# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Kushnerov-O-I-Ryabtsev-S-I-Bashev-V-F--Co-Cr-Fe-Ni-Mn-Al # implementation = 2025--Kushnerov-O-I--Co-Cr-Fe-Ni-Mn-Al--LAMMPS--ipr1 # composition = AlFe2 # 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 nan 0.92 nan 0.94 nan 0.96 2.505838629e+02 0.98 2.297870847e+02 1.00 2.112408727e+02 1.02 1.942569746e+02 1.04 1.783558930e+02 1.06 1.642027075e+02 1.08 1.512608815e+02 1.10 1.393785443e+02 1.12 1.282412819e+02 1.14 1.178934717e+02 1.16 1.085769033e+02 1.18 9.996055344e+01 1.20 9.233100681e+01 1.22 8.501732908e+01 1.24 7.814490753e+01 1.26 7.196510687e+01 1.28 6.625092769e+01 1.30 6.104064828e+01 1.32 5.603897747e+01 1.34 5.164170309e+01 1.36 4.736022084e+01 1.38 4.344034626e+01 1.40 3.978846270e+01 1.42 3.641551290e+01 1.44 3.356558491e+01 1.46 3.093242588e+01 1.48 2.821741245e+01 1.50 2.570849818e+01 1.52 2.345433330e+01 1.54 2.148982205e+01 1.56 1.948407570e+01 1.58 1.767534838e+01 1.60 1.595765665e+01 1.62 1.437012637e+01 1.64 1.290297509e+01 1.66 1.160946658e+01 1.68 1.044244285e+01 1.70 9.271612948e+00 1.72 8.190493362e+00 1.74 7.322289450e+00 1.76 6.390133716e+00 1.78 5.530354184e+00 1.80 4.737679637e+00 1.82 4.090700889e+00 1.84 3.410647855e+00 1.86 2.969783152e+00 1.88 2.379216819e+00 1.90 1.836521855e+00 1.92 1.338243867e+00 1.94 9.475031899e-01 1.96 5.235535330e-01 1.98 1.354952771e-01 2.00 -2.192560875e-01 2.02 -5.430993210e-01 2.04 -8.382615262e-01 2.06 -1.106811090e+00 2.08 -1.350669571e+00 2.10 -1.488870121e+00 2.12 -1.649053426e+00 2.14 -1.837813494e+00 2.16 -2.007683817e+00 2.18 -2.160043054e+00 2.20 -2.296173939e+00 2.22 -2.417270144e+00 2.24 -2.391744191e+00 2.26 -2.494972159e+00 2.28 -2.585671851e+00 2.30 -2.664779701e+00 2.32 -2.733167803e+00 2.34 -2.791648383e+00 2.36 -2.840977932e+00 2.38 -2.881861055e+00 2.40 -2.914954028e+00 2.42 -2.940868114e+00 2.44 -2.892992219e+00 2.46 -2.910671604e+00 2.48 -2.922471417e+00 2.50 -2.928870705e+00 2.52 -2.836525841e+00 2.54 -2.839097248e+00 2.56 -2.837176656e+00 2.58 -2.831144182e+00 2.60 -2.821353836e+00 2.62 -2.808135249e+00 2.64 -2.791795273e+00 2.66 -2.772619492e+00 2.68 -2.750873615e+00 2.70 -2.726804784e+00 2.72 -2.700642797e+00 2.74 -2.639101031e+00 2.76 -2.611233815e+00 2.78 -2.581767301e+00 2.80 -2.550878179e+00 2.82 -2.518730490e+00 2.84 -2.485476449e+00 2.86 -2.451257222e+00 2.88 -2.416203647e+00 2.90 -2.380436909e+00 2.92 -2.344069172e+00 2.94 -2.307204173e+00 2.96 -2.269937776e+00 2.98 -2.232358485e+00 3.00 -2.194547935e+00 3.02 -2.156581343e+00 3.04 -2.118527935e+00 3.06 -2.080451337e+00 3.08 -2.042409959e+00 3.10 -2.004457331e+00 3.12 -1.966642438e+00 3.14 -1.929010024e+00 3.16 -1.869792966e+00 3.18 -1.833772889e+00 3.20 -1.797988682e+00 3.22 -1.762473773e+00 3.24 -1.727258460e+00 3.26 -1.692370125e+00 3.28 -1.657833428e+00 3.30 -1.527191809e+00 3.32 -1.497888421e+00 3.34 -1.468790997e+00 3.36 -1.439924366e+00 3.38 -1.411311053e+00 3.40 -1.382971439e+00 3.42 -1.354923894e+00 3.44 -1.327184920e+00 3.46 -1.299769270e+00 3.48 -1.272690071e+00 3.50 -1.245958931e+00 3.52 -1.219586046e+00 3.54 -1.193580298e+00 3.56 -1.167949344e+00 3.58 -1.142699706e+00 3.60 -1.117836852e+00 3.62 -1.093365266e+00 3.64 -1.069288529e+00 3.66 -1.045609379e+00 3.68 -1.022329775e+00 3.70 -9.994509579e-01 3.72 -9.769735052e-01 3.74 -9.548973816e-01 3.76 -9.332219885e-01 3.78 -9.119462090e-01 3.80 -8.910684513e-01 3.82 -8.705866877e-01 3.84 -8.504984923e-01 3.86 -7.617530682e-01 3.88 -7.451696456e-01 3.90 -7.288631501e-01 3.92 -7.128340695e-01 3.94 -6.970824882e-01 3.96 -6.816081177e-01 3.98 -6.664103258e-01 4.00 -6.514881630e-01 4.02 -6.368403882e-01 4.04 -6.224654925e-01 4.06 -6.083617213e-01 4.08 -5.945270953e-01 4.10 -5.809594305e-01 4.12 -5.676563564e-01 4.14 -5.546153331e-01 4.16 -5.418336679e-01 4.18 -5.293085301e-01 4.20 -5.170369656e-01 4.22 -5.050159098e-01 4.24 -4.932422002e-01 4.26 -4.817125880e-01 4.28 -4.704237490e-01 4.30 -4.593722934e-01 4.32 -4.485547756e-01 4.34 -4.379677031e-01 4.36 -4.276075440e-01 4.38 -4.174707353e-01 4.40 -4.075536899e-01 4.42 -3.978528026e-01 4.44 -3.883644569e-01 4.46 -3.790850303e-01 4.48 -3.700108995e-01 4.50 -3.611384455e-01 4.52 -3.524640578e-01 4.54 -3.439841384e-01 4.56 -3.356951060e-01 4.58 -3.275933992e-01 4.60 -3.196754797e-01 4.62 -3.119378353e-01 4.64 -3.043769825e-01 4.66 -2.969894687e-01 4.68 -2.897718750e-01 4.70 -2.827208175e-01 4.72 -2.758329495e-01 4.74 -2.691049629e-01 4.76 -2.625335898e-01 4.78 -2.561156037e-01 4.80 -2.498478205e-01 4.82 -2.437270996e-01 4.84 -2.377503448e-01 4.86 -2.319145049e-01 4.88 -2.262165742e-01 4.90 -2.206535935e-01 4.92 -2.152226498e-01 4.94 -2.099208771e-01 4.96 -2.047454567e-01 4.98 -1.996936167e-01 5.00 -1.947626330e-01 5.02 -1.899498284e-01 5.04 -1.852525733e-01 5.06 -1.806682851e-01 5.08 -1.761944280e-01 5.10 -1.718285134e-01 5.12 -1.675680987e-01 5.14 -1.634107879e-01 5.16 -1.593542307e-01 5.18 -1.553961221e-01 5.20 -1.515342025e-01 5.22 -1.477662567e-01 5.24 -1.440901136e-01 5.26 -1.405036461e-01 5.28 -1.370047700e-01 5.30 -1.335914438e-01 5.32 -1.302616683e-01 5.34 -1.270134855e-01 5.36 -1.238449787e-01 5.38 -1.207542714e-01 5.40 -1.177395271e-01 5.42 -1.147989484e-01 5.44 -1.119307766e-01 5.46 -9.244076238e-02 5.48 -9.021659900e-02 5.50 -8.804462812e-02 5.52 -8.592369086e-02 5.54 -8.385265074e-02 5.56 -8.183039337e-02 5.58 -7.985582621e-02 5.60 -7.792787832e-02 5.62 -7.604550008e-02 5.64 -7.420766291e-02 5.66 -7.241335896e-02 5.68 -7.066160089e-02 5.70 -6.895142149e-02 5.72 -6.728187346e-02 5.74 -6.565202908e-02 5.76 -6.406097991e-02 5.78 -6.250783648e-02 5.80 -6.099172802e-02 5.82 -5.951180212e-02 5.84 -5.806722446e-02 5.86 -5.665717849e-02 5.88 -5.528086511e-02 5.90 -5.393750242e-02 5.92 -5.262632535e-02 5.94 -5.134658544e-02 5.96 -5.009755047e-02 5.98 -4.887850421e-02 6.00 -4.768874610e-02