# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Sa-I-Lee-B--Fe-Ti # implementation = 2008--Sa-I--Fe-Ti--LAMMPS--ipr1 # composition = FeTi # 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 3.833140707e+02 3.833140707e+02 nan nan 0.78 nan nan nan nan 3.596008699e+02 3.596008699e+02 nan nan 0.80 nan nan nan nan 3.372678214e+02 3.372678214e+02 nan nan 0.82 nan nan nan nan 3.162373552e+02 3.162373552e+02 nan nan 0.84 nan nan nan nan 2.964361688e+02 2.964361688e+02 nan nan 0.86 nan nan nan nan 2.777949949e+02 2.777949949e+02 nan nan 0.88 3.987557632e+02 3.987557632e+02 nan nan 2.602483822e+02 2.602483822e+02 nan nan 0.90 3.737809728e+02 3.737809728e+02 nan nan 2.437344874e+02 2.437344874e+02 nan nan 0.92 3.502703085e+02 3.502703085e+02 nan nan 2.281948786e+02 2.281948786e+02 nan nan 0.94 3.281413432e+02 3.281413432e+02 nan nan 2.135743501e+02 2.135743501e+02 nan nan 0.96 3.073161575e+02 3.073161575e+02 4.829971245e+02 4.829971245e+02 1.998207467e+02 1.998207467e+02 nan nan 0.98 2.877210981e+02 2.877210981e+02 4.525007334e+02 4.525007334e+02 1.868847974e+02 1.868847974e+02 5.023563446e+02 5.023563446e+02 1.00 2.692865501e+02 2.692865501e+02 4.238105760e+02 4.238105760e+02 1.747199588e+02 1.747199588e+02 4.711363590e+02 4.711363590e+02 1.02 2.519467204e+02 2.519467204e+02 3.968235775e+02 3.968235775e+02 1.632822662e+02 1.632822662e+02 4.417182445e+02 4.417182445e+02 1.04 2.356394327e+02 2.356394327e+02 3.714423924e+02 3.714423924e+02 1.525301934e+02 1.525301934e+02 4.140029643e+02 4.140029643e+02 1.06 2.203059340e+02 2.203059340e+02 3.475750931e+02 3.475750931e+02 1.424245195e+02 1.424245195e+02 3.878968429e+02 3.878968429e+02 1.08 2.058907102e+02 2.058907102e+02 3.251348742e+02 3.251348742e+02 1.329282038e+02 1.329282038e+02 3.633112599e+02 3.633112599e+02 1.10 1.923413119e+02 1.923413119e+02 3.040397738e+02 3.040397738e+02 1.240062663e+02 1.240062663e+02 3.401623616e+02 3.401623616e+02 1.12 1.796081895e+02 1.796081895e+02 2.842124083e+02 2.842124083e+02 1.156256757e+02 1.156256757e+02 3.183707909e+02 3.183707909e+02 1.14 1.676445369e+02 1.676445369e+02 2.655797228e+02 2.655797228e+02 1.077552429e+02 1.077552429e+02 2.978614343e+02 2.978614343e+02 1.16 1.564061432e+02 1.564061432e+02 2.480727541e+02 2.480727541e+02 1.003655202e+02 1.003655202e+02 2.785631851e+02 2.785631851e+02 1.18 1.458512528e+02 1.458512528e+02 2.316264065e+02 2.316264065e+02 9.342870647e+01 9.342870647e+01 2.604087220e+02 2.604087220e+02 1.20 1.359404322e+02 1.359404322e+02 2.161792399e+02 2.161792399e+02 8.691855695e+01 8.691855695e+01 2.433343023e+02 2.433343023e+02 1.22 1.266364445e+02 1.266364445e+02 2.016732692e+02 2.016732692e+02 8.081029802e+01 8.081029802e+01 2.272795675e+02 2.272795675e+02 1.24 1.179041299e+02 1.179041299e+02 1.880537740e+02 1.880537740e+02 7.508054674e+01 7.508054674e+01 2.121873627e+02 2.121873627e+02 1.26 1.097102936e+02 1.097102936e+02 1.752691195e+02 1.752691195e+02 6.970723461e+01 6.970723461e+01 1.980035666e+02 1.980035666e+02 1.28 1.020235982e+02 1.020235982e+02 