974867e+00 3.88 -3.805622743e+00 3.90 -3.735698104e+00 3.92 -3.666230571e+00 3.94 -3.597248088e+00 3.96 -3.528776975e+00 3.98 -3.460841986e+00 4.00 -3.393466355e+00 4.02 -3.326671854e+00 4.04 -3.260478844e+00 4.06 -3.194906317e+00 4.08 -3.129971953e+00 4.10 -3.065692162e+00 4.12 -3.002082131e+00 4.14 -2.939155869e+00 4.16 -2.876926254e+00 4.18 -2.815405070e+00 4.20 -2.754603051e+00 4.22 -2.694529924e+00 4.24 -2.635194445e+00 4.26 -2.575723933e+00 4.28 -2.497394417e+00 4.30 -2.323149011e+00 4.32 -1.866108131e+00 4.34 -1.646851392e+00 4.36 -1.604701028e+00 4.38 -1.563123015e+00 4.40 -1.522121241e+00 4.42 -1.481699045e+00 4.44 -1.441859242e+00 4.46 -1.402604141e+00 4.48 -1.363935563e+00 4.50 -1.325854863e+00 4.52 -1.288362948e+00 4.54 -1.251460293e+00 4.56 -1.215146963e+00 4.58 -1.179422623e+00 4.60 -1.144286566e+00 4.62 -1.109737717e+00 4.64 -1.075774660e+00 4.66 -1.042395646e+00 4.68 -1.009598612e+00 4.70 -9.773811942e-01 4.72 -9.457407436e-01 4.74 -9.146743392e-01 4.76 -8.841788019e-01 4.78 -8.542507073e-01 4.80 -8.248863991e-01 4.82 -7.960820011e-01 4.84 -7.678334293e-01 4.86 -7.401364039e-01 4.88 -7.129864600e-01 4.90 -6.863789595e-01 4.92 -6.593184030e-01 4.94 -6.196921815e-01 4.96 -5.333915492e-01 4.98 -3.267621762e-01 5.00 -7.799609191e-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