# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Hayakawa-S-Xu-H--Fe-Ni-Al # implementation = 2024--Hayakawa-S--Fe-Ni-Al--LAMMPS--ipr1 # composition = AlFe2 # 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 2025-12-17 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 4.218140409e+02 1.04 3.857656527e+02 1.06 3.532712503e+02 1.08 3.238955481e+02 1.10 2.972553228e+02 1.12 2.728913215e+02 1.14 2.505074385e+02 1.16 2.299578387e+02 1.18 2.111036442e+02 1.20 1.938083469e+02 1.22 1.779466858e+02 1.24 1.634050875e+02 1.26 1.500875777e+02 1.28 1.378986658e+02 1.30 1.267322881e+02 1.32 1.164743000e+02 1.34 1.070332781e+02 1.36 9.832734355e+01 1.38 9.028368844e+01 1.40 8.284214797e+01 1.42 7.595069936e+01 1.44 6.956247783e+01 1.46 6.363270076e+01 1.48 5.811991045e+01 1.50 5.298463466e+01 1.52 4.818686822e+01 1.54 4.369486249e+01 1.56 3.948885258e+01 1.58 3.555927335e+01 1.60 3.189876868e+01 1.62 2.849855332e+01 1.64 2.534857054e+01 1.66 2.243993472e+01 1.68 1.976329996e+01 1.70 1.730877288e+01 1.72 1.506610415e+01 1.74 1.302352829e+01 1.76 1.116892715e+01 1.78 9.489507449e+00 1.80 7.971200424e+00 1.82 6.599055012e+00 1.84 5.358545024e+00 1.86 4.238049393e+00 1.88 3.227583172e+00 1.90 2.320197376e+00 1.92 1.509598753e+00 1.94 7.895792330e-01 1.96 1.547782891e-01 1.98 -4.000215583e-01 2.00 -8.798863482e-01 2.02 -1.289665551e+00 2.04 -1.634327434e+00 2.06 -1.920614564e+00 2.08 -2.155927247e+00 2.10 -2.347687364e+00 2.12 -2.507084548e+00 2.14 -2.643489397e+00 2.16 -2.761259109e+00 2.18 -2.864502771e+00 2.20 -2.955892353e+00 2.22 -3.036952992e+00 2.24 -3.109019683e+00 2.26 -3.173408773e+00 2.28 -3.231438663e+00 2.30 -3.284454754e+00 2.32 -3.333818746e+00 2.34 -3.380783223e+00 2.36 -3.425754833e+00 2.38 -3.467868806e+00 2.40 -3.505650760e+00 2.42 -3.537869215e+00 2.44 -3.564066899e+00 2.46 -3.583956266e+00 2.48 -3.597458463e+00 2.50 -3.604512350e+00 2.52 -3.604997137e+00 2.54 -3.599029955e+00 2.56 -3.587101763e+00 2.58 -3.569745437e+00 2.60 -3.547561319e+00 2.62 -3.521254713e+00 2.64 -3.491547320e+00 2.66 -3.458752451e+00 2.68 -3.422840658e+00 2.70 -3.383780050e+00 2.72 -3.341551063e+00 2.74 -3.296162837e+00 2.76 -3.247676015e+00 2.78 -3.196205229e+00 2.80 -3.141826993e+00 2.82 -3.084526699e+00 2.84 -3.024197352e+00 2.86 -2.960664104e+00 2.88 -2.893827542e+00 2.90 -2.823998076e+00 2.92 -2.751646175e+00 2.94 -2.677355596e+00 2.96 -2.601867278e+00 2.98 -2.525986411e+00 3.00 -2.450452678e+00 3.02 -2.375913502e+00 3.04 -2.302917251e+00 3.06 -2.231913263e+00 3.08 -2.163257128e+00 3.10 -2.097218497e+00 3.12 -2.033958696e+00 3.14 -1.973539082e+00 3.16 -1.915970893e+00 3.18 -1.861229620e+00 3.20 -1.809266404e+00 3.22 -1.760018235e+00 3.24 -1.713416843e+00 3.26 -1.669396230e+00 3.28 -1.627898908e+00 3.30 -1.588880932e+00 3.32 -1.552315083e+00 3.34 -1.518158956e+00 3.36 -1.486227331e+00 3.38 -1.456293839e+00 3.40 -1.428142284e+00 