# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = Cu2FeNi # 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 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 -2.679833829e+02 -2.679833829e+02 1.04 -2.580264633e+02 -2.580264633e+02 1.06 -2.481937543e+02 -2.481937543e+02 1.08 -2.389464743e+02 -2.389464743e+02 1.10 -2.299634210e+02 -2.299634210e+02 1.12 -2.206292541e+02 -2.206292541e+02 1.14 -2.109622864e+02 -2.109622864e+02 1.16 -2.011884102e+02 -2.011884102e+02 1.18 -1.919041027e+02 -1.919041027e+02 1.20 -1.839163524e+02 -1.839163524e+02 1.22 -1.772399049e+02 -1.772399049e+02 1.24 -1.711951800e+02 -1.711951800e+02 1.26 -1.654068995e+02 -1.654068995e+02 1.28 -1.600174642e+02 -1.600174642e+02 1.30 -1.549756802e+02 -1.549756802e+02 1.32 -1.498978331e+02 -1.498978331e+02 1.34 -1.444927664e+02 -1.444927664e+02 1.36 -1.389426506e+02 -1.389426506e+02 1.38 -1.336289532e+02 -1.336289532e+02 1.40 -1.286493503e+02 -1.286493503e+02 1.42 -1.237029530e+02 -1.237029530e+02 1.44 -1.184528324e+02 -1.184528324e+02 1.46 -1.127680654e+02 -1.127680654e+02 1.48 -1.067457017e+02 -1.067457017e+02 1.50 -1.005853644e+02 -1.005853644e+02 1.52 -9.445574501e+01 -9.445574501e+01 1.54 -8.840124428e+01 -8.840124428e+01 1.56 -8.228664323e+01 -8.228664323e+01 1.58 -7.585453109e+01 -7.585453109e+01 1.60 -6.890855185e+01 -6.890855185e+01 1.62 -6.152096969e+01 -6.152096969e+01 1.64 -5.401909363e+01 -5.401909363e+01 1.66 -4.676710640e+01 -4.676710640e+01 1.68 -3.997537633e+01 -3.997537633e+01 1.70 -3.369920880e+01 -3.369920880e+01 1.72 -2.796988545e+01 -2.796988545e+01 1.74 -2.283127193e+01 -2.283127193e+01 1.76 -1.829084402e+01 -1.829084402e+01 1.78 -1.426841515e+01 -1.426841515e+01 1.80 -1.067099138e+01 -1.067099138e+01 1.82 -7.560493316e+00 -7.560493316e+00 1.84 -5.193085966e+00 -5.193085966e+00 1.86 -3.470228157e+00 -3.470228157e+00 1.88 -2.289196393e+00 -2.289196393e+00 1.90 -1.536324612e+00 -1.536324612e+00 1.92 -1.093752591e+00 -1.093752591e+00 1.94 -8.681185234e-01 -8.681185234e-01 1.96 -8.018356470e-01 -8.018356470e-01 1.98 -8.577179255e-01 -8.577179255e-01 2.00 -1.005737509e+00 -1.005737509e+00 2.02 -1.219425687e+00 -1.219425687e+00 2.04 -1.475976088e+00 -1.475976088e+00 2.06 -1.757241085e+00 -1.757241085e+00 2.08 -2.047759936e+00 -2.047759936e+00 2.10 -2.333165444e+00 -2.333165444e+00 2.12 -2.600289416e+00 -2.600289416e+00 2.14 -2.838196502e+00 -2.838196502e+00 2.16 -3.038874625e+00 -3.038874625e+00 2.18 -3.198941071e+00 -3.198941071e+00 2.20 -3.321116520e+00 -3.321116520e+00 2.22 -3.412482547e+00 -3.412482547e+00 2.24 -3.481367939e+00 -3.481367939e+00 2.26 -3.535516152e+00 -3.535516152e+00 2.28 -3.583710158e+00 -3.583710158e+00 2.30 -3.633561416e+00 -3.633561416e+00 2.32 -3.686096154e+00 -3.686096154e+00 2.34 -3.736370885e+00 -3.736370885e+00 2.36 -3.779894183e+00 -3.779894183e+00 2.38 -3.813435284e+00 -3.813435284e+00 2.40 -3.835053573e+00 -3.835053573e+00 2.42 -3.844801777e+00 -3.844801777e+00 2.44 -3.844683254e+00 -3.844683254e+00 2.46 -3.836836608e+00 -3.836836608e+00 2.48 -3.823359672e+00 -3.823359672e+00 2.50 -3.805938974e+00 -3.805938974e+00 2.52 -3.785393856e+00 -3.785393856e+00 2.54 -3.761870033e+00 -3.761870033e+00 2.56 -3.735847508e+00 -3.735847508e+00 2.58 -3.708052610e+00 -3.708052610e+00 2.60 -3.679182204e+00 -3.679182204e+00 2.62 -3.649833761e+00 -3.649833761e+00 2.64 -3.620502827e+00 -3.620502827e+00 2.66 -3.591515906e+00 -3.591515906e+00 2.68 -3.562833459e+00 -3.562833459e+00 2.70 -3.534181116e+00 -3.534181116e+00 2.72 -3.505194895e+00 -3.505194895e+00 2.74 -3.475467465e+00 -3.475467465e+00 2.76 -3.444586099e+00 -3.444586099e+00 2.78 -3.412128873e+00 -3.412128873e+00 2.80 -3.377514853e+00 -3.377514853e+00 2.82 -3.340097402e+00 -3.340097402e+00 2.84 -3.299363389e+00 -3.299363389e+00 2.86 -3.255199099e+00 -3.255199099e+00 2.88 -3.207434039e+00 -3.207434039e+00 2.90 -3.156546078e+00 -3.156546078e+00 2.92 -3.103630948e+00 -3.103630948e+00 2.94 -3.050046302e+00 -3.050046302e+00 2.96 -2.997014004e+00 -2.997014004e+00 2.98 -2.945172965e+00 -2.945172965e+00 3.00 -2.894679564e+00 -2.894679564e+00 3.02 -2.843286283e+00 -2.843286283e+00 3.04 -2.786190487e+00 -2.786190487e+00 3.06 -2.719073035e+00 -2.719073035e+00 3.08 -2.638069340e+00 -2.638069340e+00 3.10 -2.539677786e+00 -2.539677786e+00 3.12 -2.421003935e+00 -2.421003935e+00 3.14 -2.279972407e+00 -2.279972407e+00 3.16 -2.115721209e+00 -2.115721209e+00 3.18 -1.928281589e+00 -1.928281589e+00 3.20 -1.720273391e+00 -1.720273391e+00 3.22 -1.501758437e+00 -1.501758437e+00 3.24 -1.283028919e+00 -1.283028919e+00 3.26 -1.072670216e+00 -1.072670216e+00 3.28 -8.773345981e-01 -8.773345981e-01 3.30 -7.014198909e-01 -7.014198909e-01 3.32 -5.468570684e-01 -5.468570684e-01 3.34 -4.132308648e-01 -4.132308648e-01 3.36 -2.984023920e-01 -2.984023920e-01 3.38 -1.993100525e-01 -1.993100525e-01 3.40 -1.126961525e-01 -1.126961525e-01 3.42 -3.566911621e-02 -3.566911621e-02 3.44 3.398301474e-02 3.398301474e-02 3.46 9.780274140e-02 9.780274140e-02 3.48 1.568321254e-01 1.568321254e-01 3.50 2.118110732e-01 2.118110732e-01 3.52 2.633362184e-01 2.633362184e-01 3.54 3.119588739e-01 3.119588739e-01 3.56 3.582238846e-01 3.582238846e-01 3.58 4.026035380e-01 4.026035380e-01 3.60 4.454205588e-01 4.454205588e-01 3.62 4.869286574e-01 4.869286574e-01 3.64 5.273258876e-01 5.273258876e-01 3.66 5.667434780e-01 5.667434780e-01 3.68 6.052748304e-01 6.052748304e-01 3.70 6.429899434e-01 6.429899434e-01 3.72 6.799405073e-01 6.799405073e-01 3.74 7.161625926e-01 7.161625926e-01 3.76 7.516773454e-01 7.516773454e-01 3.78 7.864895415e-01 7.864895415e-01 3.80 8.205834572e-01 8.205834572e-01 3.82 8.539167231e-01 8.539167231e-01 3.84 8.864110615e-01 8.864110615e-01 3.86 9.179387957e-01 9.179387957e-01 3.88 9.483035222e-01 9.483035222e-01 3.90 9.772710024e-01 9.772710024e-01 3.92 1.004587151e+00 1.004587151e+00 3.94 1.029986990e+00 1.029986990e+00 3.96 1.053202451e+00 1.053202451e+00 3.98 1.073954925e+00 1.073954925e+00 4.00 1.091755803e+00 1.091755803e+00 4.02 1.105076098e+00 1.105076098e+00 4.04 1.112476432e+00 1.112476432e+00 4.06 1.113025669e+00 1.113025669e+00 4.08 1.106228224e+00 1.106228224e+00 4.10 1.091954688e+00 1.091954688e+00 4.12 1.070375253e+00 1.070375253e+00 4.14 1.041895853e+00 1.041895853e+00 4.16 1.007098000e+00 