# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = Fe2Ni # 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 3.245699494e+02 0.86 3.031714862e+02 0.88 2.831016347e+02 0.90 2.642786804e+02 0.92 2.466261106e+02 0.94 2.300722667e+02 0.96 2.145500167e+02 0.98 1.999964512e+02 1.00 1.863525983e+02 1.02 1.735631600e+02 1.04 1.615762652e+02 1.06 1.503432426e+02 1.08 1.398184075e+02 1.10 1.299588664e+02 1.12 1.207243339e+02 1.14 1.120769640e+02 1.16 1.039811934e+02 1.18 9.640359585e+01 1.20 8.931274735e+01 1.22 8.267910051e+01 1.24 7.647486810e+01 1.26 7.067391461e+01 1.28 6.525165519e+01 1.30 6.018496164e+01 1.32 5.545207458e+01 1.34 5.103252149e+01 1.36 4.690704015e+01 1.38 4.305750698e+01 1.40 3.946686994e+01 1.42 3.611908572e+01 1.44 3.299906075e+01 1.46 3.009259594e+01 1.48 2.738633467e+01 1.50 2.486771397e+01 1.52 2.252491865e+01 1.54 2.034683805e+01 1.56 1.832302537e+01 1.58 1.644365941e+01 1.60 1.469950844e+01 1.62 1.308189623e+01 1.64 1.158266994e+01 1.66 1.019416991e+01 1.68 8.909201165e+00 1.70 7.721006444e+00 1.72 6.623240873e+00 1.74 5.609947982e+00 1.76 4.675537106e+00 1.78 3.814762051e+00 1.80 3.022700959e+00 1.82 2.294737300e+00 1.84 1.626541946e+00 1.86 1.014056242e+00 1.88 4.534760312e-01 1.90 -5.876340776e-02 1.92 -5.260015873e-01 1.94 -9.513662228e-01 1.96 -1.337785886e+00 1.98 -1.688001945e+00 2.00 -2.004579817e+00 2.02 -2.289919582e+00 2.04 -2.546265997e+00 2.06 -2.775717920e+00 2.08 -2.980237208e+00 2.10 -3.161657094e+00 2.12 -3.321690079e+00 2.14 -3.461935373e+00 2.16 -3.583885894e+00 2.18 -3.688934871e+00 2.20 -3.778382046e+00 2.22 -3.853500248e+00 2.24 -3.915974328e+00 2.26 -3.965888030e+00 2.28 -4.004179953e+00 2.30 -4.032158557e+00 2.32 -4.050674047e+00 2.34 -4.060517486e+00 2.36 -4.062424605e+00 2.38 -4.057079381e+00 2.40 -4.045117399e+00 2.42 -4.027129013e+00 2.44 -4.003662309e+00 2.46 -3.975225898e+00 2.48 -3.942291528e+00 2.50 -3.905296539e+00 2.52 -3.864646172e+00 2.54 -3.820715728e+00 2.56 -3.773852598e+00 2.58 -3.724378165e+00 2.60 -3.672589590e+00 2.62 -3.618761481e+00 2.64 -3.563147462e+00 2.66 -3.505981643e+00 2.68 -3.447479991e+00 2.70 -3.387839900e+00 2.72 -3.326512285e+00 2.74 -3.259632259e+00 2.76 -3.192147615e+00 2.78 -3.129965584e+00 2.80 -3.067424752e+00 2.82 -3.004645841e+00 2.84 -2.941739689e+00 2.86 -2.878808003e+00 2.88 -2.815944053e+00 2.90 -2.753233326e+00 2.92 -2.690754128e+00 2.94 -2.628578150e+00 2.96 -2.566770986e+00 2.98 -2.505392620e+00 3.00 -2.444497872e+00 3.02 -2.384136815e+00 3.04 -2.324355154e+00 3.06 -2.265194576e+00 3.08 -2.206693077e+00 3.10 -2.148885255e+00 3.12 -2.091802577e+00 3.14 -2.035473631e+00 3.16 -1.979924338e+00 3.18 -1.925178162e+00 3.20 -1.871256286e+00 3.22 -1.818177772e+00 3.24 -1.765959705e+00 3.26 -1.714617321e+00 3.28 -1.664164116e+00 3.30 -1.614611944e+00 3.32 -1.565971102e+00 3.34 -1.518250399e+00 3.36 -1.471457221e+00 3.38 -1.425597582e+00 3.40 -1.380676167e+00 3.42 -1.336696372e+00 3.44 -1.293660332e+00 3.46 -1.251568952e+00 3.48 -1.210421929e+00 3.50 -1.170217770e+00 3.52 -1.130953817e+00 3.54 -1.092626260e+00 3.56 -1.055230163e+00 3.58 -1.018759481e+00 3.60 -9.832070824e-01 3.62 -9.485647767e-01 3.64 -9.148233412e-01 3.66 -8.819725534e-01 3.68 -8.500012263e-01 3.70 -8.188972486e-01 3.72 -7.886476276e-01 3.74 -7.592385374e-01 3.76 -7.306553697e-01 3.78 -7.028827899e-01 3.80 -6.759047948e-01 3.82 -6.496453333e-01 3.84 -6.189848056e-01 3.86 -5.618133017e-01 3.88 -4.628273336e-01 3.90 -3.933876604e-01 3.92 -3.770586519e-01 3.94 -3.611310665e-01 3.96 -3.455937227e-01 3.98 -3.304356767e-01 4.00 -3.156462335e-01 4.02 -3.012149555e-01 4.04 -2.871316704e-01 4.06 -2.733864777e-01 4.08 -2.599697539e-01 4.10 -2.468721563e-01 4.12 -2.340846265e-01 4.14 -2.215983921e-01 4.16 -2.094049681e-01 4.18 -1.974961566e-01 4.20 -1.858640472e-01 4.22 -1.745010150e-01 4.24 -1.633997192e-01 4.26 -1.525531006e-01 4.28 -1.419543788e-01 4.30 -1.315970487e-01 4.32 -1.214748770e-01 4.34 -1.115818981e-01 4.36 -1.019124097e-01 4.38 -9.246096828e-02 4.40 -8.322238454e-02 4.42 -7.407010219e-02 4.44 -6.378489848e-02 4.46 -5.010398334e-02 4.48 -2.886497340e-02 4.50 -5.966373046e-23 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 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