# 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 = 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 nan 0.92 nan 0.94 nan 0.96 2.462260951e+02 0.98 2.263103633e+02 1.00 2.085495174e+02 1.02 1.924271976e+02 1.04 1.771100982e+02 1.06 1.635102817e+02 1.08 1.510927609e+02 1.10 1.396313116e+02 1.12 1.288568276e+02 1.14 1.188009285e+02 1.16 1.097015246e+02 1.18 1.013312677e+02 1.20 9.397566407e+01 1.22 8.684002971e+01 1.24 8.009290221e+01 1.26 7.407238381e+01 1.28 6.841018073e+01 1.30 6.330032680e+01 1.32 5.834415764e+01 1.34 5.409971117e+01 1.36 4.982726092e+01 1.38 4.591255961e+01 1.40 4.225067537e+01 1.42 3.886015503e+01 1.44 3.593220438e+01 1.46 3.332547352e+01 1.48 3.057677297e+01 1.50 2.802967606e+01 1.52 2.580721375e+01 1.54 2.375420844e+01 1.56 2.169861135e+01 1.58 1.984634657e+01 1.60 1.807447314e+01 1.62 1.643150893e+01 1.64 1.490801578e+01 1.66 1.362919124e+01 1.68 1.238117204e+01 1.70 1.114966697e+01 1.72 1.000819342e+01 1.74 9.104673395e+00 1.76 8.111816073e+00 1.78 7.192191244e+00 1.80 6.340640073e+00 1.82 5.730142806e+00 1.84 4.987205310e+00 1.86 4.447739333e+00 1.88 3.800357788e+00 1.90 3.202279346e+00 1.92 2.650080739e+00 1.94 2.219359860e+00 1.96 1.743794438e+00 1.98 1.305655252e+00 2.00 9.023578220e-01 2.02 5.314977889e-01 2.04 1.908375421e-01 2.06 -1.217060701e-01 2.08 -4.080730481e-01 2.10 -6.039426372e-01 2.12 -8.117776893e-01 2.14 -1.037061937e+00 2.16 -1.242183060e+00 2.18 -1.428542474e+00 2.20 -1.597447388e+00 2.22 -1.750117383e+00 2.24 -1.730073661e+00 2.26 -1.863736112e+00 2.28 -1.983709519e+00 2.30 -2.090960047e+00 2.32 -2.186390064e+00 2.34 -2.270842429e+00 2.36 -2.345104484e+00 2.38 -2.409911756e+00 2.40 -2.465951405e+00 2.42 -2.513865426e+00 2.44 -2.411295734e+00 2.46 -2.452923937e+00 2.48 -2.487645246e+00 2.50 -2.515974492e+00 2.52 -2.463502168e+00 2.54 -2.485048180e+00 2.56 -2.501274771e+00 2.58 -2.512591798e+00 2.60 -2.519382400e+00 2.62 -2.522004698e+00 2.64 -2.520793367e+00 2.66 -2.516061121e+00 2.68 -2.508100094e+00 2.70 -2.497183136e+00 2.72 -2.483565025e+00 2.74 -2.427711646e+00 2.76 -2.411487105e+00 2.78 -2.393118418e+00 2.80 -2.372804389e+00 2.82 -2.350730476e+00 2.84 -2.327069616e+00 2.86 -2.301983012e+00 2.88 -2.275620859e+00 2.90 -2.248123033e+00 2.92 -2.219619736e+00 2.94 -2.190232097e+00 2.96 -2.160072742e+00 2.98 -2.129246327e+00 3.00 -2.097850032e+00 3.02 -2.065974038e+00 3.04 -2.033701959e+00 3.06 -2.001111260e+00 3.08 -1.968273646e+00 3.10 -1.935255423e+00 3.12 -1.902117840e+00 3.14 -1.868917415e+00 3.16 -1.789129051e+00 3.18 -1.758040028e+00 3.20 -1.726940077e+00 3.22 -1.695873585e+00 3.24 -1.664881378e+00 3.26 -1.634000951e+00 3.28 -1.603266677e+00 3.30 -1.495640029e+00 3.32 -1.468908492e+00 3.34 -1.442240755e+00 3.36 -1.415668341e+00 3.38 -1.389220197e+00 3.40 -1.362922850e+00 3.42 -1.336800563e+00 3.44 -1.310875476e+00 