# 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 = AlCo2 # 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 2.545268498e+02 0.98 2.332466292e+02 1.00 2.142313133e+02 1.02 1.968144115e+02 1.04 1.805790339e+02 1.06 1.660837643e+02 1.08 1.528432499e+02 1.10 1.406869304e+02 1.12 1.293343927e+02 1.14 1.188059918e+02 1.16 1.093113415e+02 1.18 1.005418195e+02 1.20 9.273668743e+01 1.22 8.530494177e+01 1.24 7.834024269e+01 1.26 7.205961778e+01 1.28 6.626345835e+01 1.30 6.097642830e+01 1.32 5.592461310e+01 1.34 5.145267725e+01 1.36 4.713714379e+01 1.38 4.318565648e+01 1.40 3.951000839e+01 1.42 3.611753171e+01 1.44 3.322666250e+01 1.46 3.055901382e+01 1.48 2.783900615e+01 1.50 2.532746499e+01 1.52 2.306086793e+01 1.54 2.108130525e+01 1.56 1.908089708e+01 1.58 1.727474863e+01 1.60 1.556506354e+01 1.62 1.398643731e+01 1.64 1.252895237e+01 1.66 1.123422869e+01 1.68 1.007036780e+01 1.70 8.912322959e+00 1.72 7.844216592e+00 1.74 6.977611328e+00 1.76 6.059630454e+00 1.78 5.213990510e+00 1.80 4.435373976e+00 1.82 3.787050766e+00 1.84 3.121920268e+00 1.86 2.678323919e+00 1.88 2.103280015e+00 1.90 1.575723498e+00 1.92 1.092188597e+00 1.94 7.098862616e-01 1.96 3.002835118e-01 1.98 -7.387101193e-02 2.00 -4.151625596e-01 2.02 -7.259890876e-01 2.04 -1.008575539e+00 2.06 -1.264986951e+00 2.08 -1.497140495e+00 2.10 -1.631746801e+00 2.12 -1.784900344e+00 2.14 -1.962540602e+00 2.16 -2.121736312e+00 2.18 -2.263856544e+00 2.20 -2.390174075e+00 2.22 -2.501872343e+00 2.24 -2.479159138e+00 2.26 -2.573060034e+00 2.28 -2.654859094e+00 2.30 -2.725479650e+00 2.32 -2.785780776e+00 2.34 -2.836561784e+00 2.36 -2.878566397e+00 2.38 -2.912486616e+00 2.40 -2.938966305e+00 2.42 -2.958604518e+00 2.44 -2.917065693e+00 2.46 -2.928415813e+00 2.48 -2.934225668e+00 2.50 -2.934961245e+00 2.52 -2.846057184e+00 2.54 -2.843142581e+00 2.56 -2.836045271e+00 2.58 -2.825132868e+00 2.60 -2.810747244e+00 2.62 -2.793206245e+00 2.64 -2.772805304e+00 2.66 -2.749818938e+00 2.68 -2.724502142e+00 2.70 -2.697091695e+00 2.72 -2.667807374e+00 2.74 -2.606330683e+00 2.76 -2.575600206e+00 2.78 -2.543468922e+00 2.80 -2.510104499e+00 2.82 -2.475662276e+00 2.84 -2.440286084e+00 2.86 -2.404109013e+00 2.88 -2.367254125e+00 2.90 -2.329835121e+00 2.92 -2.291956970e+00 2.94 -2.253716488e+00 2.96 -2.215202886e+00 2.98 -2.176498281e+00 3.00 -2.137678170e+00 3.02 -2.098811879e+00 3.04 -2.059962980e+00 3.06 -2.021189679e+00 3.08 -1.982545184e+00 3.10 -1.944078041e+00 3.12 -1.905832461e+00 3.14 -1.867848610e+00 3.16 -1.812360151e+00 3.18 -1.775958058e+00 3.20 -1.739865864e+00 3.22 -1.704112878e+00 3.24 -1.668725458e+00 3.26 -1.633727211e+00 3.28 -1.599139191e+00 3.30 -1.477497565e+00 3.32 -1.447908277e+00 3.34 -1.418585666e+00 3.36 -1.389551194e+00 3.38 -1.360824162e+00 3.40 -1.332421863e+00 3.42 -1.304359714e+00 3.44 -1.276651389e+00 