1.632705865e+02 1.632705865e+02 6.466953553e+01 6.466953553e+01 1.846769327e+02 1.846769327e+02 1.30 9.481446288e+01 9.481446288e+01 1.520122104e+02 1.520122104e+02 5.994779755e+01 5.994779755e+01 1.721589394e+02 1.721589394e+02 1.32 8.805496788e+01 8.805496788e+01 1.414506291e+02 1.414506291e+02 5.552347837e+01 5.552347837e+01 1.604036500e+02 1.604036500e+02 1.34 8.171876349e+01 8.171876349e+01 1.315449397e+02 1.315449397e+02 5.137908440e+01 5.137908440e+01 1.493675804e+02 1.493675804e+02 1.36 7.578098448e+01 7.578098448e+01 1.222565618e+02 1.222565618e+02 4.749811300e+01 4.749811300e+01 1.390095744e+02 1.390095744e+02 1.38 7.021816877e+01 7.021816877e+01 1.135491091e+02 1.135491091e+02 4.386499792e+01 4.386499792e+01 1.292906857e+02 1.292906857e+02 1.40 6.500818055e+01 6.500818055e+01 1.053882679e+02 1.053882679e+02 4.046505767e+01 4.046505767e+01 1.201740667e+02 1.201740667e+02 1.42 6.013013752e+01 6.013013752e+01 9.774168156e+01 9.774168156e+01 3.728444668e+01 3.728444668e+01 1.116248624e+02 1.116248624e+02 1.44 5.556434201e+01 5.556434201e+01 9.057884216e+01 9.057884216e+01 3.431010915e+01 3.431010915e+01 1.036101102e+02 1.036101102e+02 1.46 5.129221586e+01 5.129221586e+01 8.387098730e+01 8.387098730e+01 3.152973537e+01 3.152973537e+01 9.609864488e+01 9.609864488e+01 1.48 4.729623865e+01 4.729623865e+01 7.759100293e+01 7.759100293e+01 2.893172044e+01 2.893172044e+01 8.906100728e+01 8.906100728e+01 1.50 4.355988937e+01 4.355988937e+01 7.171333128e+01 7.171333128e+01 2.650512515e+01 2.650512515e+01 8.246935842e+01 8.246935842e+01 1.52 4.006759123e+01 4.006759123e+01 6.621388397e+01 6.621388397e+01 2.423963912e+01 2.423963912e+01 7.629739692e+01 7.629739692e+01 1.54 3.680465938e+01 3.680465938e+01 6.106995979e+01 6.106995979e+01 2.212554586e+01 2.212554586e+01 7.052028062e+01 7.052028062e+01 1.56 3.375725151e+01 3.375725151e+01 5.626016698e+01 5.626016698e+01 2.015368974e+01 2.015368974e+01 6.511455172e+01 6.511455172e+01 1.58 3.091232105e+01 3.091232105e+01 5.176434977e+01 5.176434977e+01 1.831544478e+01 1.831544478e+01 6.005806539e+01 6.005806539e+01 1.60 2.825757299e+01 2.825757299e+01 4.756351898e+01 4.756351898e+01 1.660268511e+01 1.660268511e+01 5.532992162e+01 5.532992162e+01 1.62 2.578142198e+01 2.578142198e+01 4.363978637e+01 4.363978637e+01 1.500775709e+01 1.500775709e+01 5.091040037e+01 5.091040037e+01 1.64 2.347295284e+01 2.347295284e+01 3.997630270e+01 3.997630270e+01 1.352345293e+01 1.352345293e+01 4.678089954e+01 4.678089954e+01 1.66 2.132188311e+01 2.132188311e+01 3.655719910e+01 3.655719910e+01 1.214298575e+01 1.214298575e+01 4.292387600e+01 4.292387600e+01 1.68 1.931852763e+01 1.931852763e+01 3.336753168e+01 3.336753168e+01 1.085996598e+01 1.085996598e+01 3.932278925e+01 3.932278925e+01 1.70 1.745376512e+01 1.745376512e+01 3.039322927e+01 3.039322927e+01 9.668379072e+00 9.668379072e+00 3.596204780e+01 3.596204780e+01 1.72 1.571900651e+01 1.571900651e+01 2.762104396e+01 2.762104396e+01 8.562564470e+00 8.562564470e+00 3.282695818e+01 3.282695818e+01 