# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Bonny-G-Bakaev-A-Olsson-P-et-al--Fe-Cr-Ni # implementation = 2017--Bonny-G--Fe-Cr-Ni--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 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 1.336522409e+03 0.86 1.228254500e+03 0.88 1.129974982e+03 0.90 1.040427632e+03 0.92 9.585806105e+02 0.94 8.829309714e+02 0.96 8.136296510e+02 0.98 7.500833992e+02 1.00 6.917375860e+02 1.02 6.380736159e+02 1.04 5.886480239e+02 1.06 5.430532936e+02 1.08 5.009675402e+02 1.10 4.621084972e+02 1.12 4.261992381e+02 1.14 3.929778754e+02 1.16 3.621982313e+02 1.18 3.336616039e+02 1.20 3.072107617e+02 1.22 2.826976519e+02 1.24 2.599862471e+02 1.26 2.389556444e+02 1.28 2.194890536e+02 1.30 2.014734376e+02 1.32 1.845091802e+02 1.34 1.687820794e+02 1.36 1.541894123e+02 1.38 1.406272199e+02 1.40 1.279899905e+02 1.42 1.161801952e+02 1.44 1.051333815e+02 1.46 9.481838439e+01 1.48 8.521219243e+01 1.50 7.627700624e+01 1.52 6.796637293e+01 1.54 6.026030834e+01 1.56 5.314919322e+01 1.58 4.665734205e+01 1.60 4.074584053e+01 1.62 3.537613389e+01 1.64 3.051315565e+01 1.66 2.612273978e+01 1.68 2.217462041e+01 1.70 1.864107762e+01 1.72 1.549572207e+01 1.74 1.271307495e+01 1.76 1.026818468e+01 1.78 8.136301859e+00 1.80 6.292584699e+00 1.82 4.711936722e+00 1.84 3.369101568e+00 1.86 2.238715662e+00 1.88 1.295898030e+00 1.90 5.172014724e-01 1.92 -1.195378654e-01 1.94 -6.360588404e-01 1.96 -1.053906633e+00 1.98 -1.394465916e+00 2.00 -1.678870825e+00 2.02 -1.922916515e+00 2.04 -2.133219599e+00 2.06 -2.315026764e+00 2.08 -2.473218298e+00 2.10 -2.611636352e+00 2.12 -2.733365849e+00 2.14 -2.840674912e+00 2.16 -2.935130230e+00 2.18 -3.017984933e+00 2.20 -3.090237105e+00 2.22 -3.152711322e+00 2.24 -3.206088565e+00 2.26 -3.250917916e+00 2.28 -3.287592331e+00 2.30 -3.316315911e+00 2.32 -3.337195384e+00 2.34 -3.350191541e+00 2.36 -3.355296791e+00 2.38 -3.352657200e+00 2.40 -3.342582274e+00 2.42 -3.325507592e+00 2.44 -3.301973079e+00 2.46 -3.272591566e+00 2.48 -3.238009902e+00 2.50 -3.198866434e+00 2.52 -3.155747308e+00 2.54 -3.109146966e+00 2.56 -3.059448709e+00 2.58 -3.006906009e+00 2.60 -2.951744659e+00 2.62 -2.894227485e+00 2.64 -2.834639201e+00 2.66 -2.773280638e+00 2.68 -2.710465545e+00 2.70 -2.646517290e+00 2.72 -2.581765526e+00 2.74 -2.516542755e+00 2.76 -2.451181000e+00 2.78 -2.386008811e+00 2.80 -2.321348570e+00 2.82 -2.257514083e+00 2.84 -2.194807303e+00 2.86 -2.133445723e+00 2.88 -2.073521362e+00 2.90 -2.015101927e+00 2.92 -1.958239808e+00 2.94 -1.902971837e+00 2.96 -1.849319412e+00 2.98 -1.797288817e+00 3.00 -1.746871103e+00 3.02 -1.698042258e+00 3.04 -1.650764185e+00 3.06 -1.604986226e+00 3.08 -1.560647084e+00 3.10 -1.517677075e+00 3.12 -1.476001033e+00 3.14 -1.435546043e+00 3.16 -1.396250595e+00 3.18 -1.358069297e+00 3.20 -1.320968880e+00 3.22 -1.284916282e+00 3.24 -1.249876841e+00 3.26 -1.215814853e+00 3.28 -1.182694081e+00 3.30 -1.150478242e+00 3.32 -1.119131429e+00 3.34 -1.088618504e+00 3.36 -1.058905432e+00 3.38 -1.029959574e+00 3.40 -1.001749927e+00 3.42 -9.742473268e-01 3.44 -9.474245975e-01 3.46 -9.212566740e-01 3.48 -8.957185525e-01 3.50 -8.707711886e-01 3.52 -8.463619678e-01 3.54 -8.224393441e-01 3.56 -7.989607726e-01 3.58 -7.758921106e-01 3.60 -7.532068811e-01 3.62 -7.308855626e-01 3.64 -7.089149000e-01 3.66 -6.872871513e-01 3.68 -6.659995931e-01 3.70 -6.450521395e-01 3.72 -6.244393614e-01 3.74 -6.041242346e-01 3.76 -5.840817791e-01 3.78 -5.642923214e-01 3.80 -5.446942005e-01 3.82 -5.252934531e-01 3.84 -5.060914372e-01 3.86 -4.868839384e-01 3.88 -4.675180433e-01 3.90 -4.484555530e-01 3.92 -4.299800555e-01 3.94 -4.118531718e-01 3.96 -3.937563708e-01 3.98 -3.749140486e-01 4.00 -3.553781247e-01 4.02 -3.358895276e-01 4.04 -3.169774690e-01 4.06 -2.987661905e-01 4.08 -2.813898761e-01 4.10 -2.651142232e-01 4.12 -2.499983269e-01 4.14 -2.355929476e-01 4.16 -2.217805944e-01 4.18 -2.085598571e-01 4.20 -1.959251354e-01 4.22 -1.838697415e-01 4.24 -1.723865007e-01 4.26 -1.614575490e-01 4.28 -1.510202372e-01 4.30 -1.410182440e-01 4.32 -1.314192691e-01 4.34 -1.221875537e-01 4.36 -1.133032110e-01 4.38 -1.047559250e-01 4.40 -9.654177206e-02 4.42 -8.865975391e-02 4.44 -8.111700857e-02 4.46 -7.392316199e-02 4.48 -6.708407494e-02 4.50 -6.060845744e-02 4.52 -5.450241653e-02 4.54 -4.877031481e-02 4.56 -4.341825202e-02 4.58 -3.845012657e-02 4.60 -3.386477792e-02 4.62 -2.965622543e-02 4.64 -2.581555574e-02 4.66 -2.233107072e-02 4.68 -1.918866355e-02 4.70 -1.636567801e-02 4.72 -1.383785655e-02 4.74 -1.159809729e-02 4.76 -9.633255666e-03 4.78 -7.925873162e-03 4.80 -6.456064024e-03 4.82 -5.202837304e-03 4.84 -4.145000321e-03 4.86 -3.261757766e-03 4.88 -2.533094509e-03 4.90 -1.940008898e-03 4.92 -1.464646220e-03 4.94 -1.090368376e-03 4.96 -8.017852875e-04 4.98 -5.847654723e-04 5.00 -4.264371688e-04 5.02 -3.151870410e-04 5.04 -2.406603954e-04 5.06 -1.937647842e-04 5.08 -1.666775541e-04 5.10 -1.528571349e-04 5.12 -1.470574856e-04 5.14 -1.453449830e-04 5.16 -1.451170719e-04 5.18 -1.451153667e-04 5.20 -1.451153667e-04 5.22 -1.451153667e-04 5.24 -1.451153667e-04 5.26 -1.451153667e-04 5.28 -1.451153667e-04 5.30 -1.451153667e-04 5.32 -1.451153667e-04 5.34 -1.451153667e-04 5.36 -1.451153667e-04 5.38 -1.451153667e-04 5.40 -1.451153667e-04 5.42 -1.451153667e-04 5.44 -1.451153667e-04 5.46 -1.451153667e-04 5.48 -1.451153667e-04 5.50 -1.451153667e-04 5.52 -1.451153667e-04 5.54 -1.451153667e-04 5.56 -1.451153667e-04 5.58 -1.451153667e-04 5.60 -1.451153667e-04 5.62 -1.451153667e-04 5.64 -1.451153667e-04 5.66 -1.451153667e-04 5.68 -1.451153667e-04 5.70 -1.451153667e-04 5.72 -1.451153667e-04 5.74 -1.451153667e-04 5.76 -1.451153667e-04 5.78 -1.451153667e-04 5.80 -1.451153667e-04 5.82 -1.451153667e-04 5.84 -1.451153667e-04 5.86 -1.451153667e-04 5.88 -1.451153667e-04 5.90 -1.451153667e-04 5.92 -1.451153667e-04 5.94 -1.451153667e-04 5.96 -1.451153667e-04 5.98 -1.451153667e-04 6.00 -1.451153667e-04