# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = FeNi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan 2.184660980e+02 2.184660980e+02 nan nan 0.74 nan nan nan nan 2.044061390e+02 2.044061390e+02 nan nan 0.76 nan nan nan nan 1.912308486e+02 1.912308486e+02 nan nan 0.78 nan nan nan nan 1.788813944e+02 1.788813944e+02 nan nan 0.80 nan nan nan nan 1.673031906e+02 1.673031906e+02 nan nan 0.82 nan nan nan nan 1.564455922e+02 1.564455922e+02 nan nan 0.84 3.708529908e+02 3.708529908e+02 nan nan 1.462616057e+02 1.462616057e+02 nan nan 0.86 3.438542514e+02 3.438542514e+02 nan nan 1.367076171e+02 1.367076171e+02 nan nan 0.88 3.187784935e+02 3.187784935e+02 nan nan 1.277431355e+02 1.277431355e+02 nan nan 0.90 2.954867876e+02 2.954867876e+02 nan nan 1.193305541e+02 1.193305541e+02 nan nan 0.92 2.738505213e+02 2.738505213e+02 3.754425681e+02 3.754425681e+02 1.114349267e+02 1.114349267e+02 nan nan 0.94 2.537506209e+02 2.537506209e+02 3.507700864e+02 3.507700864e+02 1.040237609e+02 1.040237609e+02 3.820282460e+02 3.820282460e+02 0.96 2.350768278e+02 2.350768278e+02 3.276212622e+02 3.276212622e+02 9.706682584e+01 9.706682584e+01 3.573028704e+02 3.573028704e+02 0.98 2.177270294e+02 2.177270294e+02 3.059037328e+02 3.059037328e+02 9.053597481e+01 9.053597481e+01 3.340799301e+02 3.340799301e+02 1.00 2.016066395e+02 2.016066395e+02 2.855308807e+02 2.855308807e+02 8.440498204e+01 8.440498204e+01 3.122699070e+02 3.122699070e+02 1.02 1.866280256e+02 1.866280256e+02 2.664214503e+02 2.664214503e+02 7.864939236e+01 7.864939236e+01 2.917887576e+02 2.917887576e+02 1.04 1.727099796e+02 1.727099796e+02 2.484991915e+02 2.484991915e+02 7.324638341e+01 7.324638341e+01 2.725575515e+02 2.725575515e+02 1.06 1.597772297e+02 1.597772297e+02 2.316925289e+02 2.316925289e+02 6.817463929e+01 6.817463929e+01 2.545021355e+02 2.545021355e+02 1.08 1.477599893e+02 1.477599893e+02 2.159342546e+02 2.159342546e+02 6.341423504e+01 6.341423504e+01 2.375528220e+02 2.375528220e+02 1.10 1.365935420e+02 1.365935420e+02 2.011612421e+02 2.011612421e+02 5.894653090e+01 5.894653090e+01 2.216440990e+02 2.216440990e+02 1.12 1.262178583e+02 1.262178583e+02 1.873141825e+02 1.873141825e+02 5.475407578e+01 5.475407578e+01 2.067143620e+02 2.067143620e+02 1.14 1.165772422e+02 1.165772422e+02 1.743373382e+02 1.743373382e+02 5.082051910e+01 5.082051910e+01 1.927056648e+02 1.927056648e+02 1.16 1.076200062e+02 1.076200062e+02 1.621783149e+02 1.621783149e+02 4.713053020e+01 4.713053020e+01 1.795634874e+02 1.795634874e+02 1.18 9.929817114e+01 9.929817114e+01 1.507878505e+02 1.507878505e+02 4.366972478e+01 4.366972478e+01 1.672365221e+02 1.672365221e+02 1.20 9.156718954e+01 9.156718954e+01 1.401196179e+02 1.401196179e+02 4.042459766e+01 4.042459766e+01 1.556764733e+02 