# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Bullens-J-et-al--Fe-Cr-W # implementation = 2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr2 # composition = Cr2Fe # 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 2022-05-24 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 9.285945295e+02 0.86 8.541112741e+02 0.88 7.866444022e+02 0.90 7.255230366e+02 0.92 6.701833684e+02 0.94 6.201050862e+02 0.96 5.747783140e+02 0.98 5.336864317e+02 1.00 4.963634046e+02 1.02 4.623959389e+02 1.04 4.314004812e+02 1.06 4.030209108e+02 1.08 3.769227445e+02 1.10 3.527620761e+02 1.12 3.301927465e+02 1.14 3.089038272e+02 1.16 2.887684779e+02 1.18 2.697267921e+02 1.20 2.517196749e+02 1.22 2.346996168e+02 1.24 2.186294784e+02 1.26 2.034324559e+02 1.28 1.890573249e+02 1.30 1.754611204e+02 1.32 1.626052093e+02 1.34 1.504590206e+02 1.36 1.389908832e+02 1.38 1.281683350e+02 1.40 1.179603194e+02 1.42 1.083369478e+02 1.44 9.927313073e+01 1.46 9.074776767e+01 1.48 8.273643363e+01 1.50 7.521745386e+01 1.52 6.817143936e+01 1.54 6.157932645e+01 1.56 5.542120435e+01 1.58 4.967625805e+01 1.60 4.432433550e+01 1.62 3.934646440e+01 1.64 3.472990961e+01 1.66 3.045737596e+01 1.68 2.650545524e+01 1.70 2.285730685e+01 1.72 1.954302761e+01 1.74 1.655725721e+01 1.76 1.387797275e+01 1.78 1.148480433e+01 1.80 9.358693416e+00 1.82 7.481491601e+00 1.84 5.836040151e+00 1.86 4.405365363e+00 1.88 3.172040749e+00 1.90 2.118706495e+00 1.92 1.228161762e+00 1.94 4.836928360e-01 1.96 -1.309613946e-01 1.98 -6.316153686e-01 2.00 -1.033679686e+00 2.02 -1.352238114e+00 2.04 -1.601938670e+00 2.06 -1.796449593e+00 2.08 -1.948721725e+00 2.10 -2.070134825e+00 2.12 -2.171515727e+00 2.14 -2.263546500e+00 2.16 -2.356467842e+00 2.18 -2.454270329e+00 2.20 -2.554686120e+00 2.22 -2.655179010e+00 2.24 -2.753582684e+00 2.26 -2.847772897e+00 2.28 -2.935576661e+00 2.30 -3.014964902e+00 2.32 -3.084298690e+00 2.34 -3.142250261e+00 2.36 -3.188454730e+00 2.38 -3.223593851e+00 2.40 -3.248448402e+00 2.42 -3.263766483e+00 2.44 -3.270269862e+00 2.46 -3.268658293e+00 2.48 -3.259610136e+00 2.50 -3.243783254e+00 2.52 -3.221815079e+00 2.54 -3.194311143e+00 2.56 -3.161890921e+00 2.58 -3.125176930e+00 2.60 -3.084716865e+00 2.62 -3.040885115e+00 2.64 -2.994049860e+00 2.66 -2.944574490e+00 2.68 -2.892816617e+00 2.70 -2.839125177e+00 2.72 -2.783836590e+00 2.74 -2.727282890e+00 2.76 -2.669792222e+00 2.78 -2.611688814e+00 2.80 -2.553292368e+00 2.82 -2.494915644e+00 2.84 -2.436866800e+00 2.86 -2.379449917e+00 2.88 -2.322965295e+00 2.90 -2.267713956e+00 2.92 -2.214004846e+00 2.94 -2.162021311e+00 2.96 -2.111732712e+00 2.98 -2.063085065e+00 3.00 -2.016017019e+00 3.02 -1.970461817e+00 3.04 -1.926350675e+00 3.06 -1.883590469e+00 3.08 -1.841988817e+00 3.10 -1.801307108e+00 3.12 -1.761341293e+00 3.14 -1.721925201e+00 3.16 -1.682924149e+00 3.18 -1.644229971e+00 3.20 -1.605756263e+00 3.22 -1.567422101e+00 3.24 -1.529088860e+00 3.26 -1.490529193e+00 3.28 -1.451637951e+00 3.30 -1.412272554e+00 