# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--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 2024-03-01 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 nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan -5.788714454e+02 -5.788714454e+02 nan nan 0.82 nan nan nan nan -5.351883446e+02 -5.351883446e+02 nan nan 0.84 nan nan nan nan -4.952708761e+02 -4.952708761e+02 nan nan 0.86 nan nan nan nan -4.581892005e+02 -4.581892005e+02 nan nan 0.88 nan nan nan nan -4.233867919e+02 -4.233867919e+02 nan nan 0.90 -6.328572178e+02 -6.328572178e+02 nan nan -3.900175017e+02 -3.900175017e+02 nan nan 0.92 -5.912267176e+02 -5.912267176e+02 nan nan -3.583930984e+02 -3.583930984e+02 nan nan 0.94 -5.529056939e+02 -5.529056939e+02 nan nan -3.300348983e+02 -3.300348983e+02 nan nan 0.96 -5.174129181e+02 -5.174129181e+02 nan nan -3.047981000e+02 -3.047981000e+02 nan nan 0.98 -4.837464938e+02 -4.837464938e+02 nan nan -2.815490061e+02 -2.815490061e+02 nan nan 1.00 -4.517210718e+02 -4.517210718e+02 nan nan -2.596632882e+02 -2.596632882e+02 nan nan 1.02 -4.220678741e+02 -4.220678741e+02 -5.587420013e+02 -5.587420013e+02 -2.390067062e+02 -2.390067062e+02 -5.900414972e+02 -5.900414972e+02 1.04 -3.946616409e+02 -3.946616409e+02 -5.253897723e+02 -5.253897723e+02 -2.196824319e+02 -2.196824319e+02 -5.549550763e+02 -5.549550763e+02 1.06 -3.693857343e+02 -3.693857343e+02 -4.950743489e+02 -4.950743489e+02 -2.018279481e+02 -2.018279481e+02 -5.226537354e+02 -5.226537354e+02 1.08 -3.468533348e+02 -3.468533348e+02 -4.671486482e+02 -4.671486482e+02 -1.855075761e+02 -1.855075761e+02 -4.928749752e+02 -4.928749752e+02 1.10 -3.269421293e+02 -3.269421293e+02 -4.411495035e+02 -4.411495035e+02 -1.707576124e+02 -1.707576124e+02 -4.653546905e+02 -4.653546905e+02 1.12 -3.086354736e+02 -3.086354736e+02 -4.170061224e+02 -4.170061224e+02 -1.576636206e+02 -1.576636206e+02 -4.395833279e+02 -4.395833279e+02 1.14 -2.910461336e+02 -2.910461336e+02 -3.945712834e+02 -3.945712834e+02 -1.459953826e+02 -1.459953826e+02 -4.150247304e+02 -4.150247304e+02 1.16 -2.737821929e+02 -2.737821929e+02 -3.735750326e+02 -3.735750326e+02 -1.351379039e+02 -1.351379039e+02 -3.915648881e+02 -3.915648881e+02 1.18 -2.569674555e+02 -2.569674555e+02 -3.535050174e+02 -3.535050174e+02 -1.246405409e+02 -1.246405409e+02 -3.695151956e+02 -3.695151956e+02 1.20 -2.408416105e+02 -2.408416105e+02 -3.337938636e+02 -3.337938636e+02 -1.143419802e+02 -1.143419802e+02 -3.491114860e+02 -3.491114860e+02 1.22 -2.253883621e+02 -2.253883621e+02 -3.144936036e+02 -3.144936036e+02 -1.043290052e+02 -1.043290052e+02 -3.302400773e+02 -3.302400773e+02 1.24 -2.104554674e+02 -2.104554674e+02 -2.962630016e+02 -2.962630016e+02 -9.498136973e+01 -9.498136973e+01 -3.125766554e+02 -3.125766554e+02 1.26 -1.959934356e+02 -1.959934356e+02 -2.795684843e+02 -2.795684843e+02 -8.672982340e+01 -8.672982340e+01 -2.958985489e+02 -2.958985489e+02 1.28 -1.821286363e+02 -1.821286363e+02 -2.643780451e+02 -2.643780451e+02 -7.968444075e+01 -7.968444075e+01 -2.802368220e+02 -2.802368220e+02 1.30 -1.691489222e+02 -1.691489222e+02 -2.504081460e+02 -2.504081460e+02 -7.353828130e+01 -7.353828130e+01 -2.656300357e+02 -2.656300357e+02 1.32 -1.572105742e+02 -1.572105742e+02 -2.375076059e+02 -2.375076059e+02 -6.794595247e+01 -6.794595247e+01 -2.519373479e+02 -2.519373479e+02 1.34 -1.461926302e+02 -1.461926302e+02 -2.255296034e+02 -2.255296034e+02 -6.274088793e+01 -6.274088793e+01 -2.389636784e+02 -2.389636784e+02 1.36 -1.358128950e+02 -1.358128950e+02 -2.141152471e+02 -2.141152471e+02 -5.783038389e+01 -5.783038389e+01 -2.266157183e+02 -2.266157183e+02 1.38 -1.257821232e+02 -1.257821232e+02 -2.028593158e+02 -2.028593158e+02 -5.308324529e+01 -5.308324529e+01 -2.148388710e+02 -2.148388710e+02 1.40 -1.159385606e+02 -1.159385606e+02 -1.915933733e+02 -1.915933733e+02 -4.836390524e+01 -4.836390524e+01 -2.034298279e+02 -2.034298279e+02 1.42 -1.063356079e+02 -1.063356079e+02 -1.804042172e+02 -1.804042172e+02 -4.359454738e+01 -4.359454738e+01 -1.921413534e+02 -1.921413534e+02 1.44 -9.722155690e+01 -9.722155690e+01 -1.694371034e+02 -1.694371034e+02 -3.877216930e+01 -3.877216930e+01 -1.809385423e+02 -1.809385423e+02 1.46 -8.886203832e+01 -8.886203832e+01 -1.587131860e+02 -1.587131860e+02 -3.395626736e+01 -3.395626736e+01 -1.699785804e+02 -1.699785804e+02 1.48 -8.138291515e+01 -8.138291515e+01 -1.481331657e+02 -1.481331657e+02 -2.923122931e+01 -2.923122931e+01 -1.594015548e+02 -1.594015548e+02 1.50 -7.466325928e+01 -7.466325928e+01 -1.376230922e+02 -1.376230922e+02 -2.467763986e+01 -2.467763986e+01 -1.492287967e+02 -1.492287967e+02 1.52 -6.847567910e+01 -6.847567910e+01 -1.271671323e+02 -1.271671323e+02 -2.062371551e+01 -2.062371551e+01 -1.394497714e+02 -1.394497714e+02 1.54 -6.263887577e+01 -6.263887577e+01 -1.168224008e+02 -1.168224008e+02 -1.702801319e+01 -1.702801319e+01 -1.300713538e+02 -1.300713538e+02 1.56 -5.703935941e+01 -5.703935941e+01 -1.067640770e+02 -1.067640770e+02 -1.372511514e+01 -1.372511514e+01 -1.210683068e+02 -1.210683068e+02 1.58 -5.160346766e+01 -5.160346766e+01 -9.727541441e+01 -9.727541441e+01 -1.069488190e+01 -1.069488190e+01 -1.123718957e+02 -1.123718957e+02 1.60 -4.629520567e+01 -4.629520567e+01 -8.858851293e+01 -8.858851293e+01 -8.020475166e+00 -8.020475166e+00 -1.039366178e+02 -1.039366178e+02 1.62 -4.111005561e+01 -4.111005561e+01 -8.071921154e+01 -8.071921154e+01 -5.964355412e+00 -5.964355412e+00 -9.576557468e+01 -9.576557468e+01 1.64 -3.606583768e+01 -3.606583768e+01 -7.351940545e+01 -7.351940545e+01 -4.425687660e+00 -4.425687660e+00 -8.787207686e+01 -8.787207686e+01 1.66 -3.118598163e+01 -3.118598163e+01 -6.683990401e+01 -6.683990401e+01 -3.260766233e+00 -3.260766233e+00 -8.025099349e+01 -8.025099349e+01 1.68 -2.648656069e+01 -2.648656069e+01 -6.059094476e+01 -6.059094476e+01 -2.371438317e+00 -2.371438317e+00 -7.288430568e+01 -7.288430568e+01 1.70 -2.209781535e+01 -2.209781535e+01 -5.469464696e+01 -5.469464696e+01 -1.694103467e+00 -1.694103467e+00 -6.576271358e+01 -6.576271358e+01 1.72 -1.833024483e+01 -1.833024483e+01 -4.906700946e+01 -4.906700946e+01 -1.185563910e+00 -1.185563910e+00 -5.890404201e+01 -5.890404201e+01 1.74 -1.506430150e+01 -1.506430150e+01 -4.362910657e+01 -4.362910657e+01 -8.196525109e-01 -8.196525109e-01 -5.235559787e+01 -5.235559787e+01 1.76 -1.217745311e+01 -1.217745311e+01 -3.835149630e+01 -3.835149630e+01 -5.756820130e-01 -5.756820130e-01 -4.618978412e+01 -4.618978412e+01 1.78 -9.598286914e+00 -9.598286914e+00 -3.325551350e+01 -3.325551350e+01 -4.134801452e-01 -4.134801452e-01 -4.045906037e+01 -4.045906037e+01 1.80 -7.339111963e+00 -7.339111963e+00 -2.839147976e+01 -2.839147976e+01 -2.901626219e-01 -2.901626219e-01 -3.516458522e+01 -3.516458522e+01 1.82 -5.634482532e+00 -5.634482532e+00 -2.380677696e+01 -2.380677696e+01 -2.350307443e-01 -2.350307443e-01 -3.026081442e+01 -3.026081442e+01 1.84 -4.421451667e+00 -4.421451667e+00 -1.951458346e+01 -1.951458346e+01 -2.517455626e-01 -2.517455626e-01 -2.569853349e+01 -2.569853349e+01 1.86 -3.562881365e+00 -3.562881365e+00 -1.551592565e+01 -1.551592565e+01 -3.024505110e-01 -3.024505110e-01 -2.144813282e+01 -2.144813282e+01 1.88 -2.949965262e+00 -2.949965262e+00 -1.210017563e+01 -1.210017563e+01 -3.677199550e-01 -3.677199550e-01 -1.750392720e+01 -1.750392720e+01 1.90 -2.513108346e+00 -2.513108346e+00 -9.271438618e+00 -9.271438618e+00 -4.391356036e-01 -4.391356036e-01 -1.407235663e+01 -1.407235663e+01 1.92 -2.211000816e+00 -2.211000816e+00 -7.010910558e+00 -7.010910558e+00 -5.195298606e-01 -5.195298606e-01 -1.109244724e+01 -1.109244724e+01 1.94 -2.016167438e+00 -2.016167438e+00 -5.381970918e+00 -5.381970918e+00 -6.115721267e-01 -6.115721267e-01 -8.460791558e+00 -8.460791558e+00 1.96 -1.905938306e+00 -1.905938306e+00 -4.246779438e+00 -4.246779438e+00 -7.146331960e-01 -7.146331960e-01 -6.191606067e+00 -6.191606067e+00 1.98 -1.860384161e+00 -1.860384161e+00 -3.471672356e+00 -3.471672356e+00 -8.270731563e-01 -8.270731563e-01 -4.522134883e+00 -4.522134883e+00 2.00 -1.863315423e+00 -1.863315423e+00 -2.957945207e+00 -2.957945207e+00 -9.474662581e-01 -9.474662581e-01 -3.393646391e+00 -3.393646391e+00 2.02 -1.902457232e+00 -1.902457232e+00 -2.640423300e+00 -2.640423300e+00 -1.074801563e+00 -1.074801563e+00 -2.700287666e+00 -2.700287666e+00 2.04 -1.970054337e+00 -1.970054337e+00 -2.477231207e+00 -2.477231207e+00 -1.208069805e+00 -1.208069805e+00 -2.334975231e+00 -2.334975231e+00 2.06 -2.060245654e+00 -2.060245654e+00 -2.437594594e+00 -2.437594594e+00 -1.345883577e+00 -1.345883577e+00 -2.202124206e+00 -2.202124206e+00 2.08 -2.166950067e+00 -2.166950067e+00 -2.492925520e+00 -2.492925520e+00 -1.486564061e+00 -1.486564061e+00 -2.224783426e+00 -2.224783426e+00 2.10 -2.282336378e+00 -2.282336378e+00 -2.615080146e+00 -2.615080146e+00 -1.628396495e+00 -1.628396495e+00 -2.345069601e+00 -2.345069601e+00 2.12 -2.413935754e+00 -2.413935754e+00 -2.777615387e+00 -2.777615387e+00 -1.769660346e+00 -1.769660346e+00 -2.521025300e+00 -2.521025300e+00 2.14 -2.571033486e+00 -2.571033486e+00 -2.959819601e+00 -2.959819601e+00 -1.908647564e+00 -1.908647564e+00 -2.723494764e+00 -2.723494764e+00 2.16 -2.744445251e+00 -2.744445251e+00 -3.147030734e+00 -3.147030734e+00 -2.041891595e+00 -2.041891595e+00 -2.933237854e+00 -2.933237854e+00 2.18 -2.913713029e+00 -2.913713029e+00 -3.328378353e+00 -3.328378353e+00 -2.164216132e+00 -2.164216132e+00 -3.136302179e+00 -3.136302179e+00 2.20 -3.066656397e+00 -3.066656397e+00 -3.496320676e+00 -3.496320676e+00 -2.270964233e+00 -2.270964233e+00 -3.321504745e+00 -3.321504745e+00 2.22 -3.196983151e+00 -3.196983151e+00 -3.648027355e+00 -3.648027355e+00 -2.358610280e+00 -2.358610280e+00 -3.481662257e+00 -3.481662257e+00 2.24 -3.302198578e+00 -3.302198578e+00 -3.783351315e+00 -3.783351315e+00 -2.425611291e+00 -2.425611291e+00 -3.615920167e+00 -3.615920167e+00 2.26 -3.384781798e+00 -3.384781798e+00 -3.902127544e+00 -3.902127544e+00 -2.471104992e+00 -2.471104992e+00 -3.730882713e+00 -3.730882713e+00 2.28 -3.448025328e+00 -3.448025328e+00 -4.004675181e+00 -4.004675181e+00 -2.494768515e+00 -2.494768515e+00 -3.834781834e+00 -3.834781834e+00 2.30 -3.494303938e+00 -3.494303938e+00 -4.091935453e+00 -4.091935453e+00 -2.497377381e+00 -2.497377381e+00 -3.934167347e+00 -3.934167347e+00 2.32 -3.525423767e+00 -3.525423767e+00 -4.164699040e+00 -4.164699040e+00 -2.481388434e+00 -2.481388434e+00 -4.029324612e+00 -4.029324612e+00 2.34 -3.542930651e+00 -3.542930651e+00 -4.223126100e+00 -4.223126100e+00 -2.451143117e+00 -2.451143117e+00 -4.116776248e+00 -4.116776248e+00 2.36 -3.548190614e+00 -3.548190614e+00 -4.267667459e+00 -4.267667459e+00 -2.412320441e+00 -2.412320441e+00 -4.193453400e+00 -4.193453400e+00 2.38 -3.542535043e+00 -3.542535043e+00 -4.299285699e+00 -4.299285699e+00 -2.370439806e+00 -2.370439806e+00 -4.257505661e+00 -4.257505661e+00 2.40 -3.527395221e+00 -3.527395221e+00 -4.319334288e+00 -4.319334288e+00 -2.329195926e+00 -2.329195926e+00 -4.308659203e+00 -4.308659203e+00 2.42 -3.504420872e+00 -3.504420872e+00 -4.329376253e+00 -4.329376253e+00 -2.290014545e+00 -2.290014545e+00 -4.347794531e+00 -4.347794531e+00 2.44 -3.475499582e+00 -3.475499582e+00 -4.330862853e+00 -4.330862853e+00 -2.252647750e+00 -2.252647750e+00 -4.375878725e+00 -4.375878725e+00 2.46 -3.442682873e+00 -3.442682873e+00 -4.324840489e+00 -4.324840489e+00 -2.216190050e+00 -2.216190050e+00 -4.393860135e+00 -4.393860135e+00 2.48 -3.408022523e+00 -3.408022523e+00 -4.312227148e+00 -4.312227148e+00 -2.179854796e+00 -2.179854796e+00 -4.402627672e+00 -4.402627672e+00 2.50 -3.373476978e+00 -3.373476978e+00 -4.293855508e+00 -4.293855508e+00 -2.143293545e+00 -2.143293545e+00 -4.403190789e+00 -4.403190789e+00 2.52 -3.340330674e+00 -3.340330674e+00 -4.269860992e+00 -4.269860992e+00 -2.106435831e+00 -2.106435831e+00 -4.395711325e+00 -4.395711325e+00 2.54 -3.309254181e+00 -3.309254181e+00 -4.239882765e+00 -4.239882765e+00 -2.069085799e+00 -2.069085799e+00 -4.380132058e+00 -4.380132058e+00 2.56 -3.280829394e+00 -3.280829394e+00 -4.204149882e+00 -4.204149882e+00 -2.030796565e+00 -2.030796565e+00 -4.356835089e+00 -4.356835089e+00 2.58 -3.255593565e+00 -3.255593565e+00 -4.163064107e+00 -4.163064107e+00 -1.991024602e+00 -1.991024602e+00 -4.326307235e+00 -4.326307235e+00 2.60 -3.234034045e+00 -3.234034045e+00 -4.117141112e+00 -4.117141112e+00 -1.949189517e+00 -1.949189517e+00 -4.289109357e+00 -4.289109357e+00 2.62 -3.216519107e+00 -3.216519107e+00 -4.066983167e+00 -4.066983167e+00 -1.904632278e+00 -1.904632278e+00 -4.245852726e+00 -4.245852726e+00 2.64 -3.202626528e+00 -3.202626528e+00 -4.013263499e+00 -4.013263499e+00 -1.856596199e+00 -1.856596199e+00 -4.197156507e+00 -4.197156507e+00 2.66 -3.187998171e+00 -3.187998171e+00 -3.956712817e+00 -3.956712817e+00 -1.804218998e+00 -1.804218998e+00 -4.143636688e+00 -4.143636688e+00 2.68 -3.167004576e+00 -3.167004576e+00 -3.897917273e+00 -3.897917273e+00 -1.746529666e+00 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-1.470174298e-02 -1.470174298e-02 3.82 1.026917059e-02 1.026917059e-02 4.413914074e-02 4.413914074e-02 -3.166911555e-03 -3.166911555e-03 -2.374218206e-04 -2.374218206e-04 3.84 1.379975388e-02 1.379975388e-02 5.554620522e-02 5.554620522e-02 1.796862629e-03 1.796862629e-03 1.296806091e-02 1.296806091e-02 3.86 1.729945499e-02 1.729945499e-02 6.577130898e-02 6.577130898e-02 6.324736030e-03 6.324736030e-03 2.493898113e-02 2.493898113e-02 3.88 2.083075109e-02 2.083075109e-02 7.487389124e-02 7.487389124e-02 1.043440390e-02 1.043440390e-02 3.572700708e-02 3.572700708e-02 3.90 2.440839647e-02 2.440839647e-02 8.291807352e-02 8.291807352e-02 1.414653097e-02 1.414653097e-02 4.540115683e-02 4.540115683e-02 3.92 2.799971092e-02 2.799971092e-02 8.996418709e-02 8.996418709e-02 1.748086266e-02 1.748086266e-02 5.403766709e-02 5.403766709e-02 3.94 3.153475720e-02 3.153475720e-02 9.607241644e-02 9.607241644e-02 2.045629065e-02 2.045629065e-02 6.171744425e-02 6.171744425e-02 3.96 3.492818246e-02 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