3.42 -1.401566894e+00 3.44 -1.376372341e+00 3.46 -1.352373587e+00 3.48 -1.329395554e+00 3.50 -1.307272709e+00 3.52 -1.285848504e+00 3.54 -1.264974620e+00 3.56 -1.244510655e+00 3.58 -1.224377817e+00 3.60 -1.204582807e+00 3.62 -1.185124768e+00 3.64 -1.166001792e+00 3.66 -1.147219347e+00 3.68 -1.128793081e+00 3.70 -1.110745666e+00 3.72 -1.093096750e+00 3.74 -1.075879919e+00 3.76 -1.059119734e+00 3.78 -1.042805023e+00 3.80 -1.027006558e+00 3.82 -1.011820106e+00 3.84 -9.971744507e-01 3.86 -9.829638422e-01 3.88 -9.691992830e-01 3.90 -9.559452422e-01 3.92 -9.432752858e-01 3.94 -9.312362103e-01 3.96 -9.198217550e-01 3.98 -9.090378467e-01 4.00 -8.988897627e-01 4.02 -8.892988613e-01 4.04 -8.801587566e-01 4.06 -8.713603278e-01 4.08 -8.627987136e-01 4.10 -8.543731943e-01 4.12 -8.459951630e-01 4.14 -8.376355339e-01 4.16 -8.292877440e-01 4.18 -8.209457915e-01 4.20 -8.126041571e-01 4.22 -8.042577859e-01 4.24 -7.959020735e-01 4.26 -7.875328503e-01 4.28 -7.791463658e-01 4.30 -7.707392755e-01 4.32 -7.623086243e-01 4.34 -7.538518339e-01 4.36 -7.453666866e-01 4.38 -7.368513137e-01 4.40 -7.283041792e-01 4.42 -7.197240697e-01 4.44 -7.111100770e-01 4.46 -7.024615879e-01 4.48 -6.937782706e-01 4.50 -6.850600601e-01 4.52 -6.763071490e-01 4.54 -6.675199722e-01 4.56 -6.586991959e-01 4.58 -6.498457070e-01 4.60 -6.409605979e-01 4.62 -6.320451820e-01 4.64 -6.231010691e-01 4.66 -6.141300586e-01 4.68 -6.051340858e-01 4.70 -5.961152161e-01 4.72 -5.870756358e-01 4.74 -5.780177000e-01 4.76 -5.689441339e-01 4.78 -5.598577886e-01 4.80 -5.507615404e-01 4.82 -5.416582903e-01 4.84 -5.325509635e-01 4.86 -5.234424972e-01 4.88 -5.143358324e-01 4.90 -5.052339256e-01 4.92 -4.961397608e-01 4.94 -4.870563064e-01 4.96 -4.779865125e-01 4.98 -4.689333714e-01 5.00 -4.598998506e-01 5.02 -4.508888698e-01 5.04 -4.419034521e-01 5.06 -4.329464736e-01 5.08 -4.240208539e-01 5.10 -4.151295470e-01 5.12 -4.062753561e-01 5.14 -3.974612199e-01 5.16 -3.886898518e-01 5.18 -3.799644128e-01 5.20 -3.712871185e-01 5.22 -3.626608228e-01 5.24 -3.540885073e-01 5.26 -3.455737317e-01 5.28 -3.371187284e-01 5.30 -3.287228566e-01 5.32 -3.203884673e-01 5.34 -3.121226097e-01 5.36 -3.039360854e-01 5.38 -2.958293435e-01 5.40 -2.877888572e-01 5.42 -2.797939748e-01 5.44 -2.718554743e-01 5.46 -2.640031239e-01 5.48 -2.563000891e-01 5.50 -2.487591355e-01 5.52 -2.413751826e-01 5.54 -2.340137244e-01 5.56 -2.266063023e-01 5.58 -2.190592669e-01 5.60 -2.113967575e-01 5.62 -2.038605580e-01 5.64 -1.965624439e-01 5.66 -1.897206459e-01 5.68 -1.835878012e-01 5.70 -1.779965809e-01 5.72 -1.726617490e-01 5.74 -1.674125558e-01 5.76 -1.620816392e-01 5.78 -1.563329820e-01 5.80 -1.499454303e-01 5.82 -1.429506547e-01 5.84 -1.354761766e-01 5.86 -1.276032610e-01 5.88 -1.194206714e-01 5.90 -1.110015172e-01 5.92 -1.024452767e-01 5.94 -9.397623251e-02 5.96 -8.576616317e-02 5.98 -7.793446905e-02 6.00 -7.055939666e-02