# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Zhou-X-W-Foster-M-E-Sills-R-B--Fe-Ni-Cr # implementation = 2018--Zhou-X-W--Fe-Ni-Cr--LAMMPS--ipr1 # composition = FeNi2 # 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 2.797523267e+02 0.92 2.556034139e+02 0.94 2.337223635e+02 0.96 2.138532852e+02 0.98 1.957852295e+02 1.00 1.793345641e+02 1.02 1.643500505e+02 1.04 1.507134894e+02 1.06 1.383001173e+02 1.08 1.269610786e+02 1.10 1.165655322e+02 1.12 1.070223128e+02 1.14 9.826028317e+01 1.16 9.021459197e+01 1.18 8.282651127e+01 1.20 7.604297513e+01 1.22 6.981414578e+01 1.24 6.409338425e+01 1.26 5.883895662e+01 1.28 5.401215306e+01 1.30 4.957286507e+01 1.32 4.547960596e+01 1.34 4.169452166e+01 1.36 3.818696270e+01 1.38 3.493330851e+01 1.40 3.191535831e+01 1.42 2.911855440e+01 1.44 2.653013377e+01 1.46 2.413759660e+01 1.48 2.192793483e+01 1.50 1.988768663e+01 1.52 1.800350168e+01 1.54 1.626277683e+01 1.56 1.465404123e+01 1.58 1.316705270e+01 1.60 1.179274437e+01 1.62 1.052315110e+01 1.64 9.351247766e+00 1.66 8.270578386e+00 1.68 7.274694298e+00 1.70 6.356686449e+00 1.72 5.509298233e+00 1.74 4.725783489e+00 1.76 4.000951293e+00 1.78 3.331327308e+00 1.80 2.713966264e+00 1.82 2.144860563e+00 1.84 1.618513473e+00 1.86 1.129127773e+00 1.88 6.721306437e-01 1.90 2.448803955e-01 1.92 -1.536886017e-01 1.94 -5.240791090e-01 1.96 -8.669095565e-01 1.98 -1.182932770e+00 2.00 -1.473157400e+00 2.02 -1.738772635e+00 2.04 -1.981002970e+00 2.06 -2.201031704e+00 2.08 -2.399975530e+00 2.10 -2.578889405e+00 2.12 -2.738783525e+00 2.14 -2.880644590e+00 2.16 -3.005452640e+00 2.18 -3.114205531e+00 2.20 -3.207942038e+00 2.22 -3.287764273e+00 2.24 -3.354852584e+00 2.26 -3.410458077e+00 2.28 -3.455881821e+00 2.30 -3.492433478e+00 2.32 -3.521382256e+00 2.34 -3.543907972e+00 2.36 -3.561059703e+00 2.38 -3.573727545e+00 2.40 -3.582626340e+00 2.42 -3.588295282e+00 2.44 -3.591107876e+00 2.46 -3.591291954e+00 2.48 -3.588956382e+00 2.50 -3.584123645e+00 2.52 -3.576756871e+00 2.54 -3.566779563e+00 2.56 -3.554105625e+00 2.58 -3.538665474e+00 2.60 -3.520425724e+00 2.62 -3.499402894e+00 2.64 -3.475651776e+00 2.66 -3.449003152e+00 2.68 -3.419206764e+00 2.70 -3.386169006e+00 2.72 -3.349930425e+00 2.74 -3.310640665e+00 2.76 -3.268531397e+00 2.78 -3.223894215e+00 2.80 -3.177056196e+00 2.82 -3.128357194e+00 2.84 -3.078130053e+00 2.86 -3.026686582e+00 2.88 -2.974308418e+00 2.90 -2.921245980e+00 2.92 -2.867720756e+00 2.94 -2.813932116e+00 2.96 -2.760058952e+00 2.98 -2.706263430e+00 3.00 -2.652688935e+00 3.02 -2.599455754e+00 3.04 -2.546656192e+00 3.06 -2.494351270e+00 3.08 -2.442570661e+00 3.10 -2.391316534e+00 3.12 -2.340570694e+00 3.14 -2.290303624e+00 3.16 -2.240483514e+00 3.18 -2.191083793e+00 3.20 -2.142088079e+00 3.22 -2.093492418e+00 3.24 -2.045304986e+00 3.26 -1.997544190e+00 3.28 -1.950235793e+00 3.30 -1.903409828e+00 3.32 -1.857097789e+00 3.34 -1.811329707e+00 3.36 -1.766135014e+00 3.38 -1.721536635e+00 3.40 -1.677553740e+00 3.42 -1.634199922e+00 3.44 -1.591482654e+00 3.46 -1.549403372e+00 3.48 -1.507956575e+00 3.50 -1.467130335e+00 3.52 -1.426906195e+00 3.54 -1.387259513e+00 3.56 -1.348160009e+00 3.58 -1.309572662e+00 3.60 -1.271458942e+00 3.62 -1.233778359e+00 3.64 -1.196490367e+00 3.66 -1.159556535e+00 3.68 -1.122942932e+00 3.70 -1.086622571e+00 3.72 -1.050577804e+00 3.74 -1.014802484e+00 3.76 -9.793037179e-01 3.78 -9.441030422e-01 3.80 -9.092369007e-01 3.82 -8.747562795e-01 3.84 -8.407254761e-01 3.86 -8.072200140e-01 3.88 -7.743237536e-01 3.90 -7.421253925e-01 3.92 -7.107145116e-01 3.94 -6.801774449e-01 3.96 -6.505932362e-01 3.98 -6.220299449e-01 4.00 -5.945415501e-01 4.02 -5.681656480e-01 4.04 -5.429220638e-01 4.06 -5.188124706e-01 4.08 -4.958209569e-01 4.10 -4.739154793e-01 4.12 -4.530500522e-01 4.14 -4.331674817e-01 4.16 -4.142024309e-01 4.18 -3.960846156e-01 4.20 -3.787419174e-01 4.22 -3.621032498e-01 4.24 -3.461010510e-01 4.26 -3.306732963e-01 4.28 -3.157649940e-01 4.30 -3.013291463e-01 4.32 -2.873271925e-01 4.34 -2.737289830e-01 4.36 -2.605123457e-01 4.38 -2.476623068e-01 4.40 -2.351700642e-01 4.42 -2.230317664e-01 4.44 -2.112471954e-01 4.46 -1.998184181e-01 4.48 -1.887484766e-01 4.50 -1.780401907e-01 4.52 -1.676951260e-01 4.54 -1.577127847e-01 4.56 -1.480900637e-01 4.58 -1.388210091e-01 4.60 -1.298968806e-01 4.62 -1.213065229e-01 4.64 -1.130370278e-01 4.66 -1.050745880e-01 4.68 -9.740547015e-02 4.70 -9.001684679e-02 4.72 -8.289843362e-02 4.74 -7.604466880e-02 4.76 -6.945202227e-02 4.78 -6.312188207e-02 4.80 -5.705983696e-02 4.82 -5.127528071e-02 4.84 -4.577722713e-02 4.86 -4.057935541e-02 4.88 -3.569904526e-02 4.90 -3.115262347e-02 4.92 -2.695384697e-02 4.94 -2.311257042e-02 4.96 -1.963371446e-02 4.98 -1.651661110e-02 5.00 -1.375476132e-02 5.02 -1.133599588e-02 5.04 -9.242993907e-03 5.06 -7.454086491e-03 5.08 -5.944256389e-03 5.10 -4.686238704e-03 5.12 -3.651632890e-03 5.14 -2.811947596e-03 5.16 -2.139517194e-03 5.18 -1.608249210e-03 5.20 -1.194180922e-03 5.22 -8.758429457e-04 5.24 -6.344422014e-04 5.26 -4.538881407e-04 5.28 -3.206929120e-04 5.30 -2.237788483e-04 5.32 -1.542258324e-04 5.34 -1.049876986e-04 5.36 -7.060171680e-05 5.38 -4.690941932e-05 5.40 -3.080124172e-05 5.42 -1.999225147e-05 5.44 -1.277231865e-05 5.46 -8.110303553e-06 5.48 -5.097657191e-06 5.50 -3.173403964e-06 5.52 -1.958040410e-06 5.54 -1.198479573e-06 5.56 -7.284077900e-07 5.58 -2.808317142e-07 5.60 -1.713178225e-07 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