# 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 = Nb2Zr # 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 4.482944527e+02 1.12 4.159532409e+02 1.14 3.860972116e+02 1.16 3.585004176e+02 1.18 3.329669461e+02 1.20 3.093269686e+02 1.22 2.874294445e+02 1.24 2.671355020e+02 1.26 2.483166423e+02 1.28 2.308529607e+02 1.30 2.146302522e+02 1.32 1.995434541e+02 1.34 1.854994949e+02 1.36 1.724153155e+02 1.38 1.602161783e+02 1.40 1.488361477e+02 1.42 1.382163715e+02 1.44 1.283019557e+02 1.46 1.190421150e+02 1.48 1.103919815e+02 1.50 1.023121935e+02 1.52 9.476490916e+01 1.54 8.771083641e+01 1.56 8.111062405e+01 1.58 7.492960968e+01 1.60 6.915806698e+01 1.62 6.377715664e+01 1.64 5.876129619e+01 1.66 5.408656401e+01 1.68 4.973018456e+01 1.70 4.567132560e+01 1.72 4.189076970e+01 1.74 3.837049632e+01 1.76 3.509339124e+01 1.78 3.204281416e+01 1.80 2.920265735e+01 1.82 2.655752745e+01 1.84 2.409368067e+01 1.86 2.179932959e+01 1.88 1.966456065e+01 1.90 1.768072505e+01 1.92 1.583972713e+01 1.94 1.413348500e+01 1.96 1.255358624e+01 1.98 1.109127434e+01 2.00 9.737558203e+00 2.02 8.483476093e+00 2.04 7.320450297e+00 2.06 6.240654785e+00 2.08 5.237314152e+00 2.10 4.304733806e+00 2.12 3.438193123e+00 2.14 2.633648047e+00 2.16 1.887633029e+00 2.18 1.196945371e+00 2.20 5.585225963e-01 2.22 -3.060648605e-02 2.24 -5.732849598e-01 2.26 -1.072179759e+00 2.28 -1.529950954e+00 2.30 -1.949253720e+00 2.32 -2.332997088e+00 2.34 -2.684327449e+00 2.36 -3.006473719e+00 2.38 -3.302572981e+00 2.40 -3.575403411e+00 2.42 -3.827359950e+00 2.44 -4.060430553e+00 2.46 -4.276225165e+00 2.48 -4.476014731e+00 2.50 -4.660776928e+00 2.52 -4.831251548e+00 2.54 -4.988077355e+00 2.56 -5.131921021e+00 2.58 -5.263195620e+00 2.60 -5.382475230e+00 2.62 -5.490353203e+00 2.64 -5.587479582e+00 2.66 -5.673623956e+00 2.68 -5.749172863e+00 2.70 -5.814732933e+00 2.72 -5.870774719e+00 2.74 -5.917538835e+00 2.76 -5.955302261e+00 2.78 -5.984325051e+00 2.80 -6.004954623e+00 2.82 -6.017599256e+00 2.84 -6.022599480e+00 2.86 -6.020149225e+00 2.88 -6.010575841e+00 2.90 -5.994227827e+00 2.92 -5.971444500e+00 2.94 -5.942537090e+00 2.96 -5.907780431e+00 2.98 -5.867411646e+00 3.00 -5.821631642e+00 3.02 -5.770606995e+00 3.04 -5.714471212e+00 3.06 -5.653279953e+00 3.08 -5.587211941e+00 3.10 -5.516255797e+00 3.12 -5.440446743e+00 3.14 -5.359814037e+00 3.16 -5.274394067e+00 3.18 -5.184244813e+00 3.20 -5.089461976e+00 3.22 -4.990193832e+00 3.24 -4.886655208e+00 3.26 -4.779137030e+00 3.28 -4.668012695e+00 3.30 -4.553739561e+00 3.32 -4.436858508e+00 3.34 -4.317981244e+00 3.36 -4.197838691e+00 3.38 -4.077203170e+00 3.40 -3.956936784e+00 3.42 -3.837954261e+00 3.44 -3.721174479e+00 3.46 -3.607449266e+00 3.48 -3.497479198e+00 3.50 -3.391743112e+00 3.52 -3.290460284e+00 