# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Terentyev-D--Fe-Ni-Cr # implementation = 2013--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1 # composition = CrFeNi2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 4.524083231e+03 4.524083231e+03 0.92 nan nan 0.94 3.767923565e+03 3.767923565e+03 0.96 3.439999767e+03 3.439999767e+03 0.98 3.142638547e+03 3.142638547e+03 1.00 2.873466541e+03 2.873466541e+03 1.02 2.630394265e+03 2.630394265e+03 1.04 2.411033491e+03 2.411033491e+03 1.06 2.212468979e+03 2.212468979e+03 1.08 2.032081868e+03 2.032081868e+03 1.10 1.867669628e+03 1.867669628e+03 1.12 1.717098703e+03 1.717098703e+03 1.14 1.578902900e+03 1.578902900e+03 1.16 1.451542098e+03 1.451542098e+03 1.18 1.333427999e+03 1.333427999e+03 1.20 1.223233587e+03 1.223233587e+03 1.22 1.120169387e+03 1.120169387e+03 1.24 1.023651264e+03 1.023651264e+03 1.26 9.331256076e+02 9.331256076e+02 1.28 8.480785724e+02 8.480785724e+02 1.30 7.680520733e+02 7.680520733e+02 1.32 6.926612128e+02 6.926612128e+02 1.34 6.215689448e+02 6.215689448e+02 1.36 5.544525895e+02 5.544525895e+02 1.38 4.908296610e+02 4.908296610e+02 1.40 4.302044529e+02 4.302044529e+02 1.42 3.731199306e+02 3.731199306e+02 1.44 3.235875910e+02 3.235875910e+02 1.46 2.811779025e+02 2.811779025e+02 1.48 2.448399244e+02 2.448399244e+02 1.50 2.136727454e+02 2.136727454e+02 1.52 1.869052362e+02 1.869052362e+02 1.54 1.638787847e+02 1.638787847e+02 1.56 1.440459653e+02 1.440459653e+02 1.58 1.269425382e+02 1.269425382e+02 1.60 1.121696881e+02 1.121696881e+02 1.62 9.938844023e+01 9.938844023e+01 1.64 8.830882921e+01 8.830882921e+01 1.66 7.867469812e+01 7.867469812e+01 1.68 7.026116017e+01 7.026116017e+01 1.70 6.287489054e+01 6.287489054e+01 1.72 5.634973215e+01 5.634973215e+01 1.74 5.054327318e+01 5.054327318e+01 1.76 4.533535861e+01 4.533535861e+01 1.78 4.062316970e+01 4.062316970e+01 1.80 3.631676498e+01 3.631676498e+01 1.82 3.234125525e+01 3.234125525e+01 1.84 2.864703246e+01 2.864703246e+01 1.86 2.520695605e+01 2.520695605e+01 1.88 2.200238492e+01 2.200238492e+01 1.90 1.901873267e+01 1.901873267e+01 1.92 1.624349922e+01 1.624349922e+01 1.94 1.366727891e+01 1.366727891e+01 1.96 1.128316459e+01 1.128316459e+01 1.98 9.087737958e+00 9.087737958e+00 2.00 7.079845920e+00 7.079845920e+00 2.02 5.257560915e+00 5.257560915e+00 2.04 3.621620384e+00 3.621620384e+00 2.06 2.173914214e+00 2.173914214e+00 2.08 9.155099402e-01 9.155099402e-01 2.10 -1.532702526e-01 -1.532702526e-01 2.12 -1.034547887e+00 -1.034547887e+00 2.14 -1.737905336e+00 -1.737905336e+00 2.16 -2.275351283e+00 -2.275351283e+00 2.18 -2.669571870e+00 -2.669571870e+00 2.20 -2.950222816e+00 -2.950222816e+00 2.22 -3.145732553e+00 -3.145732553e+00 2.24 -3.284349320e+00 -3.284349320e+00 2.26 -3.392662726e+00 -3.392662726e+00 2.28 -3.487492324e+00 -3.487492324e+00 2.30 -3.579060696e+00 -3.579060696e+00 2.32 -3.668133816e+00 -3.668133816e+00 2.34 -3.753123856e+00 -3.753123856e+00 2.36 -3.832270455e+00 -3.832270455e+00 2.38 -3.903470034e+00 -3.903470034e+00 2.40 -3.964384079e+00 -3.964384079e+00 2.42 -4.013209140e+00 -4.013209140e+00 2.44 -4.050542181e+00 -4.050542181e+00 2.46 -4.077561616e+00 -4.077561616e+00 2.48 -4.095422981e+00 -4.095422981e+00 2.50 -4.105262048e+00 -4.105262048e+00 2.52 -4.108110650e+00 -4.108110650e+00 2.54 -4.104742721e+00 -4.104742721e+00 2.56 -4.095942138e+00 -4.095942138e+00 2.58 -4.082361507e+00 -4.082361507e+00 2.60 -4.064564955e+00 -4.064564955e+00 2.62 -4.043219040e+00 -4.043219040e+00 2.64 -4.018894818e+00 -4.018894818e+00 2.66 -3.991765688e+00 -3.991765688e+00 2.68 -3.961957162e+00 -3.961957162e+00 2.70 -3.929593982e+00 -3.929593982e+00 2.72 -3.894800113e+00 -3.894800113e+00 2.74 -3.857701629e+00 -3.857701629e+00 2.76 -3.818426008e+00 -3.818426008e+00 2.78 -3.777100503e+00 -3.777100503e+00 2.80 -3.733852231e+00 -3.733852231e+00 2.82 -3.688836900e+00 -3.688836900e+00 2.84 -3.642324794e+00 -3.642324794e+00 2.86 -3.594614799e+00 -3.594614799e+00 2.88 -3.545983667e+00 -3.545983667e+00 2.90 -3.496644893e+00 -3.496644893e+00 2.92 -3.446788811e+00 -3.446788811e+00 2.94 -3.396613902e+00 -3.396613902e+00 2.96 -3.346350862e+00 -3.346350862e+00 2.98 -3.296230159e+00 -3.296230159e+00 3.00 -3.246474817e+00 -3.246474817e+00 3.02 -3.197241665e+00 -3.197241665e+00 3.04 -3.148649437e+00 -3.148649437e+00 3.06 -3.100815266e+00 -3.100815266e+00 3.08 -3.053819212e+00 -3.053819212e+00 3.10 -3.007596948e+00 -3.007596948e+00 3.12 -2.962046637e+00 -2.962046637e+00 3.14 -2.917067752e+00 -2.917067752e+00 3.16 -2.872579178e+00 -2.872579178e+00 3.18 -2.828506960e+00 -2.828506960e+00 3.20 -2.784798629e+00 -2.784798629e+00 3.22 -2.741431709e+00 -2.741431709e+00 3.24 -2.698381925e+00 -2.698381925e+00 3.26 -2.655551403e+00 -2.655551403e+00 3.28 -2.612777319e+00 -2.612777319e+00 3.30 -2.569894587e+00 -2.569894587e+00 3.32 -2.526738042e+00 -2.526738042e+00 3.34 -2.483138236e+00 -2.483138236e+00 3.36 -2.438916019e+00 -2.438916019e+00 3.38 -2.393935669e+00 -2.393935669e+00 3.40 -2.348172558e+00 -2.348172558e+00 3.42 -2.301619723e+00 -2.301619723e+00 3.44 -2.254269756e+00 -2.254269756e+00 3.46 -2.206114739e+00 -2.206114739e+00 3.48 -2.157146162e+00 -2.157146162e+00 3.50 -2.107354848e+00 -2.107354848e+00 3.52 -2.056730863e+00 -2.056730863e+00 3.54 -2.005263416e+00 -2.005263416e+00 3.56 -1.952941779e+00 -1.952941779e+00 3.58 -1.899782310e+00 -1.899782310e+00 3.60 -1.845872671e+00 -1.845872671e+00 3.62 -1.791465570e+00 -1.791465570e+00 3.64 -1.736854599e+00 -1.736854599e+00 3.66 -1.682333328e+00 -1.682333328e+00 3.68 -1.628195265e+00 -1.628195265e+00 3.70 -1.574733807e+00 -1.574733807e+00 3.72 -1.522242149e+00 -1.522242149e+00 3.74 -1.471007822e+00 -1.471007822e+00 3.76 -1.421238896e+00 -1.421238896e+00 3.78 -1.373078164e+00 -1.373078164e+00 3.80 -1.326665927e+00 -1.326665927e+00 3.82 -1.282141837e+00 -1.282141837e+00 3.84 -1.239644754e+00 -1.239644754e+00 3.86 -1.199268899e+00 -1.199268899e+00 3.88 -1.160932575e+00 -1.160932575e+00 3.90 -1.124509061e+00 -1.124509061e+00 3.92 -1.089870110e+00 -1.089870110e+00 3.94 -1.056885680e+00 -1.056885680e+00 3.96 -1.025423650e+00 -1.025423650e+00 3.98 -9.953495602e-01 -9.953495602e-01 4.00 -9.665262449e-01 -9.665262449e-01 4.02 -9.388134514e-01 -9.388134514e-01 4.04 -9.120674387e-01 -9.120674387e-01 4.06 -8.861405240e-01 -8.861405240e-01 4.08 -8.608805602e-01 -8.608805602e-01 4.10 -8.361303639e-01 -8.361303639e-01 4.12 -8.117551917e-01 -8.117551917e-01 4.14 -7.877300730e-01 -7.877300730e-01 4.16 -7.640580562e-01 -7.640580562e-01 4.18 -7.407420400e-01 -7.407420400e-01 4.20 -7.177836978e-01 -7.177836978e-01 4.22 -6.951845424e-01 -6.951845424e-01 4.24 -6.729457205e-01 -6.729457205e-01 4.26 -6.510655078e-01 -6.510655078e-01 4.28 -6.295445811e-01 -6.295445811e-01 4.30 -6.083767242e-01 -6.083767242e-01 4.32 -5.875613903e-01 -5.875613903e-01 4.34 -5.670871846e-01 -5.670871846e-01 4.36 -5.469462630e-01 -5.469462630e-01 4.38 -5.271345165e-01 -5.271345165e-01 4.40 -5.076146980e-01 -5.076146980e-01 4.42 -4.883870928e-01 -4.883870928e-01 4.44 -4.694396664e-01 -4.694396664e-01 4.46 -4.504861085e-01 -4.504861085e-01 4.48 -4.317283164e-01 -4.317283164e-01 4.50 -4.134583936e-01 -4.134583936e-01 4.52 -3.958828935e-01 -3.958828935e-01 4.54 -3.793392097e-01 -3.793392097e-01 4.56 -3.632129235e-01 -3.632129235e-01 4.58 -3.467061093e-01 -3.467061093e-01 4.60 -3.293307858e-01 -3.293307858e-01 4.62 -3.108969304e-01 -3.108969304e-01 4.64 -2.913529743e-01 -2.913529743e-01 4.66 -2.705198869e-01 -2.705198869e-01 4.68 -2.494603694e-01 -2.494603694e-01 4.70 -2.292064289e-01 -2.292064289e-01 4.72 -2.106045239e-01 -2.106045239e-01 4.74 -1.930272720e-01 -1.930272720e-01 4.76 -1.754869741e-01 -1.754869741e-01 4.78 -1.575095549e-01 -1.575095549e-01 4.80 -1.389839595e-01 -1.389839595e-01 4.82 -1.200021471e-01 -1.200021471e-01 4.84 -1.014163994e-01 -1.014163994e-01 4.86 -8.404659772e-02 -8.404659772e-02 4.88 -6.835709943e-02 -6.835709943e-02 4.90 -5.456253497e-02 -5.456253497e-02 4.92 -4.270829670e-02 -4.270829670e-02 4.94 -3.273037838e-02 -3.273037838e-02 4.96 -2.449862527e-02 -2.449862527e-02 4.98 -1.784689738e-02 -1.784689738e-02 5.00 -1.259313204e-02 -1.259313204e-02 5.02 -8.551818496e-03 -8.551818496e-03 5.04 -5.540964816e-03 -5.540964816e-03 5.06 -3.385246960e-03 -3.385246960e-03 5.08 -1.916681675e-03 -1.916681675e-03 5.10 -9.738578784e-04 -9.738578784e-04 5.12 -4.101923865e-04 -4.101923865e-04 5.14 -1.214381714e-04 -1.214381714e-04 5.16 -1.517513426e-05 -1.517513426e-05 5.18 -9.671984582e-10 -9.678601378e-10 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00