# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Bonny-G-Terentyev-D-Pasianot-R-C-et-al--Fe-Ni-Cr # implementation = 2011--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1 # composition = CrNi2 # 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 nan 0.86 nan 0.88 1.824065279e+03 0.90 1.669217869e+03 0.92 1.528973547e+03 0.94 1.401899802e+03 0.96 1.286626163e+03 0.98 1.181870075e+03 1.00 1.086433376e+03 1.02 9.992418059e+02 1.04 9.194166824e+02 1.06 8.461771156e+02 1.08 7.788651885e+02 1.10 7.169779831e+02 1.12 6.600541869e+02 1.14 6.076472218e+02 1.16 5.593540143e+02 1.18 5.147801853e+02 1.20 4.735533646e+02 1.22 4.353292817e+02 1.24 3.998067273e+02 1.26 3.667648725e+02 1.28 3.360264057e+02 1.30 3.074182643e+02 1.32 2.808040927e+02 1.34 2.560690196e+02 1.36 2.330882151e+02 1.38 2.117491958e+02 1.40 1.919475791e+02 1.42 1.735875769e+02 1.44 1.565832094e+02 1.46 1.408408324e+02 1.48 1.262635868e+02 1.50 1.127730797e+02 1.52 1.002969385e+02 1.54 8.876192394e+01 1.56 7.810115973e+01 1.58 6.826026499e+01 1.60 5.919020872e+01 1.62 5.083532780e+01 1.64 4.313561522e+01 1.66 3.603525915e+01 1.68 2.948252605e+01 1.70 2.345534429e+01 1.72 1.836211385e+01 1.74 1.423991407e+01 1.76 1.092825448e+01 1.78 8.257099014e+00 1.80 6.096781291e+00 1.82 4.347417357e+00 1.84 2.930557718e+00 1.86 1.783212546e+00 1.88 8.554990758e-01 1.90 1.070155263e-01 1.92 -4.956955085e-01 1.94 -9.805165237e-01 1.96 -1.370651057e+00 1.98 -1.686998217e+00 2.00 -1.948284311e+00 2.02 -2.169099463e+00 2.04 -2.356204029e+00 2.06 -2.514047590e+00 2.08 -2.647606065e+00 2.10 -2.761781309e+00 2.12 -2.860453932e+00 2.14 -2.946221956e+00 2.16 -3.020524353e+00 2.18 -3.084632903e+00 2.20 -3.139786355e+00 2.22 -3.186999567e+00 2.24 -3.227221197e+00 2.26 -3.261457336e+00 2.28 -3.290839503e+00 2.30 -3.316559253e+00 2.32 -3.339409074e+00 2.34 -3.359363324e+00 2.36 -3.376400311e+00 2.38 -3.390540787e+00 2.40 -3.401720910e+00 2.42 -3.409859335e+00 2.44 -3.414948430e+00 2.46 -3.416945520e+00 2.48 -3.415726640e+00 2.50 -3.410772379e+00 2.52 -3.401355960e+00 2.54 -3.386752471e+00 2.56 -3.366344488e+00 2.58 -3.340233264e+00 2.60 -3.308837585e+00 2.62 -3.272507150e+00 2.64 -3.231566507e+00 2.66 -3.186445510e+00 2.68 -3.137679032e+00 2.70 -3.085884281e+00 2.72 -3.031733941e+00 2.74 -2.975835050e+00 2.76 -2.918655152e+00 2.78 -2.860612187e+00 2.80 -2.802225897e+00 2.82 -2.744034529e+00 2.84 -2.686433446e+00 2.86 -2.629763559e+00 2.88 -2.574267917e+00 2.90 -2.520113147e+00 2.92 -2.467360742e+00 2.94 -2.416038039e+00 2.96 -2.366199496e+00 2.98 -2.317847044e+00 3.00 -2.270833519e+00 3.02 -2.224988082e+00 3.04 -2.180148494e+00 3.06 -2.136158060e+00 3.08 -2.092854785e+00 3.10 -2.050058915e+00 3.12 -2.007583453e+00 3.14 -1.965236565e+00 3.16 -1.922819767e+00 