1.556764733e+02 1.22 8.438569111e+01 8.438569111e+01 1.301300429e+02 1.301300429e+02 3.738246129e+01 3.738246129e+01 1.448378724e+02 1.448378724e+02 1.24 7.771524753e+01 7.771524753e+01 1.207781336e+02 1.207781336e+02 3.453138944e+01 3.453138944e+01 1.346779046e+02 1.346779046e+02 1.26 7.152015579e+01 7.152015579e+01 1.120253230e+02 1.120253230e+02 3.186016567e+01 3.186016567e+01 1.251562490e+02 1.251562490e+02 1.28 6.576723818e+01 6.576723818e+01 1.038353212e+02 1.038353212e+02 2.935823601e+01 2.935823601e+01 1.162349279e+02 1.162349279e+02 1.30 6.042565787e+01 6.042565787e+01 9.617397814e+01 9.617397814e+01 2.701566550e+01 2.701566550e+01 1.078781680e+02 1.078781680e+02 1.32 5.546674843e+01 5.546674843e+01 8.900915538e+01 8.900915538e+01 2.482309822e+01 2.482309822e+01 1.000522694e+02 1.000522694e+02 1.34 5.086385660e+01 5.086385660e+01 8.231060644e+01 8.231060644e+01 2.277172050e+01 2.277172050e+01 9.272548363e+01 9.272548363e+01 1.36 4.659219681e+01 4.659219681e+01 7.604986472e+01 7.604986472e+01 2.085322688e+01 2.085322688e+01 8.586790008e+01 8.586790008e+01 1.38 4.262871689e+01 4.262871689e+01 7.020013872e+01 7.020013872e+01 1.905978880e+01 1.905978880e+01 7.945133880e+01 7.945133880e+01 1.40 3.895197377e+01 3.895197377e+01 6.473621387e+01 6.473621387e+01 1.738402542e+01 1.738402542e+01 7.344925056e+01 7.344925056e+01 1.42 3.554201850e+01 3.554201850e+01 5.963436051e+01 5.963436051e+01 1.581897675e+01 1.581897675e+01 6.783662302e+01 6.783662302e+01 1.44 3.238028991e+01 3.238028991e+01 5.487224749e+01 5.487224749e+01 1.435807859e+01 1.435807859e+01 6.258989254e+01 6.258989254e+01 1.46 2.944951607e+01 2.944951607e+01 5.042886116e+01 5.042886116e+01 1.299513921e+01 1.299513921e+01 5.768686140e+01 5.768686140e+01 1.48 2.673362307e+01 2.673362307e+01 4.628442914e+01 4.628442914e+01 1.172431767e+01 1.172431767e+01 5.310661999e+01 5.310661999e+01 1.50 2.421765046e+01 2.421765046e+01 4.242034868e+01 4.242034868e+01 1.054010361e+01 1.054010361e+01 4.882947356e+01 4.882947356e+01 1.52 2.188767293e+01 2.188767293e+01 3.881911931e+01 3.881911931e+01 9.437298248e+00 9.437298248e+00 4.483687328e+01 4.483687328e+01 1.54 1.973072762e+01 1.973072762e+01 3.546427941e+01 3.546427941e+01 8.410996753e+00 8.410996753e+00 4.111135133e+01 4.111135133e+01 1.56 1.773474671e+01 1.773474671e+01 3.234034643e+01 3.234034643e+01 7.456571615e+00 7.456571615e+00 3.763645968e+01 3.763645968e+01 1.58 1.588849491e+01 1.588849491e+01 2.943276065e+01 2.943276065e+01 6.569657103e+00 6.569657103e+00 3.439671243e+01 3.439671243e+01 1.60 1.418151140e+01 1.418151140e+01 2.672783215e+01 2.672783215e+01 5.746134650e+00 5.746134650e+00 3.137753137e+01 3.137753137e+01 1.62 1.260405595e+01 1.260405595e+01 2.421269074e+01 2.421269074e+01 4.982119124e+00 