3.54 -3.193596502e+00 3.56 -3.100906291e+00 3.58 -3.011995344e+00 3.60 -2.926386112e+00 3.62 -2.843574178e+00 3.64 -2.763071138e+00 3.66 -2.684433155e+00 3.68 -2.607278521e+00 3.70 -2.531296683e+00 3.72 -2.456252242e+00 3.74 -2.381984569e+00 3.76 -2.308405008e+00 3.78 -2.235491534e+00 3.80 -2.163281413e+00 3.82 -2.091861552e+00 3.84 -2.021357686e+00 3.86 -1.951922782e+00 3.88 -1.883726136e+00 3.90 -1.816944256e+00 3.92 -1.751754717e+00 3.94 -1.688333679e+00 3.96 -1.626856274e+00 3.98 -1.567497700e+00 4.00 -1.510432821e+00 4.02 -1.455839449e+00 4.04 -1.403779465e+00 4.06 -1.354555454e+00 4.08 -1.308151455e+00 4.10 -1.264590229e+00 4.12 -1.223831418e+00 4.14 -1.185774647e+00 4.16 -1.150269765e+00 4.18 -1.117131381e+00 4.20 -1.086154290e+00 4.22 -1.057127411e+00 4.24 -1.029844845e+00 4.26 -1.004110794e+00 4.28 -9.797462797e-01 4.30 -9.565991712e-01 4.32 -9.345337644e-01 4.34 -9.134308903e-01 4.36 -8.931872054e-01 4.38 -8.737138329e-01 4.40 -8.549347115e-01 4.42 -8.367848640e-01 4.44 -8.192088090e-01 4.46 -8.021591454e-01 4.48 -7.855952776e-01 4.50 -7.694823358e-01 4.52 -7.537902791e-01 4.54 -7.384931218e-01 4.56 -7.235682800e-01 4.58 -7.089960396e-01 4.60 -6.947591096e-01 4.62 -6.808422358e-01 4.64 -6.672318872e-01 4.66 -6.539159974e-01 4.68 -6.408837386e-01 4.70 -6.281253554e-01 4.72 -6.155900395e-01 4.74 -6.033614085e-01 4.76 -5.913806500e-01 4.78 -5.796411773e-01 4.80 -5.681368288e-01 4.82 -5.568618122e-01 4.84 -5.458106596e-01 4.86 -5.349781899e-01 4.88 -5.243594743e-01 4.90 -5.139498069e-01 4.92 -5.037446817e-01 4.94 -4.937397708e-01 4.96 -4.839309061e-01 4.98 -4.743140637e-01 5.00 -4.648853513e-01 5.02 -4.556409957e-01 5.04 -4.465773331e-01 5.06 -4.376908011e-01 5.08 -4.289779307e-01 5.10 -4.204353397e-01 5.12 -4.120597274e-01 5.14 -4.038478696e-01 5.16 -3.957966140e-01 5.18 -3.879028768e-01 5.20 -3.801636390e-01 5.22 -3.725759432e-01 5.24 -3.651368911e-01 5.26 -3.578436412e-01 5.28 -3.506934060e-01 5.30 -3.436834499e-01 5.32 -3.368110877e-01 5.34 -3.300736821e-01 5.36 -3.234686419e-01 5.38 -3.169934202e-01 5.40 -3.106455125e-01 5.42 -3.044224549e-01 5.44 -2.983218214e-01 5.46 -2.923412228e-01 5.48 -2.864783035e-01 5.50 -2.807307396e-01 5.52 -2.750962356e-01 5.54 -2.695725223e-01 5.56 -2.641573525e-01 5.58 -2.588484981e-01 5.60 -2.536437454e-01 5.62 -2.485408910e-01 5.64 -2.435377360e-01 5.66 -2.386320805e-01 5.68 -2.338217166e-01 5.70 -2.291044213e-01 5.72 -2.244779475e-01 5.74 -2.199400143e-01 5.76 -2.154882966e-01 5.78 -2.111204124e-01 5.80 -2.068339089e-01 5.82 -2.026262470e-01 5.84 -1.984947845e-01 5.86 -1.944367585e-01 5.88 -1.904492578e-01 5.90 -1.865292014e-01 5.92 -1.826733121e-01 5.94 -1.788780871e-01 5.96 -1.751397671e-01 5.98 -1.714543016e-01 6.00 -1.678173107e-01