1.007098000e+00 4.18 9.666814770e-01 9.666814770e-01 4.20 9.214074341e-01 9.214074341e-01 4.22 8.720370052e-01 8.720370052e-01 4.24 8.192917629e-01 8.192917629e-01 4.26 7.638133069e-01 7.638133069e-01 4.28 7.061227469e-01 7.061227469e-01 4.30 6.465860543e-01 6.465860543e-01 4.32 5.853833047e-01 5.853833047e-01 4.34 5.224881235e-01 5.224881235e-01 4.36 4.576543232e-01 4.576543232e-01 4.38 3.904177044e-01 3.904177044e-01 4.40 3.201114090e-01 3.201114090e-01 4.42 2.459033557e-01 2.459033557e-01 4.44 1.668549779e-01 1.668549779e-01 4.46 8.200451161e-02 8.200451161e-02 4.48 -7.718537699e-04 -7.718537699e-04 4.50 -3.508794058e-02 -3.508794058e-02 4.52 3.024741512e-02 3.024741512e-02 4.54 2.388399426e-01 2.388399426e-01 4.56 6.266124242e-01 6.266124242e-01 4.58 1.223762700e+00 1.223762700e+00 4.60 2.055806990e+00 2.055806990e+00 4.62 3.140023209e+00 3.140023209e+00 4.64 4.483946976e+00 4.483946976e+00 4.66 6.085279003e+00 6.085279003e+00 4.68 7.932594621e+00 7.932594621e+00 4.70 1.000570504e+01 1.000570504e+01 4.72 1.227626069e+01 1.227626069e+01 4.74 1.470866243e+01 1.470866243e+01 4.76 1.726105550e+01 1.726105550e+01 4.78 1.988648778e+01 1.988648778e+01 4.80 2.253409307e+01 2.253409307e+01 4.82 2.515007456e+01 2.515007456e+01 4.84 2.767884697e+01 2.767884697e+01 4.86 3.006398882e+01 3.006398882e+01 4.88 3.224937711e+01 3.224937711e+01 4.90 3.418035162e+01 3.418035162e+01 4.92 3.580499798e+01 3.580499798e+01 4.94 3.707556533e+01 3.707556533e+01 4.96 3.795001914e+01 3.795001914e+01 4.98 3.839363955e+01 3.839363955e+01 5.00 3.838073207e+01 3.838073207e+01 5.02 3.789624630e+01 3.789624630e+01 5.04 3.693743239e+01 3.693743239e+01 5.06 3.551514752e+01 3.551514752e+01 5.08 3.365494943e+01 3.365494943e+01 5.10 3.139774572e+01 3.139774572e+01 5.12 2.879975032e+01 2.879975032e+01 5.14 2.593162670e+01 2.593162670e+01 5.16 2.287667488e+01 2.287667488e+01 5.18 1.972792216e+01 1.972792216e+01 5.20 1.658387857e+01 1.658387857e+01 5.22 1.354451027e+01 1.354451027e+01 5.24 1.070876793e+01 1.070876793e+01 5.26 8.160411945e+00 8.160411945e+00 5.28 5.959517238e+00 5.959517238e+00 5.30 4.138824711e+00 4.138824711e+00 5.32 2.702678737e+00 2.702678737e+00 5.34 1.629145184e+00 1.629145184e+00 5.36 8.751486599e-01 8.751486599e-01 5.38 3.839477770e-01 3.839477770e-01 5.40 9.358323178e-02 9.358323178e-02 5.42 -5.524817506e-02 -5.524817506e-02 5.44 -1.133035692e-01 -1.133035692e-01 5.46 -1.196702031e-01 -1.196702031e-01 5.48 -1.013795521e-01 -1.013795521e-01 5.50 -7.505347148e-02 -7.505347148e-02 5.52 -4.955364435e-02 -4.955364435e-02 5.54 -2.869135282e-02 -2.869135282e-02 5.56 -1.341299908e-02 -1.341299908e-02 5.58 -3.284207005e-03 -3.284207005e-03 5.60 2.657821296e-03 2.657821296e-03 5.62 5.481121063e-03 5.481121063e-03 5.64 6.174412811e-03 6.174412811e-03 5.66 5.573902337e-03 5.573902337e-03 5.68 4.339735164e-03 4.339735164e-03 5.70 2.952530731e-03 2.952530731e-03 5.72 1.724983690e-03 1.724983690e-03 5.74 8.205354704e-04 8.205354704e-04 5.76 2.793717583e-04 2.793717583e-04 5.78 4.603620338e-05 4.603620338e-05 5.80 1.707524409e-07 1.707524409e-07 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