4.982119124e+00 2.856519472e+01 2.856519472e+01 1.64 1.114705889e+01 1.114705889e+01 2.187523889e+01 2.187523889e+01 4.273945904e+00 4.273945904e+00 2.594678857e+01 2.594678857e+01 1.66 9.802074567e+00 9.802074567e+00 1.970410715e+01 1.970410715e+01 3.618158712e+00 3.618158712e+00 2.351016126e+01 2.351016126e+01 1.68 8.561238207e+00 8.561238207e+00 1.768861225e+01 1.768861225e+01 3.011498147e+00 3.011498147e+00 2.124388012e+01 2.124388012e+01 1.70 7.417225744e+00 7.417225744e+00 1.581871745e+01 1.581871745e+01 2.450890868e+00 2.450890868e+00 1.913719072e+01 1.913719072e+01 1.72 6.363216509e+00 6.363216509e+00 1.408499517e+01 1.408499517e+01 1.933439388e+00 1.933439388e+00 1.717997834e+01 1.717997834e+01 1.74 5.392858539e+00 5.392858539e+00 1.247859171e+01 1.247859171e+01 1.456412438e+00 1.456412438e+00 1.536273161e+01 1.536273161e+01 1.76 4.500236306e+00 4.500236306e+00 1.099119397e+01 1.099119397e+01 1.017235863e+00 1.017235863e+00 1.367650809e+01 1.367650809e+01 1.78 3.679840716e+00 3.679840716e+00 9.614997973e+00 9.614997973e+00 6.134840139e-01 6.134840139e-01 1.211290184e+01 1.211290184e+01 1.80 2.926541194e+00 2.926541194e+00 8.342679229e+00 8.342679229e+00 2.428716171e-01 2.428716171e-01 1.066401269e+01 1.066401269e+01 1.82 2.235559709e+00 2.235559709e+00 7.167364701e+00 7.167364701e+00 -9.675392248e-02 -9.675392248e-02 9.322417304e+00 9.322417304e+00 1.84 1.602446610e+00 1.602446610e+00 6.082606383e+00 6.082606383e+00 -4.074197997e-01 -4.074197997e-01 8.081141754e+00 8.081141754e+00 1.86 1.023058133e+00 1.023058133e+00 5.082356331e+00 5.082356331e+00 -6.910346966e-01 -6.910346966e-01 6.933635654e+00 6.933635654e+00 1.88 4.935354720e-01 4.935354720e-01 4.160943123e+00 4.160943123e+00 -9.493953013e-01 -9.493953013e-01 5.873747716e+00 5.873747716e+00 1.90 1.028528466e-02 1.028528466e-02 3.313049626e+00 3.313049626e+00 -1.184192478e+00 -1.184192478e+00 4.895702663e+00 4.895702663e+00 1.92 -4.300384435e-01 -4.300384435e-01 2.533692023e+00 2.533692023e+00 -1.397004202e+00 -1.397004202e+00 3.994079407e+00 3.994079407e+00 1.94 -8.305512928e-01 -8.305512928e-01 1.818200024e+00 1.818200024e+00 -1.589060451e+00 -1.589060451e+00 3.163790457e+00 3.163790457e+00 1.96 -1.194154139e+00 -1.194154139e+00 1.162198200e+00 1.162198200e+00 -1.762199363e+00 -1.762199363e+00 2.400062456e+00 2.400062456e+00 1.98 -1.523547802e+00 -1.523547802e+00 5.615883655e-01 5.615883655e-01 -1.917751040e+00 -1.917751040e+00 1.698417810e+00 1.698417810e+00 2.00 -1.821246683e+00 -1.821246683e+00 1.253297560e-02 1.253297560e-02 -2.056799664e+00 -2.056799664e+00 1.054657341e+00 1.054657341e+00 2.02 -2.089591479e+00 -2.089591479e+00 -4.885605400e-01 -4.885605400e-01 -2.180513485e+00 -2.180513485e+00 4.648439155e-01 4.648439155e-01 2.04 -2.330761012e+00 -2.330761012e+00 -9.450545465e-01 -9.450545465e-01 -2.289989834e+00 -2.289989834e+00 -7.471302328e-02 -7.471302328e-02 2.06 -2.546783259e+00 -2.546783259e+00 -1.360095125e+00 -1.360095125e+00 -2.386259099e+00 -2.386259099e+00 -5.674720396e-01 -5.674720396e-01 2.08 -2.739545623e+00 -2.739545623e+00 -1.736625193e+00 -1.736625193e+00 -2.470288495e+00 -2.470288495e+00 -1.016673475e+00 -1.016673475e+00 2.10 -2.910804505e+00 -2.910804505e+00 -2.077396876e+00 -2.077396876e+00 -2.542985625e+00 -2.542985625e+00 -1.425352440e+00 -1.425352440e+00 2.12 -3.062194218e+00 -3.062194218e+00 -2.384983157e+00 -2.384983157e+00 -2.605201854e+00 -2.605201854e+00 -1.796351066e+00 -1.796351066e+00 2.14 -3.195235300e+00 -3.195235300e+00 -2.661788852e+00 -2.661788852e+00 -2.657735493e+00 -2.657735493e+00 -2.132330068e+00 -2.132330068e+00 2.16 -3.311342256e+00 -3.311342256e+00 -2.910060952e+00 -2.910060952e+00 -2.701334819e+00 -2.701334819e+00 -2.435779646e+00 -2.435779646e+00 2.18 -3.411830774e+00 -3.411830774e+00 -3.131898361e+00 -3.131898361e+00 -2.736700919e+00 -2.736700919e+00 -2.709029760e+00 -2.709029760e+00 2.20 -3.497924449e+00 -3.497924449e+00 -3.329261057e+00 -3.329261057e+00 -2.764490390e+00 -2.764490390e+00 -2.954259826e+00 -2.954259826e+00 2.22 -3.570761051e+00 -3.570761051e+00 -3.503978727e+00 -3.503978727e+00 -2.785317876e+00 -2.785317876e+00 -3.173507848e+00 -3.173507848e+00 2.24 -3.631398372e+00 -3.631398372e+00 -3.657758888e+00 -3.657758888e+00 -2.799758471e+00 -2.799758471e+00 -3.368679023e+00 -3.368679023e+00 2.26 -3.680819661e+00 -3.680819661e+00 -3.792194525e+00 -3.792194525e+00 -2.808349987e+00 -2.808349987e+00 -3.541553859e+00 -3.541553859e+00 2.28 -3.719938713e+00 -3.719938713e+00 -3.908771285e+00 -3.908771285e+00 -2.811595094e+00 -2.811595094e+00 -3.693795810e+00 -3.693795810e+00 2.30 -3.749604587e+00 -3.749604587e+00 -4.008874238e+00 -4.008874238e+00 -2.809963311e+00 -2.809963311e+00 -3.826958479e+00 -3.826958479e+00 2.32 -3.770606028e+00 -3.770606028e+00 -4.093794233e+00 -4.093794233e+00 -2.803739210e+00 -2.803739210e+00 -3.942492390e+00 -3.942492390e+00 2.34 -3.783675574e+00 -3.783675574e+00 -4.164733883e+00 -4.164733883e+00 -2.792317411e+00 -2.792317411e+00 -4.041751377e+00 -4.041751377e+00 2.36 -3.789493390e+00 -3.789493390e+00 -4.222813178e+00 -4.222813178e+00 -2.778063339e+00 -2.778063339e+00 -4.125998587e+00 -4.125998587e+00 2.38 -3.788690843e+00 -3.788690843e+00 -4.269074771e+00 -4.269074771e+00 -2.761263889e+00 -2.761263889e+00 -4.196412134e+00 -4.196412134e+00 2.40 -3.781853834e+00 -3.781853834e+00 -4.304488939e+00 -4.304488939e+00 -2.741502314e+00 -2.741502314e+00 -4.254090426e+00 -4.254090426e+00 2.42 -3.769525905e+00 -3.769525905e+00 -4.329958245e+00 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