3.18 -1.880163395e+00 3.20 -1.837200674e+00 3.22 -1.793877579e+00 3.24 -1.750166071e+00 3.26 -1.706143658e+00 3.28 -1.661983812e+00 3.30 -1.617994942e+00 3.32 -1.574602923e+00 3.34 -1.532202153e+00 3.36 -1.490978241e+00 3.38 -1.450892808e+00 3.40 -1.411822615e+00 3.42 -1.373693060e+00 3.44 -1.336520727e+00 3.46 -1.300332971e+00 3.48 -1.265114943e+00 3.50 -1.230849356e+00 3.52 -1.197518778e+00 3.54 -1.165105644e+00 3.56 -1.133592267e+00 3.58 -1.102960846e+00 3.60 -1.073193479e+00 3.62 -1.044272169e+00 3.64 -1.016178840e+00 3.66 -9.888953123e-01 3.68 -9.623975015e-01 3.70 -9.366471283e-01 3.72 -9.116037917e-01 3.74 -8.872270475e-01 3.76 -8.634764039e-01 3.78 -8.403113476e-01 3.80 -8.176913408e-01 3.82 -7.955758285e-01 3.84 -7.739242436e-01 3.86 -7.526960075e-01 3.88 -7.318505366e-01 3.90 -7.113472431e-01 3.92 -6.911457721e-01 3.94 -6.712262001e-01 3.96 -6.516046039e-01 3.98 -6.323001492e-01 4.00 -6.133310155e-01 4.02 -5.947154183e-01 4.04 -5.764714305e-01 4.06 -5.586170846e-01 4.08 -5.411706885e-01 4.10 -5.241500056e-01 4.12 -5.075734633e-01 4.14 -4.914586160e-01 4.16 -4.758238883e-01 4.18 -4.606865116e-01 4.20 -4.460648735e-01 4.22 -4.319757985e-01 4.24 -4.184369877e-01 4.26 -4.054656960e-01 4.28 -3.930786478e-01 4.30 -3.812960957e-01 4.32 -3.701356428e-01 4.34 -3.596140487e-01 4.36 -3.497491855e-01 4.38 -3.405562869e-01 4.40 -3.320452852e-01 4.42 -3.241987679e-01 4.44 -3.169560052e-01 4.46 -3.102424475e-01 4.48 -3.039794791e-01 4.50 -2.980891131e-01 4.52 -2.924886255e-01 4.54 -2.870820972e-01 4.56 -2.817583942e-01 4.58 -2.764410784e-01 4.60 -2.710833954e-01 4.62 -2.656767454e-01 4.64 -2.601227988e-01 4.66 -2.544651141e-01 4.68 -2.491381750e-01 4.70 -2.445374832e-01 4.72 -2.409065702e-01 4.74 -2.382854228e-01 4.76 -2.365963823e-01 4.78 -2.356456226e-01 4.80 -2.350233332e-01 4.82 -2.344371734e-01 4.84 -2.336610394e-01 4.86 -2.325622863e-01 4.88 -2.310683389e-01 4.90 -2.291411779e-01 4.92 -2.267778745e-01 4.94 -2.239825921e-01 4.96 -2.207632591e-01 4.98 -2.171300802e-01 5.00 -2.130976153e-01 5.02 -2.087002339e-01 5.04 -2.039178312e-01 5.06 -1.986939780e-01 5.08 -1.930122394e-01 5.10 -1.868943834e-01 5.12 -1.803502774e-01 5.14 -1.733768042e-01 5.16 -1.659565045e-01 5.18 -1.580560751e-01 5.20 -1.496250412e-01 5.22 -1.405952505e-01 5.24 -1.308797156e-01 5.26 -1.203734787e-01 5.28 -1.090414130e-01 5.30 -9.690327744e-02 5.32 -8.406255835e-02 5.34 -7.075314195e-02 5.36 -5.737361474e-02 5.38 -4.447454436e-02 5.40 -3.268397296e-02 5.42 -2.257544318e-02 5.44 -1.451895004e-02 5.46 -8.594077135e-03 5.48 -4.604967094e-03 5.50 -2.174833514e-03 5.52 -8.637572377e-04 5.54 -2.632510167e-04 5.56 -4.989688237e-05 5.58 -2.987143892e-06 5.60 -1.693935852e-11 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00