# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Wu-Y-Yan-G-Yu-P-et-al--Hf-Nb-Zr-Ti-Ta # implementation = 2026--Wu-Y--Hf-Nb-Zr-Ti-Ta--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 2026-06-16 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 3.319899456e+02 1.12 3.086286650e+02 1.14 2.870249375e+02 1.16 2.670118655e+02 1.18 2.484660874e+02 1.20 2.312830123e+02 1.22 2.153661067e+02 1.24 2.006097081e+02 1.26 1.869111915e+02 1.28 1.741924704e+02 1.30 1.623920872e+02 1.32 1.514400023e+02 1.34 1.412581259e+02 1.36 1.317748192e+02 1.38 1.229273656e+02 1.40 1.146609692e+02 1.42 1.069313129e+02 1.44 9.970830429e+01 1.46 9.297088833e+01 1.48 8.669555199e+01 1.50 8.084750287e+01 1.52 7.538564471e+01 1.54 7.027537259e+01 1.56 6.549234384e+01 1.58 6.101531011e+01 1.60 5.681963390e+01 1.62 5.287918168e+01 1.64 4.917093744e+01 1.66 4.567934891e+01 1.68 4.239579129e+01 1.70 3.931605922e+01 1.72 3.643590359e+01 1.74 3.374716808e+01 1.76 3.123711936e+01 1.78 2.889180539e+01 1.80 2.669717243e+01 1.82 2.464017749e+01 1.84 2.271076896e+01 1.86 2.090135660e+01 1.88 1.920568194e+01 1.90 1.761699784e+01 1.92 1.612721444e+01 1.94 1.472692604e+01 1.96 1.340718318e+01 1.98 1.216111655e+01 2.00 1.098388106e+01 2.02 9.871872919e+00 2.04 8.821819208e+00 2.06 7.830781837e+00 2.08 6.896275030e+00 2.10 6.016015813e+00 2.12 5.187918891e+00 2.14 4.409641863e+00 2.16 3.679035837e+00 2.18 2.993711189e+00 2.20 2.351127580e+00 2.22 1.748714733e+00 2.24 1.184311757e+00 2.26 6.563374264e-01 2.28 1.636982573e-01 2.30 -2.944554198e-01 2.32 -7.199374754e-01 2.34 -1.115537584e+00 2.36 -1.484436984e+00 2.38 -1.829638212e+00 2.40 -2.153192845e+00 2.42 -2.456421589e+00 2.44 -2.740099912e+00 2.46 -3.004763750e+00 2.48 -3.250964552e+00 2.50 -3.479453166e+00 2.52 -3.691290531e+00 2.54 -3.887870183e+00 2.56 -4.070839391e+00 2.58 -4.241873149e+00 2.60 -4.402734440e+00 2.62 -4.553904656e+00 2.64 -4.693811268e+00 2.66 -4.822285761e+00 2.68 -4.939467863e+00 2.70 -5.045444614e+00 2.72 -5.140279202e+00 2.74 -5.224002632e+00 2.76 -5.297207641e+00 2.78 -5.360418201e+00 2.80 -5.414397172e+00 2.82 -5.459965795e+00 2.84 -5.498376920e+00 2.86 -5.530767357e+00 2.88 -5.557541446e+00 2.90 -5.579036625e+00 2.92 -5.595544593e+00 2.94 -5.607274143e+00 2.96 -5.614366882e+00 2.98 -5.616927547e+00 3.00 -5.614940646e+00 3.02 -5.608666411e+00 3.04 -5.598072684e+00 3.06 -5.583151220e+00 3.08 -5.564166202e+00 3.10 -5.541074576e+00 3.12 -5.513936218e+00 3.14 -5.482799189e+00 3.16 -5.447701482e+00 3.18 -5.408676933e+00 3.20 -5.365765122e+00 3.22 -5.319023858e+00 3.24 -5.268540679e+00 3.26 -5.214439343e+00 3.28 -5.156878341e+00 3.30 -5.096043045e+00 3.32 -5.032138801e+00 3.34 -4.965353281e+00 3.36 -4.896055436e+00 3.38 -4.824549501e+00 3.40 -4.751311888e+00 3.42 -4.676949605e+00 3.44 -4.602173859e+00 3.46 -4.527732855e+00 3.48 -4.454321304e+00 3.50 -4.382496034e+00 3.52 -4.312623933e+00 3.54 -4.244873080e+00 3.56 -4.179241102e+00 3.58 -4.115603401e+00 3.60 -4.053764293e+00 3.62 -3.993498438e+00 3.64 -3.934577443e+00 3.66 -3.876781512e+00 3.68 -3.819898620e+00 3.70 -3.763716188e+00 3.72 -3.708009466e+00 3.74 -3.652533477e+00 3.76 -3.597022318e+00 3.78 -3.541199417e+00 3.80 -3.484796596e+00 3.82 -3.427576142e+00 3.84 -3.369350049e+00 3.86 -3.309934180e+00 3.88 -3.249392088e+00 3.90 -3.187659306e+00 3.92 -3.124814830e+00 3.94 -3.061016692e+00 3.96 -2.996509568e+00 3.98 -2.931627810e+00 4.00 -2.866787686e+00 4.02 -2.802479663e+00 4.04 -2.739025610e+00 4.06 -2.677245192e+00 4.08 -2.617370115e+00 4.10 -2.559717026e+00 4.12 -2.504485548e+00 4.14 -2.451758116e+00 4.16 -2.401514139e+00 4.18 -2.353652563e+00 4.20 -2.308016695e+00 4.22 -2.264416589e+00 4.24 -2.222646325e+00 4.26 -2.182495609e+00 4.28 -2.143756650e+00 4.30 -2.106227889e+00 4.32 -2.069716525e+00 4.34 -2.034041657e+00 4.36 -1.999038795e+00 4.38 -1.964565543e+00 4.40 -1.930507047e+00 4.42 -1.896779593e+00 4.44 -1.863331110e+00 4.46 -1.830138351e+00 4.48 -1.797201308e+00 4.50 -1.764536458e+00 4.52 -1.732170172e+00 4.54 -1.700133148e+00 4.56 -1.668456302e+00 4.58 -1.637168131e+00 4.60 -1.606293283e+00 4.62 -1.575852013e+00 4.64 -1.545860200e+00 4.66 -1.516329648e+00 4.68 -1.487268594e+00 4.70 -1.458682302e+00 4.72 -1.430422495e+00 4.74 -1.402818349e+00 4.76 -1.375685980e+00 4.78 -1.349023802e+00 4.80 -1.322828939e+00 4.82 -1.297097481e+00 4.84 -1.271824682e+00 4.86 -1.247005114e+00 4.88 -1.222632785e+00 4.90 -1.198701231e+00 4.92 -1.175203582e+00 4.94 -1.152132603e+00 4.96 -1.129480722e+00 4.98 -1.107240042e+00 5.00 -1.085402336e+00 5.02 -1.063959036e+00 5.04 -1.042901203e+00 5.06 -1.022219497e+00 5.08 -1.001904123e+00 5.10 -9.819447795e-01 5.12 -9.623305930e-01 5.14 -9.430500453e-01 5.16 -9.240908894e-01 5.18 -9.054400691e-01 5.20 -8.870836239e-01 5.22 -8.690066067e-01 5.24 -8.511929937e-01 5.26 -8.336256219e-01 5.28 -8.162861322e-01 5.30 -7.991549627e-01 5.32 -7.822113760e-01 5.34 -7.654335684e-01 5.36 -7.487988593e-01 5.38 -7.322840021e-01 5.40 -7.158656383e-01 5.42 -6.995209111e-01 5.44 -6.832282864e-01 5.46 -6.669685389e-01 5.48 -6.507259761e-01 5.50 -6.344897475e-01 5.52 -6.182553237e-01 5.54 -6.020258440e-01 5.56 -5.858134081e-01 5.58 -5.696398831e-01 5.60 -5.535372995e-01 5.62 -5.375474125e-01 5.64 -5.217205495e-01 5.66 -5.061135501e-01 5.68 -4.907870165e-01 5.70 -4.758020729e-01 5.72 -4.612168887e-01 5.74 -4.470834825e-01 5.76 -4.334449187e-01 5.78 -4.203334374e-01 5.80 -4.077693427e-01 5.82 -3.957609670e-01 5.84 -3.843053019e-01 5.86 -3.733893526e-01 5.88 -3.629917879e-01 5.90 -3.530848090e-01 5.92 -3.436359489e-01 5.94 -3.346097239e-01 5.96 -3.259690367e-01 5.98 -3.176762643e-01 6.00 -3.096940969e-01