# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Terentyev-D-Bakaev-A-et-al--Fe-Cu-Ni-Mn # implementation = 2013--Bonny-G--Fe-Cu-Ni-Mn--LAMMPS--ipr1 # composition = CuFe2 # 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 2024-01-04 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 7.458507962e+02 0.90 6.824981672e+02 0.92 6.255199185e+02 0.94 5.741098498e+02 0.96 5.276001649e+02 0.98 4.855059143e+02 1.00 4.474026053e+02 1.02 4.128874224e+02 1.04 3.816314514e+02 1.06 3.533810193e+02 1.08 3.278871895e+02 1.10 3.048850361e+02 1.12 2.841060111e+02 1.14 2.652899317e+02 1.16 2.481910265e+02 1.18 2.325832475e+02 1.20 2.182613701e+02 1.22 2.050293958e+02 1.24 1.926794097e+02 1.26 1.810512973e+02 1.28 1.700795251e+02 1.30 1.596403838e+02 1.32 1.496974011e+02 1.34 1.402363722e+02 1.36 1.312479620e+02 1.38 1.227152528e+02 1.40 1.146168987e+02 1.42 1.069320631e+02 1.44 9.964495240e+01 1.46 9.274211087e+01 1.48 8.620772470e+01 1.50 8.002797257e+01 1.52 7.419220221e+01 1.54 6.868841614e+01 1.56 6.350129563e+01 1.58 5.861309412e+01 1.60 5.400636994e+01 1.62 4.966580227e+01 1.64 4.557649529e+01 1.66 4.172345472e+01 1.68 3.809331745e+01 1.70 3.467384738e+01 1.72 3.145372848e+01 1.74 2.842095868e+01 1.76 2.555491081e+01 1.78 2.285149980e+01 1.80 2.031037145e+01 1.82 1.793121131e+01 1.84 1.571369167e+01 1.86 1.365686413e+01 1.88 1.175772345e+01 1.90 1.001179339e+01 1.92 8.414061820e+00 1.94 6.957340438e+00 1.96 5.633341261e+00 1.98 4.433816705e+00 2.00 3.350472539e+00 2.02 2.375069695e+00 2.04 1.500301942e+00 2.06 7.203496109e-01 2.08 2.971678617e-02 2.10 -5.770877310e-01 2.12 -1.105447846e+00 2.14 -1.560709231e+00 2.16 -1.948198989e+00 2.18 -2.273291256e+00 2.20 -2.541757926e+00 2.22 -2.759528137e+00 2.24 -2.932464946e+00 2.26 -3.066359154e+00 2.28 -3.166542893e+00 2.30 -3.238357289e+00 2.32 -3.287398316e+00 2.34 -3.319251396e+00 2.36 -3.339428302e+00 2.38 -3.351156698e+00 2.40 -3.355252030e+00 2.42 -3.352401707e+00 2.44 -3.343248202e+00 2.46 -3.328341293e+00 2.48 -3.308182869e+00 2.50 -3.283266812e+00 2.52 -3.254083843e+00 2.54 -3.221123671e+00 2.56 -3.184870020e+00 2.58 -3.145798970e+00 2.60 -3.104308700e+00 2.62 -3.060613610e+00 2.64 -3.014928226e+00 2.66 -2.967401363e+00 2.68 -2.918183451e+00 2.70 -2.867445389e+00 2.72 -2.815366445e+00 2.74 -2.762127259e+00 2.76 -2.707913962e+00 2.78 -2.652988296e+00 2.80 -2.597652754e+00 2.82 -2.542205684e+00 2.84 -2.486941040e+00 2.86 -2.432147747e+00 2.88 -2.378021599e+00 2.90 -2.324504182e+00 2.92 -2.271509022e+00 2.94 -2.218950009e+00 2.96 -2.166738065e+00 2.98 -2.114782565e+00 3.00 -2.062992637e+00 3.02 -2.011278163e+00 3.04 -1.959550320e+00 3.06 -1.907721486e+00 3.08 -1.855704609e+00 3.10 -1.803451033e+00 3.12 -1.751009710e+00 3.14 -1.698443130e+00 3.16 -1.645812986e+00 3.18 -1.593182951e+00 3.20 -1.540622382e+00 3.22 -1.488221969e+00 3.24 -1.436178835e+00 3.26 -1.384745990e+00 3.28 -1.334189388e+00 3.30 -1.284783414e+00 3.32 -1.236805966e+00 3.34 -1.190484960e+00 3.36 -1.145866125e+00 3.38 -1.102950833e+00 3.40 -1.061734856e+00 3.42 -1.022209140e+00 3.44 -9.843597115e-01 3.46 -9.481667609e-01 3.48 -9.136037685e-01 3.50 -8.806367096e-01 3.52 -8.492233699e-01 3.54 -8.193126753e-01 3.56 -7.908441120e-01 3.58 -7.637525831e-01 3.60 -7.379887443e-01 3.62 -7.135007463e-01 3.64 -6.902260866e-01 3.66 -6.680997739e-01 3.68 -6.470730978e-01 3.70 -6.270958935e-01 3.72 -6.081140673e-01 3.74 -5.900683953e-01 3.76 -5.728960077e-01 3.78 -5.565293784e-01 3.80 -5.408971475e-01 3.82 -5.259304964e-01 3.84 -5.115970844e-01 3.86 -4.978806918e-01 3.88 -4.847616656e-01 3.90 -4.722167536e-01 3.92 -4.602219023e-01 3.94 -4.487500968e-01 3.96 -4.377707657e-01 3.98 -4.272501771e-01 4.00 -4.171594915e-01 4.02 -4.074667265e-01 4.04 -3.981374733e-01 4.06 -3.891368790e-01 4.08 -3.804294132e-01 4.10 -3.719764191e-01 4.12 -3.637450338e-01 4.14 -3.557058318e-01 4.16 -3.478300968e-01 4.18 -3.400888521e-01 4.20 -3.324400187e-01 4.22 -3.248578284e-01 4.24 -3.173480178e-01 4.26 -3.099227032e-01 4.28 -3.025938437e-01 4.30 -2.953726101e-01 4.32 -2.881628687e-01 4.34 -2.809427632e-01 4.36 -2.737869513e-01 4.38 -2.667549844e-01 4.40 -2.598935765e-01 4.42 -2.532385783e-01 4.44 -2.468166916e-01 4.46 -2.406469545e-01 4.48 -2.347921780e-01 4.50 -2.293031772e-01 4.52 -2.240108570e-01 4.54 -2.187704003e-01 4.56 -2.134685578e-01 4.58 -2.080184826e-01 4.60 -2.023547262e-01 4.62 -1.964298323e-01 4.64 -1.902110366e-01 4.66 -1.836769934e-01 4.68 -1.768153943e-01 4.70 -1.696210022e-01 4.72 -1.620934830e-01 4.74 -1.541975289e-01 4.76 -1.459887046e-01 4.78 -1.375649010e-01 4.80 -1.290098951e-01 4.82 -1.203959918e-01 4.84 -1.117860780e-01 4.86 -1.032356967e-01 4.88 -9.479494123e-02 4.90 -8.651013578e-02 4.92 -7.842527767e-02 4.94 -7.058319344e-02 4.96 -6.302634677e-02 4.98 -5.579722613e-02 5.00 -4.893824528e-02 5.02 -4.249109581e-02 5.04 -3.649290257e-02 5.06 -3.097178254e-02 5.08 -2.594982229e-02 5.10 -2.144180522e-02 5.12 -1.745347861e-02 5.14 -1.398031734e-02 5.16 -1.100700414e-02 5.18 -8.507740651e-03 5.20 -6.447373932e-03 5.22 -4.783199347e-03 5.24 -3.467210585e-03 5.26 -2.448528066e-03 5.28 -1.677201083e-03 5.30 -1.108945179e-03 5.32 -7.033383100e-04 5.34 -4.242118476e-04 5.36 -2.402920369e-04 5.38 -1.254201209e-04 5.40 -5.843994410e-05 5.42 -2.285047587e-05 5.44 -6.314481198e-06 5.46 -9.938724493e-08 5.48 1.492481216e-06 5.50 1.665863444e-06 5.52 1.666666667e-06 5.54 1.666666667e-06 5.56 1.666666667e-06 5.58 1.666666667e-06 5.60 1.666666667e-06 5.62 1.666666667e-06 5.64 1.666666667e-06 5.66 1.666666667e-06 5.68 1.666666667e-06 5.70 1.666666667e-06 5.72 1.666666667e-06 5.74 1.666666667e-06 5.76 1.666666667e-06 5.78 1.666666667e-06 5.80 1.666666667e-06 5.82 1.666666667e-06 5.84 1.666666667e-06 5.86 1.666666667e-06 5.88 1.666666667e-06 5.90 1.666666667e-06 5.92 1.666666667e-06 5.94 1.666666667e-06 5.96 1.666666667e-06 5.98 1.666666667e-06 6.00 1.666666667e-06