# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Wu-C-Lee-B-J-Su-X--Ni-Cr-Fe # implementation = 2017--Wu-C--Ni-Cr-Fe--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 6.724516244e+02 6.724516244e+02 0.86 6.264247048e+02 6.264247048e+02 0.88 5.833963326e+02 5.833963326e+02 0.90 5.431763188e+02 5.431763188e+02 0.92 5.055864040e+02 5.055864040e+02 0.94 4.704595259e+02 4.704595259e+02 0.96 4.376391129e+02 4.376391129e+02 0.98 4.069784046e+02 4.069784046e+02 1.00 3.783398369e+02 3.783398369e+02 1.02 3.515944670e+02 3.515944670e+02 1.04 3.266214330e+02 3.266214330e+02 1.06 3.033074480e+02 3.033074480e+02 1.08 2.815463112e+02 2.815463112e+02 1.10 2.612384657e+02 2.612384657e+02 1.12 2.422906058e+02 2.422906058e+02 1.14 2.246152860e+02 2.246152860e+02 1.16 2.081305534e+02 2.081305534e+02 1.18 1.927596034e+02 1.927596034e+02 1.20 1.784304580e+02 1.784304580e+02 1.22 1.650756646e+02 1.650756646e+02 1.24 1.526320259e+02 1.526320259e+02 1.26 1.410403421e+02 1.410403421e+02 1.28 1.302451369e+02 1.302451369e+02 1.30 1.201944238e+02 1.201944238e+02 1.32 1.108394923e+02 1.108394923e+02 1.34 1.021347055e+02 1.021347055e+02 1.36 9.403731105e+01 9.403731105e+01 1.38 8.650726363e+01 8.650726363e+01 1.40 7.950705786e+01 7.950705786e+01 1.42 7.300156759e+01 7.300156759e+01 1.44 6.695787845e+01 6.695787845e+01 1.46 6.134517322e+01 6.134517322e+01 1.48 5.613461309e+01 5.613461309e+01 1.50 5.129921391e+01 5.129921391e+01 1.52 4.681372992e+01 4.681372992e+01 1.54 4.265454481e+01 4.265454481e+01 1.56 3.879956953e+01 3.879956953e+01 1.58 3.522814642e+01 3.522814642e+01 1.60 3.192095926e+01 3.192095926e+01 1.62 2.885994891e+01 2.885994891e+01 1.64 2.602824101e+01 2.602824101e+01 1.66 2.341009085e+01 2.341009085e+01 1.68 2.099078579e+01 2.099078579e+01 1.70 1.875657245e+01 1.875657245e+01 1.72 1.669459695e+01 1.669459695e+01 1.74 1.479284874e+01 1.479284874e+01 1.76 1.304010784e+01 1.304010784e+01 1.78 1.142589512e+01 1.142589512e+01 1.80 9.940425732e+00 9.940425732e+00 1.82 8.574565218e+00 8.574565218e+00 1.84 7.319788351e+00 7.319788351e+00 1.86 6.168140423e+00 6.168140423e+00 1.88 5.112200236e+00 5.112200236e+00 1.90 4.145026901e+00 4.145026901e+00 1.92 3.260130203e+00 3.260130203e+00 1.94 2.451465812e+00 2.451465812e+00 1.96 1.713407166e+00 1.713407166e+00 1.98 1.040717749e+00 1.040717749e+00 2.00 4.285251255e-01 4.285251255e-01 2.02 -1.277033211e-01 -1.277033211e-01 2.04 -6.321831145e-01 -6.321831145e-01 2.06 -1.088833921e+00 -1.088833921e+00 2.08 -1.501299427e+00 -1.501299427e+00 2.10 -1.872965920e+00 -1.872965920e+00 2.12 -2.206979657e+00 -2.206979657e+00 2.14 -2.506263117e+00 -2.506263117e+00 2.16 -2.773529988e+00 -2.773529988e+00 2.18 -3.011284523e+00 -3.011284523e+00 2.20 -3.221827738e+00 -3.221827738e+00 2.22 -3.407297043e+00 -3.407297043e+00 2.24 -3.569679754e+00 -3.569679754e+00 2.26 -3.710823005e+00 -3.710823005e+00 2.28 -3.832443023e+00 -3.832443023e+00 2.30 -3.936133833e+00 -3.936133833e+00 2.32 -4.023375396e+00 -4.023375396e+00 2.34 -4.095541241e+00 -4.095541241e+00 2.36 -4.153905606e+00 -4.153905606e+00 2.38 -4.199650121e+00 -4.199650121e+00 2.40 -4.233867446e+00 -4.233867446e+00 2.42 -4.257447581e+00 -4.257447581e+00 2.44 -4.271010055e+00 -4.271010055e+00 2.46 -4.276243774e+00 -4.276243774e+00 2.48 -4.273807109e+00 -4.273807109e+00 2.50 -4.264219581e+00 -4.264219581e+00 2.52 -4.248167195e+00 -4.248167195e+00 2.54 -4.226269567e+00 -4.226269567e+00 2.56 -4.199093029e+00 -4.199093029e+00 2.58 -4.167161865e+00 -4.167161865e+00 2.60 -4.130961214e+00 -4.130961214e+00 2.62 -4.090939724e+00 -4.090939724e+00 2.64 -4.047512039e+00 -4.047512039e+00 2.66 -4.001061120e+00 -4.001061120e+00 2.68 -3.951940419e+00 -3.951940419e+00 2.70 -3.900475913e+00 -3.900475913e+00 2.72 -3.846968003e+00 -3.846968003e+00 2.74 -3.791693295e+00 -3.791693295e+00 2.76 -3.734906251e+00 -3.734906251e+00 2.78 -3.676840753e+00 -3.676840753e+00 2.80 -3.617711540e+00 -3.617711540e+00 2.82 -3.557715572e+00 -3.557715572e+00 2.84 -3.497033287e+00 -3.497033287e+00 2.86 -3.435829786e+00 -3.435829786e+00 2.88 -3.374255932e+00 -3.374255932e+00 2.90 -3.312449382e+00 -3.312449382e+00 2.92 -3.250535538e+00 -3.250535538e+00 2.94 -3.188628453e+00 -3.188628453e+00 2.96 -3.126831657e+00 -3.126831657e+00 2.98 -3.065238938e+00 -3.065238938e+00 3.00 -3.003935066e+00 -3.003935066e+00 3.02 -2.942996471e+00 -2.942996471e+00 3.04 -2.882491869e+00 -2.882491869e+00 3.06 -2.822482850e+00 -2.822482850e+00 3.08 -2.763024427e+00 -2.763024427e+00 3.10 -2.704165535e+00 -2.704165535e+00 3.12 -2.645949514e+00 -2.645949514e+00 3.14 -2.588414543e+00 -2.588414543e+00 3.16 -2.531594047e+00 -2.531594047e+00 3.18 -2.475517083e+00 -2.475517083e+00 3.20 -2.420208688e+00 -2.420208688e+00 3.22 -2.365690212e+00 -2.365690212e+00 3.24 -2.311979615e+00 -2.311979615e+00 3.26 -2.259091759e+00 -2.259091759e+00 3.28 -2.207038663e+00 -2.207038663e+00 3.30 -2.155829751e+00 -2.155829751e+00 3.32 -2.105472076e+00 -2.105472076e+00 3.34 -2.055970528e+00 -2.055970528e+00 3.36 -2.007328030e+00 -2.007328030e+00 3.38 -1.959545364e+00 -1.959545364e+00 3.40 -1.910366432e+00 -1.910366432e+00 3.42 -1.838541529e+00 -1.838541529e+00 3.44 -1.697196775e+00 -1.697196775e+00 3.46 -1.491570164e+00 -1.491570164e+00 3.48 -1.442447082e+00 -1.442447082e+00 3.50 -1.405780357e+00 -1.405780357e+00 3.52 -1.369865916e+00 -1.369865916e+00 3.54 -1.334694232e+00 -1.334694232e+00 3.56 -1.300255297e+00 -1.300255297e+00 3.58 -1.266538692e+00 -1.266538692e+00 3.60 -1.233533647e+00 -1.233533647e+00 3.62 -1.201229096e+00 -1.201229096e+00 3.64 -1.169613724e+00 -1.169613724e+00 3.66 -1.138676018e+00 -1.138676018e+00 3.68 -1.108404305e+00 -1.108404305e+00 3.70 -1.078786794e+00 -1.078786794e+00 3.72 -1.049811610e+00 -1.049811610e+00 3.74 -1.021466827e+00 -1.021466827e+00 3.76 -9.937404945e-01 -9.937404945e-01 3.78 -9.666206685e-01 -9.666206685e-01 3.80 -9.400954325e-01 -9.400954325e-01 3.82 -9.141529202e-01 -9.141529202e-01 3.84 -8.887813358e-01 -8.887813358e-01 3.86 -8.639689712e-01 -8.639689712e-01 3.88 -8.397042223e-01 -8.397042223e-01 3.90 -8.159756031e-01 -8.159756031e-01 3.92 -7.911337023e-01 -7.911337023e-01 3.94 -7.446462187e-01 -7.446462187e-01 3.96 -6.227706831e-01 -6.227706831e-01 3.98 -3.488086840e-01 -3.488086840e-01 4.00 -1.984051152e-22 -1.984244226e-22 4.02 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 4.62 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