1.74 1.410616509e+01 1.410616509e+01 2.503850444e+01 2.503850444e+01 7.537195666e+00 7.537195666e+00 2.990367633e+01 2.990367633e+01 1.76 1.260762816e+01 1.260762816e+01 2.263387190e+01 2.263387190e+01 6.587261373e+00 6.587261373e+00 2.717916137e+01 2.717916137e+01 1.78 1.121623033e+01 1.121623033e+01 2.039609832e+01 2.039609832e+01 5.708047727e+00 5.708047727e+00 2.464113166e+01 2.464113166e+01 1.80 9.925228252e+00 9.925228252e+00 1.831478718e+01 1.831478718e+01 4.895121454e+00 4.895121454e+00 2.227802302e+01 2.227802302e+01 1.82 8.728276743e+00 8.728276743e+00 1.638015627e+01 1.638015627e+01 4.144313964e+00 4.144313964e+00 2.007894910e+01 2.007894910e+01 1.84 7.619406214e+00 7.619406214e+00 1.458300258e+01 1.458300258e+01 3.451706298e+00 3.451706298e+00 1.803366372e+01 1.803366372e+01 1.86 6.593001335e+00 6.593001335e+00 1.291466921e+01 1.291466921e+01 2.813614883e+00 2.813614883e+00 1.613252512e+01 1.613252512e+01 1.88 5.643780883e+00 5.643780883e+00 1.136701400e+01 1.136701400e+01 2.226578059e+00 2.226578059e+00 1.436646210e+01 1.436646210e+01 1.90 4.766778699e+00 4.766778699e+00 9.932380053e+00 9.932380053e+00 1.687343321e+00 1.687343321e+00 1.272694184e+01 1.272694184e+01 1.92 3.957325703e+00 3.957325703e+00 8.603567813e+00 8.603567813e+00 1.192855247e+00 1.192855247e+00 1.120593954e+01 1.120593954e+01 1.94 3.211032899e+00 3.211032899e+00 7.373808729e+00 7.373808729e+00 7.402440369e-01 7.402440369e-01 9.795909545e+00 9.795909545e+00 1.96 2.523775312e+00 2.523775312e+00 6.236740402e+00 6.236740402e+00 3.268146530e-01 3.268146530e-01 8.489758060e+00 8.489758060e+00 1.98 1.891676828e+00 1.891676828e+00 5.186383120e+00 5.186383120e+00 -4.996349346e-02 -4.996349346e-02 7.280817307e+00 7.280817307e+00 2.00 1.311095875e+00 1.311095875e+00 4.217117712e+00 4.217117712e+00 -3.924663409e-01 -3.924663409e-01 6.162821101e+00 6.162821101e+00 2.02 7.786119003e-01 7.786119003e-01 3.323664666e+00 3.323664666e+00 -7.029245002e-01 -7.029245002e-01 5.129881741e+00 5.129881741e+00 2.04 2.910125988e-01 2.910125988e-01 2.501064392e+00 2.501064392e+00 -9.834321463e-01 -9.834321463e-01 4.176468151e+00 4.176468151e+00 2.06 -1.547181487e-01 -1.547181487e-01 1.744658614e+00 1.744658614e+00 -1.235955500e+00 -1.235955500e+00 3.297385231e+00 3.297385231e+00 2.08 -5.614116579e-01 -5.614116579e-01 1.050072822e+00 1.050072822e+00 -1.462340940e+00 -1.462340940e+00 2.487754346e+00 2.487754346e+00 2.10 -9.317251840e-01 -9.317251840e-01 4.131997029e-01 4.131997029e-01 -1.664322762e+00 -1.664322762e+00 1.742994896e+00 1.742994896e+00 2.12 -1.268152065e+00 -1.268152065e+00 -1.698164787e-01 -1.698164787e-01 -1.843530637e+00 -1.843530637e+00 1.058806918e+00 1.058806918e+00 2.14 -1.573031298e+00 -1.573031298e+00 -7.025946230e-01 -7.025946230e-01 -2.001496764e+00 -2.001496764e+00 4.311546450e-01 4.311546450e-01 2.16 -1.848556575e+00 -1.848556575e+00 -1.188530699e+00 -1.188530699e+00 -2.139662759e+00 -2.139662759e+00 -1.437490015e-01 -1.437490015e-01 2.18 -2.096784810e+00 -2.096784810e+00 -1.630810850e+00 -1.630810850e+00 -2.259386286e+00 -2.259386286e+00 -6.694570467e-01 -6.694570467e-01 2.20 -2.319644176e+00 -2.319644176e+00 -2.032423757e+00 -2.032423757e+00 -2.361947424e+00 -2.361947424e+00 -1.149302268e+00 -1.149302268e+00 2.22 -2.518941700e+00 -2.518941700e+00 -2.396172294e+00 -2.396172294e+00 -2.448554804e+00 -2.448554804e+00 -1.586410222e+00 -1.586410222e+00 2.24 -2.696370422e+00 -2.696370422e+00 -2.724684524e+00 -2.724684524e+00 -2.520351478e+00 -2.520351478e+00 -1.983711534e+00 -1.983711534e+00 2.26 -2.853516149e+00 -2.853516149e+00 -3.020424061e+00 -3.020424061e+00 -2.578420520e+00 -2.578420520e+00 -2.343953478e+00 -2.343953478e+00 2.28 -2.991863821e+00 -2.991863821e+00 -3.285699835e+00 -3.285699835e+00 -2.623790322e+00 -2.623790322e+00 -2.669710899e+00 -2.669710899e+00 2.30 -3.112803520e+00 -3.112803520e+00 -3.522675298e+00 -3.522675298e+00 -2.657439556e+00 -2.657439556e+00 -2.963396508e+00 -2.963396508e+00 2.32 -3.217636128e+00 -3.217636128e+00 -3.733377104e+00 -3.733377104e+00 -2.680301748e+00 -2.680301748e+00 -3.227270580e+00 -3.227270580e+00 2.34 -3.307578675e+00 -3.307578675e+00 -3.919703288e+00 -3.919703288e+00 -2.693269410e+00 -2.693269410e+00 -3.463450108e+00 -3.463450108e+00 2.36 -3.383769368e+00 -3.383769368e+00 -4.083430969e+00 -4.083430969e+00 -2.697197658e+00 -2.697197658e+00 -3.673917407e+00 -3.673917407e+00 2.38 -3.447272334e+00 -3.447272334e+00 -4.226223615e+00 -4.226223615e+00 -2.692907262e+00 -2.692907262e+00 -3.860528237e+00 -3.860528237e+00 2.40 -3.499082096e+00 -3.499082096e+00 -4.349637878e+00 -4.349637878e+00 -2.681187046e+00 -2.681187046e+00 -4.025019443e+00 -4.025019443e+00 2.42 -3.540127782e+00 -3.540127782e+00 -4.455130039e+00 -4.455130039e+00 -2.662795585e+00 -2.662795585e+00 -4.169016156e+00 -4.169016156e+00 2.44 -3.571277102e+00 -3.571277102e+00 -4.544062085e+00 -4.544062085e+00 -2.638462162e+00 -2.638462162e+00 -4.294038575e+00 -4.294038575e+00 2.46 -3.593340085e+00 -3.593340085e+00 -4.617707415e+00 -4.617707415e+00 -2.608886500e+00 -2.608886500e+00 -4.401508350e+00 -4.401508350e+00 2.48 -3.607072602e+00 -3.607072602e+00 -4.677256229e+00 -4.677256229e+00 -2.574534477e+00 -2.574534477e+00 -4.492754590e+00 -4.492754590e+00 2.50 -3.613179690e+00 -3.613179690e+00 -4.723820598e+00 -4.723820598e+00 -2.535114596e+00 -2.535114596e+00 -4.569019523e+00 -4.569019523e+00 2.52 -3.612318673e+00 -3.612318673e+00 -4.758439233e+00 -4.758439233e+00 -2.493381564e+00 -2.493381564e+00 -4.631463819e+00 -4.631463819e+00 2.54 -3.605102108e+00 -3.605102108e+00 -4.782081980e+00 -4.782081980e+00 -2.449255488e+00 -2.449255488e+00 -4.681171602e+00 -4.681171602e+00 2.56 -3.592100557e+00 -3.592100557e+00 -4.795654051e+00 -4.795654051e+00 -2.402926925e+00 -2.402926925e+00 -4.719155167e+00 -4.719155167e+00 2.58 -3.573845195e+00 -3.573845195e+00 -4.800000000e+00 -4.800000000e+00 -2.354886979e+00 -2.354886979e+00 -4.746359413e+00 -4.746359413e+00 2.60 -3.550830265e+00 -3.550830265e+00 -4.795907475e+00 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