# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Al-Mn # implementation = 2025--Sharifi-H--Fe-Al-Mn--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 2025-07-01 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 4.926731722e+02 0.92 4.479873746e+02 0.94 4.068490109e+02 0.96 3.692512420e+02 0.98 3.350789015e+02 1.00 3.041488236e+02 1.02 2.762388028e+02 1.04 2.512719703e+02 1.06 2.336258031e+02 1.08 2.229407969e+02 1.10 2.166701431e+02 1.12 2.129622512e+02 1.14 2.105032790e+02 1.16 2.083902294e+02 1.18 2.060305051e+02 1.20 2.030627328e+02 1.22 1.992947529e+02 1.24 1.946554638e+02 1.26 1.891576955e+02 1.28 1.828699151e+02 1.30 1.758949253e+02 1.32 1.683540759e+02 1.34 1.603758084e+02 1.36 1.520875585e+02 1.38 1.436102500e+02 1.40 1.350547577e+02 1.42 1.265198477e+02 1.44 1.180912287e+02 1.46 1.098413766e+02 1.48 1.018299284e+02 1.50 9.410446984e+01 1.52 8.670153482e+01 1.54 7.964773485e+01 1.56 7.296093802e+01 1.58 6.665144168e+01 1.60 6.072310344e+01 1.62 5.517440207e+01 1.64 4.999941051e+01 1.66 4.518867303e+01 1.68 4.072998614e+01 1.70 3.660908356e+01 1.72 3.281022085e+01 1.74 2.931661626e+01 1.76 2.611083525e+01 1.78 2.317513826e+01 1.80 2.049178071e+01 1.82 1.804329925e+01 1.84 1.581270604e+01 1.86 1.378363275e+01 1.88 1.194043555e+01 1.90 1.026827118e+01 1.92 8.753143682e+00 1.94 7.381928208e+00 1.96 6.142376976e+00 1.98 5.023110568e+00 2.00 4.013598029e+00 2.02 3.104128506e+00 2.04 2.285794365e+00 2.06 1.550578610e+00 2.08 8.912059177e-01 2.10 3.010117496e-01 2.12 -2.261162405e-01 2.14 -6.958003625e-01 2.16 -1.113327915e+00 2.18 -1.483130827e+00 2.20 -1.809634249e+00 2.22 -2.096837239e+00 2.24 -2.348373943e+00 2.26 -2.567573004e+00 2.28 -2.757481909e+00 2.30 -2.920889432e+00 2.32 -3.060346389e+00 2.34 -3.178184715e+00 2.36 -3.276535083e+00 2.38 -3.357343171e+00 2.40 -3.422384608e+00 2.42 -3.473278811e+00 2.44 -3.511501708e+00 2.46 -3.538397468e+00 2.48 -3.555189330e+00 2.50 -3.562989572e+00 2.52 -3.562808688e+00 2.54 -3.555563869e+00 2.56 -3.542086788e+00 2.58 -3.523178349e+00 2.60 -3.499954865e+00 2.62 -3.472397774e+00 2.64 -3.440857254e+00 2.66 -3.406190750e+00 2.68 -3.368849235e+00 2.70 -3.329237931e+00 2.72 -3.287720317e+00 2.74 -3.244621813e+00 2.76 -3.200233172e+00 2.78 -3.154813587e+00 2.80 -3.108593553e+00 2.82 -3.061777482e+00 2.84 -3.014546113e+00 2.86 -2.967058714e+00 2.88 -2.919455105e+00 2.90 -2.871857506e+00 2.92 -2.824372234e+00 2.94 -2.777091256e+00 2.96 -2.730093601e+00 2.98 -2.683446661e+00 3.00 -2.637207373e+00 3.02 -2.590919392e+00 3.04 -2.538205128e+00 3.06 -2.475221778e+00 3.08 -2.431448265e+00 3.10 -2.388650666e+00 3.12 -2.346443574e+00 3.14 -2.304834412e+00 3.16 -2.263826597e+00 3.18 -2.223420050e+00 3.20 -2.183611657e+00 3.22 -2.144395679e+00 3.24 -2.105764127e+00 3.26 -2.067707104e+00 3.28 -2.030213106e+00 3.30 -1.993269298e+00 3.32 -1.956861762e+00 3.34 -1.920975717e+00 3.36 -1.885595720e+00 3.38 -1.850705845e+00 3.40 -1.816289846e+00 3.42 -1.782331298e+00 3.44 -1.748813729e+00 3.46 -1.715720733e+00 3.48 -1.683036082e+00 3.50 -1.650743812e+00 3.52 -1.618828314e+00 3.54 -1.587274405e+00 3.56 -1.556067406e+00 3.58 -1.525193197e+00 3.60 -1.494638281e+00 3.62 -1.464389834e+00 3.64 -1.434435757e+00 3.66 -1.404764717e+00 3.68 -1.375366196e+00 3.70 -1.346230525e+00 3.72 -1.317348925e+00 3.74 -1.288713538e+00 3.76 -1.260317463e+00 3.78 -1.232154783e+00 3.80 -1.204220593e+00 3.82 -1.176511026e+00 3.84 -1.149023274e+00 3.86 -1.121755603e+00 3.88 -1.094707373e+00 3.90 -1.067879043e+00 3.92 -1.041272177e+00 3.94 -1.014889443e+00 3.96 -9.887346053e-01 3.98 -9.628125099e-01 4.00 -9.371290616e-01 4.02 -9.116911927e-01 4.04 -8.865068223e-01 4.06 -8.615848063e-01 4.08 -8.369348761e-01 4.10 -8.125675677e-01 4.12 -7.884941390e-01 4.14 -7.647264773e-01 4.16 -7.412769954e-01 4.18 -7.181585180e-01 4.20 -6.953841585e-01 4.22 -6.729671881e-01 4.24 -6.509208970e-01 4.26 -6.290074070e-01 4.28 -6.024881658e-01 4.30 -5.636783981e-01 4.32 -5.465026788e-01 4.34 -5.433488527e-01 4.36 -5.311173033e-01 4.38 -5.190870639e-01 4.40 -5.072519638e-01 4.42 -4.956062482e-01 4.44 -4.841445823e-01 4.46 -4.728620489e-01 4.48 -4.617541413e-01 4.50 -4.508167518e-01 4.52 -4.400461560e-01 4.54 -4.294389936e-01 4.56 -4.189922467e-01 4.58 -4.087032158e-01 4.60 -3.985694943e-01 4.62 -3.885889419e-01 4.64 -3.787596576e-01 4.66 -3.690799528e-01 4.68 -3.595483252e-01 4.70 -3.501634328e-01 4.72 -3.409240702e-01 4.74 -3.318291452e-01 4.76 -3.228776581e-01 4.78 -3.140686820e-01 4.80 -3.054013457e-01 4.82 -2.968748177e-01 4.84 -2.884882927e-01 4.86 -2.802409796e-01 4.88 -2.721320916e-01 4.90 -2.641608371e-01 4.92 -2.558152108e-01 4.94 -2.407455576e-01 4.96 -2.023290950e-01 4.98 -1.153220738e-01 5.00 -3.219912481e-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