# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Co-Al # implementation = 2025--Sharifi-H--Fe-Co-Al--LAMMPS--ipr1 # composition = CoFe2 # 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 6.533024345e+02 0.92 5.960493936e+02 0.94 5.435938619e+02 0.96 4.957417299e+02 0.98 4.520729517e+02 1.00 4.104396118e+02 1.02 3.708434795e+02 1.04 3.337836607e+02 1.06 2.995218440e+02 1.08 2.681500563e+02 1.10 2.396427124e+02 1.12 2.138954652e+02 1.14 1.907539414e+02 1.16 1.700347557e+02 1.18 1.515406216e+02 1.20 1.350710110e+02 1.22 1.204294641e+02 1.24 1.074283989e+02 1.26 9.589208005e+01 1.28 8.565824793e+01 1.30 7.657879310e+01 1.32 6.851976092e+01 1.34 6.136090429e+01 1.36 5.499494728e+01 1.38 4.932667355e+01 1.40 4.427192855e+01 1.42 3.975659482e+01 1.44 3.571558496e+01 1.46 3.209187722e+01 1.48 2.883560973e+01 1.50 2.590324472e+01 1.52 2.325680823e+01 1.54 2.086320352e+01 1.56 1.869359751e+01 1.58 1.672287642e+01 1.60 1.492916458e+01 1.62 1.329340376e+01 1.64 1.179898355e+01 1.66 1.043141698e+01 1.68 9.178060855e+00 1.70 8.027872941e+00 1.72 6.971195473e+00 1.74 5.999520314e+00 1.76 5.105298524e+00 1.78 4.281820797e+00 1.80 3.523117162e+00 1.82 2.823869558e+00 1.84 2.179335890e+00 1.86 1.585283073e+00 1.88 1.037928288e+00 1.90 5.338906276e-01 1.92 7.014711766e-02 1.94 -3.560062735e-01 1.96 -7.469897637e-01 1.98 -1.104999902e+00 2.00 -1.432094971e+00 2.02 -1.730218646e+00 2.04 -2.001206117e+00 2.06 -2.246789811e+00 2.08 -2.468604817e+00 2.10 -2.668194036e+00 2.12 -2.847013062e+00 2.14 -3.006434433e+00 2.16 -3.147750736e+00 2.18 -3.272180384e+00 2.20 -3.380872122e+00 2.22 -3.474908704e+00 2.24 -3.555310376e+00 2.26 -3.623038198e+00 2.28 -3.678997184e+00 2.30 -3.724039292e+00 2.32 -3.758966262e+00 2.34 -3.784532307e+00 2.36 -3.801446670e+00 2.38 -3.810376049e+00 2.40 -3.811946900e+00 2.42 -3.806747623e+00 2.44 -3.795330808e+00 2.46 -3.778227483e+00 2.48 -3.755954280e+00 2.50 -3.728993308e+00 2.52 -3.697792364e+00 2.54 -3.662767241e+00 2.56 -3.624303870e+00 2.58 -3.582760325e+00 2.60 -3.538468695e+00 2.62 -3.491736822e+00 2.64 -3.442849930e+00 2.66 -3.392072146e+00 2.68 -3.339647909e+00 2.70 -3.285803302e+00 2.72 -3.230747280e+00 2.74 -3.174672826e+00 2.76 -3.117758029e+00 2.78 -3.060167086e+00 2.80 -3.002051244e+00 2.82 -2.943549677e+00 2.84 -2.884790306e+00 2.86 -2.825890564e+00 2.88 -2.766958113e+00 2.90 -2.708091512e+00 2.92 -2.649380842e+00 2.94 -2.590908290e+00 2.96 -2.532748696e+00 2.98 -2.474970059e+00 3.00 -2.417634022e+00 3.02 -2.360796310e+00 3.04 -2.304507147e+00 3.06 -2.248811653e+00 3.08 -2.193750199e+00 3.10 -2.139358750e+00 3.12 -2.085669187e+00 3.14 -2.032709598e+00 3.16 -1.980504559e+00 3.18 -1.929075394e+00 3.20 -1.878440414e+00 3.22 -1.828615148e+00 3.24 -1.779612551e+00 3.26 -1.731443203e+00 3.28 -1.684115493e+00 3.30 -1.637635795e+00 3.32 -1.592008621e+00 3.34 -1.547236780e+00 3.36 -1.503321514e+00 3.38 -1.460262627e+00 3.40 -1.418058611e+00 3.42 -1.376706758e+00 3.44 -1.336203268e+00 3.46 -1.296543343e+00 3.48 -1.257721285e+00 3.50 -1.219730579e+00 3.52 -1.182563973e+00 3.54 -1.146213553e+00 3.56 -1.110670814e+00 3.58 -1.075926719e+00 3.60 -1.041971765e+00 3.62 -1.008796033e+00 3.64 -9.763892460e-01 3.66 -9.447408097e-01 3.68 -9.138398614e-01 3.70 -8.836753095e-01 3.72 -8.542358714e-01 3.74 -8.255101086e-01 3.76 -7.974864587e-01 3.78 -7.701532657e-01 3.80 -7.434988067e-01 3.82 -7.175113176e-01 3.84 -6.921790158e-01 3.86 -6.674901214e-01 3.88 -6.434328764e-01 3.90 -6.199955624e-01 3.92 -5.971665165e-01 3.94 -5.749341455e-01 3.96 -5.532869394e-01 3.98 -5.322134825e-01 4.00 -5.117024644e-01 4.02 -4.917426892e-01 4.04 -4.723230834e-01 4.06 -4.534327035e-01 4.08 -4.350607423e-01 4.10 -4.171965339e-01 4.12 -3.998295587e-01 4.14 -3.829494471e-01 4.16 -3.665459823e-01 4.18 -3.506091032e-01 4.20 -3.351289060e-01 4.22 -3.200956452e-01 4.24 -3.054997348e-01 4.26 -2.909434683e-01 4.28 -2.683665502e-01 4.30 -2.157563623e-01 4.32 -1.957082384e-01 4.34 -1.998829590e-01 4.36 -1.922790323e-01 4.38 -1.849137564e-01 4.40 -1.777807951e-01 4.42 -1.708739398e-01 4.44 -1.641871077e-01 4.46 -1.577143416e-01 4.48 -1.514498086e-01 4.50 -1.453877996e-01 4.52 -1.395227276e-01 4.54 -1.338491274e-01 4.56 -1.283616543e-01 4.58 -1.230550825e-01 4.60 -1.179243046e-01 4.62 -1.129643297e-01 4.64 -1.081702821e-01 4.66 -1.035374003e-01 4.68 -9.906103491e-02 4.70 -9.473664747e-02 4.72 -9.055980879e-02 4.74 -8.652619726e-02 4.76 -8.263159716e-02 4.78 -7.887189700e-02 4.80 -7.524308775e-02 4.82 -7.174126107e-02 4.84 -6.836260755e-02 4.86 -6.510341488e-02 4.88 -6.196006611e-02 4.90 -5.892903776e-02 4.92 -5.622012285e-02 4.94 -5.646089847e-02 4.96 -6.330037352e-02 4.98 -5.978636182e-02 5.00 -1.978720959e-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