# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Beland-L-K-Tamm-A-Mu-S-et-al--Fe-Ni-Cr # implementation = 2017--Beland-L-K--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 4.898575561e+02 0.90 4.417909172e+02 0.92 3.990941693e+02 0.94 3.615835728e+02 0.96 3.288235503e+02 0.98 3.001729429e+02 1.00 2.750865768e+02 1.02 2.532161930e+02 1.04 2.342890178e+02 1.06 2.179985290e+02 1.08 2.042573042e+02 1.10 1.922569493e+02 1.12 1.803213365e+02 1.14 1.683162908e+02 1.16 1.562499556e+02 1.18 1.442471472e+02 1.20 1.325698044e+02 1.22 1.214712006e+02 1.24 1.110740365e+02 1.26 1.013938330e+02 1.28 9.238991056e+01 1.30 8.398401048e+01 1.32 7.609094326e+01 1.34 6.867206476e+01 1.36 6.177676137e+01 1.38 5.547767171e+01 1.40 4.981214249e+01 1.42 4.471767183e+01 1.44 4.011693807e+01 1.46 3.594742514e+01 1.48 3.214950116e+01 1.50 2.868476928e+01 1.52 2.553326279e+01 1.54 2.267647778e+01 1.56 2.008546904e+01 1.58 1.772815412e+01 1.60 1.558070952e+01 1.62 1.362391039e+01 1.64 1.184321498e+01 1.66 1.022647734e+01 1.68 8.759506531e+00 1.70 7.428431394e+00 1.72 6.221529212e+00 1.74 5.128381281e+00 1.76 4.140610474e+00 1.78 3.252895648e+00 1.80 2.459462277e+00 1.82 1.750125450e+00 1.84 1.114393044e+00 1.86 5.471471220e-01 1.88 4.343488454e-02 1.90 -4.027128655e-01 1.92 -7.982701407e-01 1.94 -1.150931535e+00 1.96 -1.467495330e+00 1.98 -1.754602208e+00 2.00 -2.018397063e+00 2.02 -2.261978615e+00 2.04 -2.486447449e+00 2.06 -2.692598716e+00 2.08 -2.881654553e+00 2.10 -3.054851490e+00 2.12 -3.212359037e+00 2.14 -3.353261439e+00 2.16 -3.476327330e+00 2.18 -3.580575409e+00 2.20 -3.666104823e+00 2.22 -3.733518295e+00 2.24 -3.783266873e+00 2.26 -3.815846052e+00 2.28 -3.832181586e+00 2.30 -3.834423758e+00 2.32 -3.826016830e+00 2.34 -3.811406921e+00 2.36 -3.794750281e+00 2.38 -3.777787891e+00 2.40 -3.759737887e+00 2.42 -3.739228033e+00 2.44 -3.715540275e+00 2.46 -3.688812970e+00 2.48 -3.659639973e+00 2.50 -3.628287716e+00 2.52 -3.594872856e+00 2.54 -3.559528429e+00 2.56 -3.522403226e+00 2.58 -3.483659975e+00 2.60 -3.443465248e+00 2.62 -3.401920491e+00 2.64 -3.359102062e+00 2.66 -3.315185728e+00 2.68 -3.270458505e+00 2.70 -3.225299400e+00 2.72 -3.180151575e+00 2.74 -3.135294926e+00 2.76 -3.090688220e+00 2.78 -3.046216991e+00 2.80 -3.001847265e+00 2.82 -2.957613415e+00 2.84 -2.913532360e+00 2.86 -2.869615987e+00 2.88 -2.825867242e+00 2.90 -2.782277108e+00 2.92 -2.738834511e+00 2.94 -2.695534541e+00 2.96 -2.652378752e+00 2.98 -2.609370603e+00 3.00 -2.566514336e+00 3.02 -2.523815214e+00 3.04 -2.481287495e+00 3.06 -2.438951371e+00 3.08 -2.396820968e+00 3.10 -2.354858177e+00 3.12 -2.312976070e+00 3.14 -2.271080846e+00 3.16 -2.229072631e+00 3.18 -2.186843690e+00 3.20 -2.144277025e+00 3.22 -2.101247615e+00 3.24 -2.057655124e+00 3.26 -2.013498969e+00 3.28 -1.968860791e+00 3.30 -1.923935409e+00 3.32 -1.879016300e+00 3.34 -1.834369185e+00 3.36 -1.790080530e+00 3.38 -1.746042962e+00 3.40 -1.702071921e+00 3.42 -1.658018861e+00 3.44 -1.613812147e+00 3.46 -1.569475768e+00 3.48 -1.525069533e+00 3.50 -1.480642853e+00 3.52 -1.436230922e+00 3.54 -1.391851238e+00 3.56 -1.347499184e+00 3.58 -1.303142917e+00 3.60 -1.258717584e+00 3.62 -1.214119602e+00 3.64 -1.169202407e+00 3.66 -1.123776566e+00 3.68 -1.077613466e+00 3.70 -1.030464294e+00 3.72 -9.821279209e-01 3.74 -9.325484351e-01 3.76 -8.819521339e-01 3.78 -8.310028188e-01 3.80 -7.808996642e-01 3.82 -7.332485250e-01 3.84 -6.898406025e-01 3.86 -6.522142202e-01 3.88 -6.207952691e-01 3.90 -5.956272926e-01 3.92 -5.765776770e-01 3.94 -5.621380068e-01 3.96 -5.508092080e-01 3.98 -5.415952127e-01 4.00 -5.335580253e-01 4.02 -5.261922213e-01 4.04 -5.192222348e-01 4.06 -5.124347029e-01 4.08 -5.056569317e-01 4.10 -4.987457103e-01 4.12 -4.915829062e-01 4.14 -4.840694180e-01 4.16 -4.761270411e-01 4.18 -4.677475325e-01 4.20 -4.589527585e-01 4.22 -4.497644513e-01 4.24 -4.401595662e-01 4.26 -4.302122445e-01 4.28 -4.200255001e-01 4.30 -4.096777219e-01 4.32 -3.992283523e-01 4.34 -3.887236311e-01 4.36 -3.781952456e-01 4.38 -3.676613774e-01 4.40 -3.571180079e-01 4.42 -3.465517039e-01 4.44 -3.359436663e-01 4.46 -3.252617952e-01 4.48 -3.144602056e-01 4.50 -3.034792759e-01 4.52 -2.922147172e-01 4.54 -2.804948679e-01 4.56 -2.682794026e-01 4.58 -2.555631978e-01 4.60 -2.424046104e-01 4.62 -2.289665089e-01 4.64 -2.155648747e-01 4.66 -2.026822529e-01 4.68 -1.909030566e-01 4.70 -1.807837659e-01 4.72 -1.726875025e-01 4.74 -1.665029796e-01 4.76 -1.618505053e-01 4.78 -1.582363398e-01 4.80 -1.551912125e-01 4.82 -1.523543651e-01 4.84 -1.494989141e-01 4.86 -1.465213576e-01 4.88 -1.433977495e-01 4.90 -1.401213132e-01 4.92 -1.366893790e-01 4.94 -1.331022172e-01 4.96 -1.293619751e-01 4.98 -1.254717266e-01 5.00 -1.214313702e-01 5.02 -1.172208867e-01 5.04 -1.128676762e-01 5.06 -1.084026607e-01 5.08 -1.038478788e-01 5.10 -9.921702576e-02 5.12 -9.451580414e-02 5.14 -8.974212282e-02 5.16 -8.488621308e-02 5.18 -7.993078727e-02 5.20 -7.485146487e-02 5.22 -6.961785866e-02 5.24 -6.419593604e-02 5.26 -5.855259027e-02 5.28 -5.266360434e-02 5.30 -4.652612496e-02 5.32 -4.017577090e-02 5.34 -3.370582730e-02 5.36 -2.728131365e-02 5.38 -2.113609098e-02 5.40 -1.554191820e-02 5.42 -1.075010131e-02 5.44 -6.925844962e-03 5.46 -4.106466281e-03 5.48 -2.203314361e-03 5.50 -1.041518041e-03 5.52 -4.138621500e-04 5.54 -1.261651682e-04 5.56 -2.391571727e-05 5.58 -1.431745079e-06 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