# 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 = Nb2Ta # 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 1.353535612e+03 0.92 1.272299511e+03 0.94 1.195632964e+03 0.96 1.123291487e+03 0.98 1.055043137e+03 1.00 9.906678873e+02 1.02 9.299570407e+02 1.04 8.727126645e+02 1.06 8.187470563e+02 1.08 7.678822362e+02 1.10 7.199494606e+02 1.12 6.747887613e+02 1.14 6.322485068e+02 1.16 5.921849842e+02 1.18 5.544620018e+02 1.20 5.189505109e+02 1.22 4.855282459e+02 1.24 4.540793818e+02 1.26 4.244942092e+02 1.28 3.966688237e+02 1.30 3.705048320e+02 1.32 3.459090712e+02 1.34 3.227933426e+02 1.36 3.010741589e+02 1.38 2.806725020e+02 1.40 2.615135954e+02 1.42 2.435266856e+02 1.44 2.266448355e+02 1.46 2.108047276e+02 1.48 1.959464772e+02 1.50 1.820134544e+02 1.52 1.689521157e+02 1.54 1.567118434e+02 1.56 1.452447932e+02 1.58 1.345057495e+02 1.60 1.244519878e+02 1.62 1.150431441e+02 1.64 1.062410911e+02 1.66 9.800982004e+01 1.68 9.031532899e+01 1.70 8.312551684e+01 1.72 7.641008223e+01 1.74 7.014042805e+01 1.76 6.428957053e+01 1.78 5.883205299e+01 1.80 5.374386420e+01 1.82 4.900236065e+01 1.84 4.458619290e+01 1.86 4.047523588e+01 1.88 3.665052245e+01 1.90 3.309418072e+01 1.92 2.978937437e+01 1.94 2.672024619e+01 1.96 2.387186451e+01 1.98 2.123017243e+01 2.00 1.878193965e+01 2.02 1.651471693e+01 2.04 1.441679279e+01 2.06 1.247715262e+01 2.08 1.068543983e+01 2.10 9.031919144e+00 2.12 7.507441750e+00 2.14 6.103412390e+00 2.16 4.811758091e+00 2.18 3.624898679e+00 2.20 2.535718778e+00 2.22 1.537541330e+00 2.24 6.241025936e-01 2.26 -2.104716023e-01 2.28 -9.716882580e-01 2.30 -1.664708390e+00 2.32 -2.294367121e+00 2.34 -2.865192613e+00 2.36 -3.381423995e+00 2.38 -3.847028330e+00 2.40 -4.265716596e+00 2.42 -4.640958834e+00 2.44 -4.975998452e+00 2.46 -5.273865507e+00 2.48 -5.537380832e+00 2.50 -5.769195747e+00 2.52 -5.971800818e+00 2.54 -6.147466740e+00 2.56 -6.298335421e+00 2.58 -6.426402190e+00 2.60 -6.533524814e+00 2.62 -6.621431974e+00 2.64 -6.691731282e+00 2.66 -6.745916826e+00 2.68 -6.785376272e+00 2.70 -6.811397573e+00 2.72 -6.825175278e+00 2.74 -6.827816467e+00 2.76 -6.820346354e+00 2.78 -6.803713547e+00 2.80 -6.778795000e+00 2.82 -6.746400681e+00 2.84 -6.707277942e+00 2.86 -6.662115647e+00 2.88 -6.611547789e+00 2.90 -6.556119859e+00 2.92 -6.496260017e+00 2.94 -6.432358343e+00 2.96 -6.364778731e+00 2.98 -6.293860367e+00 3.00 -6.219919128e+00 3.02 -6.143245345e+00 3.04 -6.064068624e+00 3.06 -5.982628444e+00 3.08 -5.899335880e+00 3.10 -5.814296343e+00 3.12 -5.727709058e+00 3.14 -5.639760148e+00 3.16 -5.550621274e+00 3.18 -5.460450507e+00 3.20 -5.369393167e+00 3.22 -5.277582619e+00 3.24 -5.185141050e+00 3.26 -5.092180210e+00 3.28 -4.998802147e+00 3.30 -4.905099910e+00 3.32 -4.811158253e+00 3.34 -4.717054334e+00 3.36 -4.622858413e+00 3.38 -4.528634555e+00 3.40 -4.434441352e+00 3.42 -4.340332662e+00 3.44 -4.246358375e+00 3.46 -4.152565215e+00 3.48 -4.058997573e+00 3.50 -3.965698389e+00 3.52 -3.872710079e+00 3.54 -3.780075504e+00 3.56 -3.687838996e+00 3.58 -3.596047408e+00 3.60 -3.504751210e+00 3.62 -3.414005585e+00 3.64 -3.323871525e+00 3.66 -3.234416884e+00 3.68 -3.145717348e+00 3.70 -3.057857281e+00 3.72 -2.970930377e+00 3.74 -2.885040064e+00 3.76 -2.800299586e+00 3.78 -2.716831680e+00 3.80 -2.634767789e+00 3.82 -2.554246758e+00 3.84 -2.475412949e+00 3.86 -2.398413788e+00 3.88 -2.323396743e+00 3.90 -2.250505808e+00 3.92 -2.179877601e+00 3.94 -2.111637221e+00 3.96 -2.045894073e+00 3.98 -1.982737880e+00 4.00 -1.922235123e+00 4.02 -1.864426160e+00 4.04 -1.809323206e+00 4.06 -1.756909377e+00 4.08 -1.707138864e+00 4.10 -1.659938264e+00 4.12 -1.615209029e+00 4.14 -1.572830859e+00 4.16 -1.532665867e+00 4.18 -1.494563249e+00 4.20 -1.458364191e+00 4.22 -1.423906729e+00 4.24 -1.391030321e+00 4.26 -1.358933866e+00 4.28 -1.314956537e+00 4.30 -1.228375105e+00 4.32 -1.097149343e+00 4.34 -1.045551845e+00 4.36 -1.025621493e+00 4.38 -1.006075278e+00 4.40 -9.869042803e-01 4.42 -9.681000790e-01 4.44 -9.496546278e-01 4.46 -9.315601742e-01 4.48 -9.138092083e-01 4.50 -8.963944309e-01 4.52 -8.793087339e-01 4.54 -8.625451883e-01 4.56 -8.460970366e-01 4.58 -8.299576872e-01 4.60 -8.141207106e-01 4.62 -7.985798355e-01 4.64 -7.833289457e-01 4.66 -7.683620764e-01 4.68 -7.536734110e-01 4.70 -7.392572779e-01 4.72 -7.251081469e-01 4.74 -7.112206257e-01 4.76 -6.975894570e-01 4.78 -6.842095145e-01 4.80 -6.710757997e-01 4.82 -6.581834387e-01 4.84 -6.455276788e-01 4.86 -6.331038850e-01 4.88 -6.209075369e-01 4.90 -6.089342253e-01 4.92 -5.953805457e-01 4.94 -5.576814188e-01 4.96 -4.418659329e-01 4.98 -2.077255228e-01 5.00 -1.464333203e-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