# 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 = Al2Mn # 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 7.591328771e+02 0.92 6.981256109e+02 0.94 6.406016641e+02 0.96 5.866049237e+02 0.98 5.362488357e+02 1.00 4.895021422e+02 1.02 4.462486821e+02 1.04 4.063259440e+02 1.06 3.695491793e+02 1.08 3.357260090e+02 1.10 3.046649081e+02 1.12 2.761798308e+02 1.14 2.500924922e+02 1.16 2.262332879e+02 1.18 2.044414704e+02 1.20 1.845649633e+02 1.22 1.664600320e+02 1.24 1.499909288e+02 1.26 1.350295673e+02 1.28 1.214552445e+02 1.30 1.091544083e+02 1.32 9.802045883e+01 1.34 8.795356876e+01 1.36 7.886050916e+01 1.38 7.065446966e+01 1.40 6.325486490e+01 1.42 5.658712260e+01 1.44 5.058245186e+01 1.46 4.517759014e+01 1.48 4.031453510e+01 1.50 3.594026527e+01 1.52 3.200644762e+01 1.54 2.846913872e+01 1.56 2.528848414e+01 1.58 2.242842037e+01 1.60 1.985638199e+01 1.62 1.754301789e+01 1.64 1.546191866e+01 1.66 1.358935694e+01 1.68 1.190404256e+01 1.70 1.038689299e+01 1.72 9.020819826e+00 1.74 7.790531478e+00 1.76 6.682353466e+00 1.78 5.684082585e+00 1.80 4.784822119e+00 1.82 3.974825470e+00 1.84 3.245371348e+00 1.86 2.588614020e+00 1.88 1.997455376e+00 1.90 1.465475855e+00 1.92 9.868756121e-01 1.94 5.564201355e-01 1.96 1.693884869e-01 1.98 -1.784791837e-01 2.00 -4.910263790e-01 2.02 -7.717186665e-01 2.04 -1.023677017e+00 2.06 -1.249697368e+00 2.08 -1.452290699e+00 2.10 -1.633718104e+00 2.12 -1.796014773e+00 2.14 -1.941011814e+00 2.16 -2.070356140e+00 2.18 -2.185528580e+00 2.20 -2.287860367e+00 2.22 -2.378548098e+00 2.24 -2.458667342e+00 2.26 -2.529184953e+00 2.28 -2.590969879e+00 2.30 -2.644738062e+00 2.32 -2.691003494e+00 2.34 -2.730232588e+00 2.36 -2.762867143e+00 2.38 -2.789325859e+00 2.40 -2.810005768e+00 2.42 -2.825283523e+00 2.44 -2.835516612e+00 2.46 -2.841038049e+00 2.48 -2.841724437e+00 2.50 -2.837442466e+00 2.52 -2.830908102e+00 2.54 -2.821003965e+00 2.56 -2.808044214e+00 2.58 -2.792319477e+00 2.60 -2.774098634e+00 2.62 -2.753630433e+00 2.64 -2.731144919e+00 2.66 -2.706854706e+00 2.68 -2.680956117e+00 2.70 -2.653630186e+00 2.72 -2.625043582e+00 2.74 -2.595349451e+00 2.76 -2.564688234e+00 2.78 -2.533188475e+00 2.80 -2.500967645e+00 2.82 -2.468132998e+00 2.84 -2.434782448e+00 2.86 -2.401005461e+00 2.88 -2.366883925e+00 2.90 -2.332492979e+00 2.92 -2.297901749e+00 2.94 -2.263173998e+00 2.96 -2.228368645e+00 2.98 -2.193540184e+00 3.00 -2.158739001e+00 3.02 -2.123936511e+00 3.04 -2.088240637e+00 3.06 -2.051338171e+00 3.08 -2.017088321e+00 3.10 -1.983114423e+00 3.12 -1.949396210e+00 3.14 -1.915959966e+00 3.16 -1.882829180e+00 3.18 -1.850024723e+00 3.20 -1.817565023e+00 3.22 -1.785466239e+00 3.24 -1.753742434e+00 3.26 -1.722405730e+00 3.28 -1.691466466e+00 3.30 -1.660933341e+00 3.32 -1.630813548e+00 3.34 -1.601112903e+00 3.36 -1.571835961e+00 3.38 -1.542986130e+00 3.40 -1.514565774e+00 3.42 -1.486576307e+00 3.44 -1.459018283e+00 3.46 -1.431891483e+00 3.48 -1.405194989e+00 3.50 -1.378927254e+00 3.52 -1.353086173e+00 3.54 -1.327669138e+00 3.56 -1.302673100e+00 3.58 -1.278094614e+00 3.60 -1.253929895e+00 3.62 -1.230174851e+00 3.64 -1.206825132e+00 3.66 -1.183876162e+00 3.68 -1.161323170e+00 3.70 -1.139161225e+00 3.72 -1.117385259e+00 3.74 -1.095990097e+00 3.76 -1.074970472e+00 3.78 -1.054321052e+00 3.80 -1.034036455e+00 3.82 -1.014111264e+00 3.84 -9.945400461e-01 3.86 -9.753173611e-01 3.88 -9.564377757e-01 3.90 -9.378958728e-01 3.92 -9.196862610e-01 3.94 -9.018035826e-01 3.96 -8.842425200e-01 3.98 -8.669978030e-01 4.00 -8.500642127e-01 4.02 -8.334365872e-01 4.04 -8.171098247e-01 4.06 -8.010788868e-01 4.08 -7.853388018e-01 4.10 -7.698846658e-01 4.12 -7.547116456e-01 4.14 -7.398149791e-01 4.16 -7.251899768e-01 4.18 -7.108320219e-01 4.20 -6.967365716e-01 4.22 -6.828991561e-01 4.24 -6.693153793e-01 4.26 -6.550032874e-01 4.28 -6.197798768e-01 4.30 -5.011912182e-01 4.32 -2.459841174e-01 4.34 -9.510581807e-02 4.36 -9.023247898e-02 4.38 -8.555182703e-02 4.40 -8.105704558e-02 4.42 -7.674153343e-02 4.44 -7.259889947e-02 4.46 -6.862295746e-02 4.48 -6.480772074e-02 4.50 -6.114739705e-02 4.52 -5.763638330e-02 4.54 -5.426926050e-02 4.56 -5.104078867e-02 4.58 -4.794590183e-02 4.60 -4.497970311e-02 4.62 -4.213745987e-02 4.64 -3.941459894e-02 4.66 -3.680670195e-02 4.68 -3.430950075e-02 4.70 -3.191887285e-02 4.72 -2.963083707e-02 4.74 -2.744154923e-02 4.76 -2.534729786e-02 4.78 -2.334450019e-02 4.80 -2.142969802e-02 4.82 -1.959955385e-02 4.84 -1.785084706e-02 4.86 -1.618047015e-02 4.88 -1.458542512e-02 4.90 -1.306281992e-02 4.92 -1.186152744e-02 4.94 -1.410272539e-02 4.96 -2.526742218e-02 4.98 -3.458979703e-02 5.00 -1.450398005e-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