3.46 -1.249308938e+00 3.48 -1.222342904e+00 3.50 -1.195762425e+00 3.52 -1.169575337e+00 3.54 -1.143788270e+00 3.56 -1.118406730e+00 3.58 -1.093435188e+00 3.60 -1.068877153e+00 3.62 -1.044735246e+00 3.64 -1.021011267e+00 3.66 -9.977062622e-01 3.68 -9.748205777e-01 3.70 -9.523539193e-01 3.72 -9.303054038e-01 3.74 -9.086736073e-01 3.76 -8.874566114e-01 3.78 -8.666520455e-01 3.80 -8.462571266e-01 3.82 -8.262686973e-01 3.84 -8.066832597e-01 3.86 -7.245700514e-01 3.88 -7.082848170e-01 3.90 -6.922905785e-01 3.92 -6.765867268e-01 3.94 -6.611723019e-01 3.96 -6.460460213e-01 3.98 -6.312063072e-01 4.00 -6.166513110e-01 4.02 -6.023789371e-01 4.04 -5.883868648e-01 4.06 -5.746725689e-01 4.08 -5.612333390e-01 4.10 -5.480662976e-01 4.12 -5.351684167e-01 4.14 -5.225365340e-01 4.16 -5.101673675e-01 4.18 -4.980575289e-01 4.20 -4.862035369e-01 4.22 -4.746018292e-01 4.24 -4.632487730e-01 4.26 -4.521406764e-01 4.28 -4.412737972e-01 4.30 -4.306443522e-01 4.32 -4.202485257e-01 4.34 -4.100824772e-01 4.36 -4.001423482e-01 4.38 -3.904242694e-01 4.40 -3.809243666e-01 4.42 -3.716387662e-01 4.44 -3.625636009e-01 4.46 -3.536950140e-01 4.48 -3.450291644e-01 4.50 -3.365622300e-01 4.52 -3.282904122e-01 4.54 -3.202099387e-01 4.56 -3.123170668e-01 4.58 -3.046080865e-01 4.60 -2.970793228e-01 4.62 -2.897271378e-01 4.64 -2.825479333e-01 4.66 -2.755381526e-01 4.68 -2.686942816e-01 4.70 -2.620128511e-01 4.72 -2.554904374e-01 4.74 -2.491236640e-01 4.76 -2.429092023e-01 4.78 -2.368437723e-01 4.80 -2.309241438e-01 4.82 -2.251471367e-01 4.84 -2.195096213e-01 4.86 -2.140085191e-01 4.88 -2.086408027e-01 4.90 -2.034034963e-01 4.92 -1.982936754e-01 4.94 -1.933084674e-01 4.96 -1.884450508e-01 4.98 -1.837006560e-01 5.00 -1.790725641e-01 5.02 -1.745581075e-01 5.04 -1.701546692e-01 5.06 -1.658596826e-01 5.08 -1.616706311e-01 5.10 -1.575850477e-01 5.12 -1.536005142e-01 5.14 -1.497146616e-01 5.16 -1.459251685e-01 5.18 -1.422297613e-01 5.20 -1.386262135e-01 5.22 -1.351123449e-01 5.24 -1.316860212e-01 5.26 -1.283451533e-01 5.28 -1.250876966e-01 5.30 -1.219116505e-01 5.32 -1.188150578e-01 5.34 -1.157960037e-01 5.36 -1.128526154e-01 5.38 -1.099830615e-01 5.40 -1.071855511e-01 5.42 -1.044583332e-01 5.44 -1.017996960e-01 5.46 -8.557146402e-02 5.48 -8.347110907e-02 5.50 -8.142116331e-02 5.52 -7.942047484e-02 5.54 -7.746791502e-02 5.56 -7.556237828e-02 5.58 -7.370278173e-02 5.60 -7.188806485e-02 5.62 -7.011718921e-02 5.64 -6.838913807e-02 5.66 -6.670291611e-02 5.68 -6.505754907e-02 5.70 -6.345208342e-02 5.72 -6.188558602e-02 5.74 -6.035714378e-02 5.76 -5.886586334e-02 5.78 -5.741087072e-02 5.80 -5.599131096e-02 5.82 -5.460634785e-02 5.84 -5.325516352e-02 5.86 -5.193695817e-02 5.88 -5.065094970e-02 5.90 -4.939637339e-02 5.92 -4.817248160e-02 5.94 -4.697854340e-02 5.96 -4.581384430e-02 5.98 -4.467768590e-02 6.00 -4.356938558e-02