# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2010--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Nb-C # implementation = 2010--Kim-H-K--Fe-Nb-C--LAMMPS--ipr1 # composition = FeNb2 # 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 3.718028414e+02 0.88 3.513991185e+02 0.90 3.320174600e+02 0.92 3.136093478e+02 0.94 2.961284842e+02 0.96 2.795306923e+02 0.98 2.637738219e+02 1.00 2.488176592e+02 1.02 2.346238399e+02 1.04 2.211557668e+02 1.06 2.083785306e+02 1.08 1.962588348e+02 1.10 1.847649224e+02 1.12 1.738665079e+02 1.14 1.635347104e+02 1.16 1.537419908e+02 1.18 1.444620913e+02 1.20 1.356699777e+02 1.22 1.273417840e+02 1.24 1.194547599e+02 1.26 1.119872202e+02 1.28 1.049184964e+02 1.30 9.822889083e+01 1.32 9.189963256e+01 1.34 8.591283519e+01 1.36 8.025145665e+01 1.38 7.489926073e+01 1.40 6.984078029e+01 1.42 6.506128215e+01 1.44 6.054673355e+01 1.46 5.628377001e+01 1.48 5.225966475e+01 1.50 4.846229934e+01 1.52 4.488013580e+01 1.54 4.150218981e+01 1.56 3.831800524e+01 1.58 3.531762972e+01 1.60 3.249159136e+01 1.62 2.983087651e+01 1.64 2.732690851e+01 1.66 2.497152739e+01 1.68 2.275697048e+01 1.70 2.067585395e+01 1.72 1.872115508e+01 1.74 1.688619542e+01 1.76 1.516462471e+01 1.78 1.355040541e+01 1.80 1.203779812e+01 1.82 1.062134749e+01 1.84 9.295868897e+00 1.86 8.056435625e+00 1.88 6.898366707e+00 1.90 5.817215288e+00 1.92 4.808757520e+00 1.94 3.868981972e+00 1.96 2.994079524e+00 1.98 2.180433719e+00 2.00 1.424611566e+00 2.02 7.233547620e-01 2.04 7.357131743e-02 2.06 -5.276724303e-01 2.08 -1.083159433e+00 2.10 -1.595529201e+00 2.12 -2.067284725e+00 2.14 -2.500799091e+00 2.16 -2.898321775e+00 2.18 -3.261984650e+00 2.20 -3.593807714e+00 2.22 -3.895704549e+00 2.24 -4.169487524e+00 2.26 -4.416871866e+00 2.28 -4.639419236e+00 2.30 -4.838598969e+00 2.32 -5.016203007e+00 2.34 -5.173403281e+00 2.36 -5.311500957e+00 2.38 -5.431726188e+00 2.40 -5.535241651e+00 2.42 -5.623145908e+00 2.44 -5.696476611e+00 2.46 -5.756213554e+00 2.48 -5.803281573e+00 2.50 -5.838553315e+00 2.52 -5.862851868e+00 2.54 -5.876953264e+00 2.56 -5.881588866e+00 2.58 -5.877447634e+00 2.60 -5.865178280e+00 2.62 -5.845391326e+00 2.64 -5.818661051e+00 2.66 -5.785527350e+00 2.68 -5.746497495e+00 2.70 -5.702047821e+00 2.72 -5.652625314e+00 2.74 -5.598649129e+00 2.76 -5.540511676e+00 2.78 -5.478236901e+00 2.80 -5.409958816e+00 2.82 -5.338012870e+00 2.84 -5.266845429e+00 2.86 -5.193130184e+00 2.88 -5.117127665e+00 2.90 -5.039080340e+00 2.92 -4.959213579e+00 2.94 -4.877736566e+00 2.96 -4.794843178e+00 2.98 -4.710712820e+00 3.00 -4.625511228e+00 3.02 -4.539391242e+00 3.04 -4.452493545e+00 3.06 -4.364947389e+00 3.08 -4.276871292e+00 3.10 -4.188373726e+00 3.12 -4.099553793e+00 3.14 -4.010501898e+00 3.16 -3.921300426e+00 3.18 -3.832024417e+00 3.20 -3.742742268e+00 3.22 -3.653516448e+00 3.24 -3.564404245e+00 3.26 -3.475458549e+00 3.28 -3.386728675e+00 3.30 -3.298261244e+00 3.32 -3.210101117e+00 3.34 -3.122292387e+00 3.36 -3.034879442e+00 3.38 -2.947908086e+00 3.40 -2.861426720e+00 3.42 -2.775487568e+00 3.44 -2.690147925e+00 3.46 -2.605471413e+00 3.48 -2.521529184e+00 3.50 -2.438401038e+00 3.52 -2.356176378e+00 3.54 -2.274954936e+00 3.56 -2.194847166e+00 3.58 -2.115974226e+00 3.60 -2.038467439e+00 3.62 -1.962467147e+00 3.64 -1.888120881e+00 3.66 -1.815580803e+00 3.68 -1.745000418e+00 3.70 -1.676530602e+00 3.72 -1.610315069e+00 3.74 -1.546485449e+00 3.76 -1.485156235e+00 3.78 -1.426419880e+00 3.80 -1.370342394e+00 3.82 -1.316959740e+00 3.84 -1.266275361e+00 3.86 -1.218259035e+00 3.88 -1.172847224e+00 3.90 -1.129943615e+00 3.92 -1.084622002e+00 3.94 -9.992717975e-01 3.96 -8.344010398e-01 3.98 -6.528123564e-01 4.00 -6.259047819e-01 4.02 -6.074107672e-01 4.04 -5.891501928e-01 4.06 -5.711081119e-01 4.08 -5.532698765e-01 4.10 -5.356211936e-01 4.12 -5.181481962e-01 4.14 -5.008375255e-01 4.16 -4.836764285e-01 4.18 -4.666528685e-01 4.20 -4.497556522e-01 4.22 -4.329745749e-01 4.24 -4.163005862e-01 4.26 -3.997259764e-01 4.28 -3.832445889e-01 4.30 -3.668520560e-01 4.32 -3.505460632e-01 4.34 -3.343266380e-01 4.36 -3.181964652e-01 4.38 -3.021612232e-01 4.40 -2.862299366e-01 4.42 -2.704153359e-01 4.44 -2.547342107e-01 4.46 -2.392077404e-01 4.48 -2.238617762e-01 4.50 -2.087270489e-01 4.52 -1.933180300e-01 4.54 -1.716467367e-01 4.56 -1.310294874e-01 4.58 -6.285953231e-02 4.60 -1.133031515e-22 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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