3.46 -1.285167743e+00 3.48 -1.259695655e+00 3.50 -1.234475763e+00 3.52 -1.209522990e+00 3.54 -1.184850739e+00 3.56 -1.160470987e+00 3.58 -1.136394386e+00 3.60 -1.112630346e+00 3.62 -1.089187124e+00 3.64 -1.066071897e+00 3.66 -1.043290839e+00 3.68 -1.020849189e+00 3.70 -9.987513178e-01 3.72 -9.770007873e-01 3.74 -9.556004102e-01 3.76 -9.345523034e-01 3.78 -9.138579393e-01 3.80 -8.935181931e-01 3.82 -8.735333888e-01 3.84 -8.539033406e-01 3.86 -7.527733346e-01 3.88 -7.369271626e-01 3.90 -7.213177670e-01 3.92 -7.059474979e-01 3.94 -6.908182239e-01 3.96 -6.759313660e-01 3.98 -6.612879291e-01 4.00 -6.468885316e-01 4.02 -6.327334334e-01 4.04 -6.188225622e-01 4.06 -6.051555386e-01 4.08 -5.917316993e-01 4.10 -5.785501188e-01 4.12 -5.656096307e-01 4.14 -5.529088466e-01 4.16 -5.404461747e-01 4.18 -5.282198369e-01 4.20 -5.162278849e-01 4.22 -5.044682156e-01 4.24 -4.929385850e-01 4.26 -4.816366218e-01 4.28 -4.705598396e-01 4.30 -4.597056493e-01 4.32 -4.490713692e-01 4.34 -4.386542362e-01 4.36 -4.284514146e-01 4.38 -4.184600056e-01 4.40 -4.086770559e-01 4.42 -3.990995649e-01 4.44 -3.897244926e-01 4.46 -3.805487663e-01 4.48 -3.715692867e-01 4.50 -3.627829342e-01 4.52 -3.541865744e-01 4.54 -3.457770628e-01 4.56 -3.375512501e-01 4.58 -3.295059862e-01 4.60 -3.216381246e-01 4.62 -3.139445258e-01 4.64 -3.064220612e-01 4.66 -2.990676159e-01 4.68 -2.918780921e-01 4.70 -2.848504113e-01 4.72 -2.779815173e-01 4.74 -2.712683780e-01 4.76 -2.647079878e-01 4.78 -2.582973693e-01 4.80 -2.520335753e-01 4.82 -2.459136897e-01 4.84 -2.399348298e-01 4.86 -2.340941467e-01 4.88 -2.283888269e-01 4.90 -2.228160930e-01 4.92 -2.173732048e-01 4.94 -2.120574599e-01 4.96 -2.068661944e-01 4.98 -2.017967833e-01 5.00 -1.968466413e-01 5.02 -1.920132227e-01 5.04 -1.872940222e-01 5.06 -1.826865744e-01 5.08 -1.781884550e-01 5.10 -1.737972799e-01 5.12 -1.695107057e-01 5.14 -1.653264296e-01 5.16 -1.612421894e-01 5.18 -1.572557632e-01 5.20 -1.533649694e-01 5.22 -1.495676664e-01 5.24 -1.458617525e-01 5.26 -1.422451654e-01 5.28 -1.387158819e-01 5.30 -1.352719181e-01 5.32 -1.319113281e-01 5.34 -1.286322047e-01 5.36 -1.254326780e-01 5.38 -1.223109157e-01 5.40 -1.192651223e-01 5.42 -1.162935389e-01 5.44 -1.133944422e-01 5.46 -7.501478178e-02 5.48 -7.318298149e-02 5.50 -7.139484368e-02 5.52 -6.964938159e-02 5.54 -6.794562797e-02 5.56 -6.628263485e-02 5.58 -6.465947329e-02 5.60 -6.307523314e-02 5.62 -6.152902279e-02 5.64 -6.001996889e-02 5.66 -5.854721615e-02 5.68 -5.710992700e-02 5.70 -5.570728139e-02 5.72 -5.433847650e-02 5.74 -5.300272644e-02 5.76 -5.169926204e-02 5.78 -5.042733051e-02 5.80 -4.918619523e-02 5.82 -4.797513545e-02 5.84 -4.679344602e-02 5.86 -4.564043710e-02 5.88 -4.451543393e-02 5.90 -4.341777654e-02 5.92 -4.234681948e-02 5.94 -4.130193155e-02 5.96 -4.028249556e-02 5.98 -3.928790804e-02 6.00 -3.831757900e-02