# 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 = CrNi # 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 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 -9.068173615e+01 -9.068173615e+01 nan nan 0.82 nan nan nan nan -9.840022557e+01 -9.840022557e+01 nan nan 0.84 nan nan nan nan -1.023766157e+02 -1.023766157e+02 nan nan 0.86 nan nan nan nan -1.034074080e+02 -1.034074080e+02 nan nan 0.88 nan nan nan nan -1.020676873e+02 -1.020676873e+02 nan nan 0.90 -1.346057367e+02 -1.346057367e+02 nan nan -9.875769149e+01 -9.875769149e+01 nan nan 0.92 -1.340853753e+02 -1.340853753e+02 nan nan -9.394810034e+01 -9.394810034e+01 nan nan 0.94 -1.322088795e+02 -1.322088795e+02 nan nan -8.802888110e+01 -8.802888110e+01 nan nan 0.96 -1.294106433e+02 -1.294106433e+02 nan nan -8.131133064e+01 -8.131133065e+01 nan nan 0.98 -1.262758821e+02 -1.262758821e+02 nan nan -7.422621580e+01 -7.422621580e+01 nan nan 1.00 -1.231199249e+02 -1.231199249e+02 nan nan -6.713859427e+01 -6.713859427e+01 nan nan 1.02 -1.200395393e+02 -1.200395393e+02 -1.338619883e+02 -1.338619883e+02 -6.027433583e+01 -6.027433583e+01 -1.373822339e+02 -1.373822339e+02 1.04 -1.169171963e+02 -1.169171963e+02 -1.306669352e+02 -1.306669352e+02 -5.379105349e+01 -5.379105349e+01 -1.342644012e+02 -1.342644012e+02 1.06 -1.137830679e+02 -1.137830679e+02 -1.277012831e+02 -1.277012831e+02 -4.784524460e+01 -4.784524460e+01 -1.312244499e+02 -1.312244499e+02 1.08 -1.106123413e+02 -1.106123413e+02 -1.250862512e+02 -1.250862512e+02 -4.257090599e+01 -4.257090599e+01 -1.281700930e+02 -1.281700930e+02 1.10 -1.073051313e+02 -1.073051313e+02 -1.227022726e+02 -1.227022726e+02 -3.800729589e+01 -3.800729589e+01 -1.250761962e+02 -1.250761962e+02 1.12 -1.038693429e+02 -1.038693429e+02 -1.203452731e+02 -1.203452731e+02 -3.411213606e+01 -3.411213606e+01 -1.220213470e+02 -1.220213470e+02 1.14 -1.003407519e+02 -1.003407519e+02 -1.179271918e+02 -1.179271918e+02 -3.084791172e+01 -3.084791172e+01 -1.191372519e+02 -1.191372519e+02 1.16 -9.669159848e+01 -9.669159848e+01 -1.154226621e+02 -1.154226621e+02 -2.814462602e+01 -2.814462602e+01 -1.165128282e+02 -1.165128282e+02 1.18 -9.282605309e+01 -9.282605309e+01 -1.128969170e+02 -1.128969170e+02 -2.593127281e+01 -2.593127281e+01 -1.141957836e+02 -1.141957836e+02 1.20 -8.867222407e+01 -8.867222407e+01 -1.104795164e+02 -1.104795164e+02 -2.413459155e+01 -2.413459155e+01 -1.121502848e+02 -1.121502848e+02 1.22 -8.422626217e+01 -8.422626217e+01 -1.082476812e+02 -1.082476812e+02 -2.267862945e+01 -2.267862945e+01 -1.102786303e+02 -1.102786303e+02 1.24 -7.954575279e+01 -7.954575279e+01 -1.062046123e+02 -1.062046123e+02 -2.147174137e+01 -2.147174137e+01 -1.084683802e+02 -1.084683802e+02 1.26 -7.471606577e+01 -7.471606577e+01 -1.042771492e+02 -1.042771492e+02 -2.041472791e+01 -2.041472791e+01 -1.066038925e+02 -1.066038925e+02 1.28 -6.978001806e+01 -6.978001806e+01 -1.023894810e+02 -1.023894810e+02 -1.943163525e+01 -1.943163525e+01 -1.046408571e+02 -1.046408571e+02 1.30 -6.479912499e+01 -6.479912499e+01 -1.004336960e+02 -1.004336960e+02 -1.846106858e+01 -1.846106858e+01 -1.025412423e+02 -1.025412423e+02 1.32 -5.985198264e+01 -5.985198264e+01 -9.832729747e+01 -9.832729747e+01 -1.747343699e+01 -1.747343699e+01 -1.002815349e+02 -1.002815349e+02 1.34 -5.499013479e+01 -5.499013479e+01 -9.601431574e+01 -9.601431574e+01 -1.643505192e+01 -1.643505192e+01 -9.787774787e+01 -9.787774787e+01 1.36 -5.029272861e+01 -5.029272861e+01 -9.346661469e+01 -9.346661469e+01 -1.530246898e+01 -1.530246898e+01 -9.534807427e+01 -9.534807427e+01 1.38 -4.585691095e+01 -4.585691095e+01 -9.069204878e+01 -9.069204878e+01 -1.405565782e+01 -1.405565782e+01 -9.269844315e+01 -9.269844315e+01 1.40 -4.176143456e+01 -4.176143456e+01 -8.770453345e+01 -8.770453345e+01 -1.270181366e+01 -1.270181366e+01 -8.990713586e+01 -8.990713586e+01 1.42 -3.806274906e+01 -3.806274906e+01 -8.447419682e+01 -8.447419682e+01 -1.123148722e+01 -1.123148722e+01 -8.693008383e+01 -8.693008383e+01 1.44 -3.476629888e+01 -3.476629888e+01 -8.095162018e+01 -8.095162018e+01 -9.620913785e+00 -9.620913785e+00 -8.373313178e+01 -8.373313178e+01 1.46 -3.178429767e+01 -3.178429767e+01 -7.710737551e+01 -7.710737551e+01 -7.845617320e+00 -7.845617320e+00 -8.029072387e+01 -8.029072387e+01 1.48 -2.904095706e+01 -2.904095706e+01 -7.294179937e+01 -7.294179937e+01 -5.889582169e+00 -5.889582169e+00 -7.659552109e+01 -7.659552109e+01 1.50 -2.649542703e+01 -2.649542703e+01 -6.847454934e+01 -6.847454934e+01 -4.109046749e+00 -4.109046749e+00 -7.266014359e+01 -7.266014359e+01 1.52 -2.412749411e+01 -2.412749411e+01 -6.374553220e+01 -6.374553220e+01 -2.724197723e+00 -2.724197723e+00 -6.851722700e+01 -6.851722700e+01 1.54 -2.191214083e+01 -2.191214083e+01 -5.880330408e+01 -5.880330408e+01 -1.693596247e+00 -1.693596247e+00 -6.420465567e+01 -6.420465567e+01 1.56 -1.981867549e+01 -1.981867549e+01 -5.370206570e+01 -5.370206570e+01 -9.794871272e-01 -9.794871272e-01 -5.975704496e+01 -5.975704496e+01 1.58 -1.781505722e+01 -1.781505722e+01 -4.849729003e+01 -4.849729003e+01 -5.329541193e-01 -5.329541193e-01 -5.521304155e+01 -5.521304155e+01 1.60 -1.588580601e+01 -1.588580601e+01 -4.324781205e+01 -4.324781205e+01 -2.984894052e-01 -2.984894052e-01 -5.061436785e+01 -5.061436785e+01 1.62 -1.401379304e+01 -1.401379304e+01 -3.802339913e+01 -3.802339913e+01 -2.159360953e-01 -2.159360953e-01 -4.598887902e+01 -4.598887902e+01 1.64 -1.217087592e+01 -1.217087592e+01 -3.291233227e+01 -3.291233227e+01 -2.211200807e-01 -2.211200807e-01 -4.136130110e+01 -4.136130110e+01 1.66 -1.033125296e+01 -1.033125296e+01 -2.800911233e+01 -2.800911233e+01 -2.521991809e-01 -2.521991809e-01 -3.675916066e+01 -3.675916066e+01 1.68 -8.643461892e+00 -8.643461892e+00 -2.337502660e+01 -2.337502660e+01 -2.543931899e-01 -2.543931899e-01 -3.221535968e+01 -3.221535968e+01 1.70 -7.230113649e+00 -7.230113649e+00 -1.903004735e+01 -1.903004735e+01 -2.200210203e-01 -2.200210203e-01 -2.777283400e+01 -2.777283400e+01 1.72 -6.042454870e+00 -6.042454870e+00 -1.498649945e+01 -1.498649945e+01 -2.382302787e-01 -2.382302787e-01 -2.347430709e+01 -2.347430709e+01 1.74 -5.048734692e+00 -5.048734692e+00 -1.125307112e+01 -1.125307112e+01 -3.368269040e-01 -3.368269040e-01 -1.935557849e+01 -1.935557849e+01 1.76 -4.238500635e+00 -4.238500635e+00 -7.894252153e+00 -7.894252153e+00 -4.776197679e-01 -4.776197679e-01 -1.544446860e+01 -1.544446860e+01 1.78 -3.601404488e+00 -3.601404488e+00 -5.341360737e+00 -5.341360737e+00 -6.260389404e-01 -6.260389404e-01 -1.176096037e+01 -1.176096037e+01 1.80 -3.118193247e+00 -3.118193247e+00 -3.598895177e+00 -3.598895177e+00 -7.576113975e-01 -7.576113975e-01 -8.342276343e+00 -8.342276343e+00 1.82 -2.766821707e+00 -2.766821707e+00 -2.445890232e+00 -2.445890232e+00 -8.701200451e-01 -8.701200451e-01 -5.686070749e+00 -5.686070749e+00 1.84 -2.524400075e+00 -2.524400075e+00 -1.720757982e+00 -1.720757982e+00 -9.669249164e-01 -9.669249164e-01 -3.837052341e+00 -3.837052341e+00 1.86 -2.365865065e+00 -2.365865065e+00 -1.305320312e+00 -1.305320312e+00 -1.050749348e+00 -1.050749348e+00 -2.591772603e+00 -2.591772603e+00 1.88 -2.266268708e+00 -2.266268708e+00 -1.111618316e+00 -1.111618316e+00 -1.125340279e+00 -1.125340279e+00 -1.790317610e+00 -1.790317610e+00 1.90 -2.203618531e+00 -2.203618531e+00 -1.072186336e+00 -1.072186336e+00 -1.194880989e+00 -1.194880989e+00 -1.309282779e+00 -1.309282779e+00 1.92 -2.160151747e+00 -2.160151747e+00 -1.135965341e+00 -1.135965341e+00 -1.263047487e+00 -1.263047487e+00 -1.056754854e+00 -1.056754854e+00 1.94 -2.121266839e+00 -2.121266839e+00 -1.268177031e+00 -1.268177031e+00 -1.332576595e+00 -1.332576595e+00 -9.663184030e-01 -9.663184030e-01 1.96 -2.075485878e+00 -2.075485878e+00 -1.444809235e+00 -1.444809235e+00 -1.404206276e+00 -1.404206276e+00 -9.898199179e-01 -9.898199179e-01 1.98 -2.038556974e+00 -2.038556974e+00 -1.647750373e+00 -1.647750373e+00 -1.477772708e+00 -1.477772708e+00 -1.093181643e+00 -1.093181643e+00 2.00 -2.044813380e+00 -2.044813380e+00 -1.865282652e+00 -1.865282652e+00 -1.553654283e+00 -1.553654283e+00 -1.253477755e+00 -1.253477755e+00 2.02 -2.109092741e+00 -2.109092741e+00 -2.089454018e+00 -2.089454018e+00 -1.632249728e+00 -1.632249728e+00 -1.454194869e+00 -1.454194869e+00 2.04 -2.215764203e+00 -2.215764203e+00 -2.313132710e+00 -2.313132710e+00 -1.713055867e+00 -1.713055867e+00 -1.679893387e+00 -1.679893387e+00 2.06 -2.348259838e+00 -2.348259838e+00 -2.531577140e+00 -2.531577140e+00 -1.795794545e+00 -1.795794545e+00 -1.917927781e+00 -1.917927781e+00 2.08 -2.492677793e+00 -2.492677793e+00 -2.741374034e+00 -2.741374034e+00 -1.879876086e+00 -1.879876086e+00 -2.157764372e+00 -2.157764372e+00 2.10 -2.637429092e+00 -2.637429092e+00 -2.939722608e+00 -2.939722608e+00 -1.963784599e+00 -1.963784599e+00 -2.390509953e+00 -2.390509953e+00 2.12 -2.774793054e+00 -2.774793054e+00 -3.125391692e+00 -3.125391692e+00 -2.045990424e+00 -2.045990424e+00 -2.609883636e+00 -2.609883636e+00 2.14 -2.902662503e+00 -2.902662503e+00 -3.297689838e+00 -3.297689838e+00 -2.125246935e+00 -2.125246935e+00 -2.815734727e+00 -2.815734727e+00 2.16 -3.020643429e+00 -3.020643429e+00 -3.455870852e+00 -3.455870852e+00 -2.200321545e+00 -2.200321545e+00 -3.009726579e+00 -3.009726579e+00 2.18 -3.128366765e+00 -3.128366765e+00 -3.599231630e+00 -3.599231630e+00 -2.269603061e+00 -2.269603061e+00 -3.192406386e+00 -3.192406386e+00 2.20 -3.225015533e+00 -3.225015533e+00 -3.726050161e+00 -3.726050161e+00 -2.330931963e+00 -2.330931963e+00 -3.363239598e+00 -3.363239598e+00 2.22 -3.309851206e+00 -3.309851206e+00 -3.835585310e+00 -3.835585310e+00 -2.382719002e+00 -2.382719002e+00 -3.520911304e+00 -3.520911304e+00 2.24 -3.383003544e+00 -3.383003544e+00 -3.928995980e+00 -3.928995980e+00 -2.424995857e+00 -2.424995857e+00 -3.664165956e+00 -3.664165956e+00 2.26 -3.443772107e+00 -3.443772107e+00 -4.007205756e+00 -4.007205756e+00 -2.458179562e+00 -2.458179562e+00 -3.792016406e+00 -3.792016406e+00 2.28 -3.491404827e+00 -3.491404827e+00 -4.071148788e+00 -4.071148788e+00 -2.482971263e+00 -2.482971263e+00 -3.904016489e+00 -3.904016489e+00 2.30 -3.525705311e+00 -3.525705311e+00 -4.122129520e+00 -4.122129520e+00 -2.500361100e+00 -2.500361100e+00 -4.000326758e+00 -4.000326758e+00 2.32 -3.546848648e+00 -3.546848648e+00 -4.162022448e+00 -4.162022448e+00 -2.511496624e+00 -2.511496624e+00 -4.081738702e+00 -4.081738702e+00 2.34 -3.555713993e+00 -3.555713993e+00 -4.192471446e+00 -4.192471446e+00 -2.517278283e+00 -2.517278283e+00 -4.149457558e+00 -4.149457558e+00 2.36 -3.553921731e+00 -3.553921731e+00 -4.214813474e+00 -4.214813474e+00 -2.518328986e+00 -2.518328986e+00 -4.204721992e+00 -4.204721992e+00 2.38 -3.543711296e+00 -3.543711296e+00 -4.230096874e+00 -4.230096874e+00 -2.515077121e+00 -2.515077121e+00 -4.248449972e+00 -4.248449972e+00 2.40 -3.527223711e+00 -3.527223711e+00 -4.238819180e+00 -4.238819180e+00 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