3.32 -1.372241068e+00 3.34 -1.331375221e+00 3.36 -1.289611776e+00 3.38 -1.246964996e+00 3.40 -1.203504685e+00 3.42 -1.159340843e+00 3.44 -1.114493055e+00 3.46 -1.069016646e+00 3.48 -1.023060875e+00 3.50 -9.768266469e-01 3.52 -9.305681521e-01 3.54 -8.845546265e-01 3.56 -8.390721665e-01 3.58 -7.941572232e-01 3.60 -7.496951269e-01 3.62 -7.058698561e-01 3.64 -6.628679722e-01 3.66 -6.207880622e-01 3.68 -5.795738563e-01 3.70 -5.392432353e-01 3.72 -4.998256997e-01 3.74 -4.614029600e-01 3.76 -4.240881202e-01 3.78 -3.880004600e-01 3.80 -3.532800945e-01 3.82 -3.200400611e-01 3.84 -2.883697954e-01 3.86 -2.583351865e-01 3.88 -2.299966719e-01 3.90 -2.032070747e-01 3.92 -1.785275813e-01 3.94 -1.568169917e-01 3.96 -1.358222163e-01 3.98 -1.135180603e-01 4.00 -9.040241408e-02 4.02 -6.926589205e-02 4.04 -5.165670747e-02 4.06 -3.797351008e-02 4.08 -2.803530740e-02 4.10 -2.146211615e-02 4.12 -1.775403157e-02 4.14 -1.515411352e-02 4.16 -1.311224715e-02 4.18 -1.149173428e-02 4.20 -1.015639684e-02 4.22 -8.991266821e-03 4.24 -7.965556808e-03 4.26 -7.069523181e-03 4.28 -6.293425913e-03 4.30 -5.627528705e-03 4.32 -5.062098970e-03 4.34 -4.587407810e-03 4.36 -4.193729976e-03 4.38 -3.871343829e-03 4.40 -3.610531307e-03 4.42 -3.401577851e-03 4.44 -3.234772384e-03 4.46 -3.100407210e-03 4.48 -2.988778010e-03 4.50 -2.890183715e-03 4.52 -2.796524393e-03 4.54 -2.706094599e-03 4.56 -2.618789873e-03 4.58 -2.534508797e-03 4.60 -2.453152869e-03 4.62 -2.374626476e-03 4.64 -2.298836945e-03 4.66 -2.225694248e-03 4.68 -2.155111013e-03 4.70 -2.087002745e-03 4.72 -2.021286921e-03 4.74 -1.957884549e-03 4.76 -1.896717570e-03 4.78 -1.837711675e-03 4.80 -1.780795252e-03 4.82 -1.725895903e-03 4.84 -1.672947215e-03 4.86 -1.621884045e-03 4.88 -1.572636729e-03 4.90 -1.525149717e-03 4.92 -1.479369433e-03 4.94 -1.435176997e-03 4.96 -1.392527803e-03 4.98 -1.351448293e-03 5.00 -1.311901680e-03 5.02 -1.273890765e-03 5.04 -1.237407359e-03 5.06 -1.202333796e-03 5.08 -1.168551817e-03 5.10 -1.135991735e-03 5.12 -1.093716165e-03 5.14 -1.033149064e-03 5.16 -9.626210156e-04 5.18 -8.877201328e-04 5.20 -7.787318944e-04 5.22 -6.248319569e-04 5.24 -4.751527543e-04 5.26 -3.673941202e-04 5.28 -3.080501226e-04 5.30 -2.902554670e-04 5.32 -2.902307333e-04 5.34 -2.902307333e-04 5.36 -2.902307333e-04 5.38 -2.902307333e-04 5.40 -2.902307333e-04 5.42 -2.902307333e-04 5.44 -2.902307333e-04 5.46 -2.902307333e-04 5.48 -2.902307333e-04 5.50 -2.902307333e-04 5.52 -2.902307333e-04 5.54 -2.902307333e-04 5.56 -2.902307333e-04 5.58 -2.902307333e-04 5.60 -2.902307333e-04 5.62 -2.902307333e-04 5.64 -2.902307333e-04 5.66 -2.902307333e-04 5.68 -2.902307333e-04 5.70 -2.902307333e-04 5.72 -2.902307333e-04 5.74 -2.902307333e-04 5.76 -2.902307333e-04 5.78 -2.902307333e-04 5.80 -2.902307333e-04 5.82 -2.902307333e-04 5.84 -2.902307333e-04 5.86 -2.902307333e-04 5.88 -2.902307333e-04 5.90 -2.902307333e-04 5.92 -2.902307333e-04 5.94 -2.902307333e-04 5.96 -2.902307333e-04 5.98 -2.902307333e-04 6.00 -2.902307333e-04