# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Al-Mn # implementation = 2025--Sharifi-H--Fe-Al-Mn--LAMMPS--ipr1 # composition = FeMn # 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 2025-07-01 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 5.769897760e+02 5.769897760e+02 nan nan 0.80 nan nan nan nan 5.283949200e+02 5.283949200e+02 nan nan 0.82 nan nan nan nan 4.840247454e+02 4.840247454e+02 nan nan 0.84 nan nan nan nan 4.434648487e+02 4.434648487e+02 nan nan 0.86 nan nan nan nan 4.063527128e+02 4.063527128e+02 nan nan 0.88 nan nan nan nan 3.723693100e+02 3.723693100e+02 nan nan 0.90 5.737214763e+02 5.737214763e+02 nan nan 3.412321376e+02 3.412321376e+02 nan nan 0.92 5.255978680e+02 5.255978680e+02 nan nan 3.126895341e+02 3.126895341e+02 nan nan 0.94 4.816639610e+02 4.816639610e+02 nan nan 2.865155083e+02 2.865155083e+02 nan nan 0.96 4.405428593e+02 4.405428593e+02 nan nan 2.618500942e+02 2.618500942e+02 nan nan 0.98 3.995193244e+02 3.995193244e+02 6.260856174e+02 6.260856174e+02 2.369353482e+02 2.369353482e+02 nan nan 1.00 3.595821417e+02 3.595821417e+02 5.635100448e+02 5.635100448e+02 2.124764237e+02 2.124764237e+02 6.638010604e+02 6.638010604e+02 1.02 3.215916936e+02 3.215916936e+02 5.043471206e+02 5.043471206e+02 1.890866276e+02 1.890866276e+02 5.976833960e+02 5.976833960e+02 1.04 2.860878857e+02 2.860878857e+02 4.493138076e+02 4.493138076e+02 1.671596399e+02 1.671596399e+02 5.357421240e+02 5.357421240e+02 1.06 2.533707517e+02 2.533707517e+02 3.987800906e+02 3.987800906e+02 1.469238807e+02 1.469238807e+02 4.784744974e+02 4.784744974e+02 1.08 2.235639094e+02 2.235639094e+02 3.528638225e+02 3.528638225e+02 1.284855282e+02 1.284855282e+02 4.260881176e+02 4.260881176e+02 1.10 1.966642340e+02 1.966642340e+02 3.115043447e+02 3.115043447e+02 1.118623082e+02 1.118623082e+02 3.785825968e+02 3.785825968e+02 1.12 1.725803457e+02 1.725803457e+02 2.745190512e+02 2.745190512e+02 9.700977346e+01 9.700977346e+01 3.358126778e+02 3.358126778e+02 1.14 1.511621342e+02 1.511621342e+02 2.416464196e+02 2.416464196e+02 8.384155551e+01 8.384155551e+01 2.975365818e+02 2.975365818e+02 1.16 1.322232079e+02 1.322232079e+02 2.125783573e+02 2.125783573e+02 7.224480562e+01 7.224480562e+01 2.634526440e+02 2.634526440e+02 1.18 1.155576877e+02 1.155576877e+02 1.869840927e+02 1.869840927e+02 6.209178005e+01 6.209178005e+01 2.332266425e+02 2.332266425e+02 1.20 1.009525359e+02 1.009525359e+02 1.645274856e+02 1.645274856e+02 5.324839249e+01 5.324839249e+01 2.065118450e+02 2.065118450e+02 1.22 8.819638372e+01 8.819638372e+01 1.448792233e+02 1.448792233e+02 4.558037851e+01 4.558037851e+01 1.829633649e+02 1.829633649e+02 1.24 7.708564059e+01 7.708564059e+01 1.277250785e+02 1.277250785e+02 3.895756912e+01 3.895756912e+01 1.622481090e+02 1.622481090e+02 1.26 6.742852087e+01 6.742852087e+01 1.127711768e+02 1.127711768e+02 3.325674193e+01 3.325674193e+01 1.440513537e+02 1.440513537e+02 1.28 5.904748535e+01 5.904748535e+01 9.974701713e+01 9.974701713e+01 2.836342257e+01 2.836342257e+01 1.280807624e+02 1.280807624e+02 1.30 5.178050320e+01 5.178050320e+01 8.840683800e+01 8.840683800e+01 2.417287054e+01 2.417287054e+01 1.140684994e+02 1.140684994e+02 1.32 4.548144603e+01 4.548144603e+01 7.852977372e+01 7.852977372e+01 2.059045725e+01 2.059045725e+01 1.017719453e+02 1.017719453e+02 1.34 4.001986348e+01 4.001986348e+01 6.992671991e+01 6.992671991e+01 1.753160770e+01 1.753160770e+01 9.097341560e+01 9.097341560e+01 1.36 3.528033339e+01 3.528033339e+01 6.243015962e+01 6.243015962e+01 1.492144476e+01 1.492144476e+01 8.147919983e+01 8.147919983e+01 1.38 3.116153189e+01 3.116153189e+01 5.587630590e+01 5.587630590e+01 1.269422874e+01 1.269422874e+01 7.311814398e+01 7.311814398e+01 1.40 2.757513811e+01 2.757513811e+01 5.012651370e+01 5.012651370e+01 1.079267496e+01 1.079267496e+01 6.573996348e+01 6.573996348e+01 1.42 2.444461157e+01 2.444461157e+01 4.506362213e+01 4.506362213e+01 9.167206947e+00 9.167206947e+00 5.921342013e+01 5.921342013e+01 1.44 2.170390971e+01 2.170390971e+01 4.058847916e+01 4.058847916e+01 7.775187180e+00 7.775187180e+00 5.342445847e+01 5.342445847e+01 1.46 1.929632646e+01 1.929632646e+01 3.661711225e+01 3.661711225e+01 6.580158588e+00 6.580158588e+00 4.827437513e+01 4.827437513e+01 1.48 1.717340219e+01 1.717340219e+01 3.307839328e+01 3.307839328e+01 5.551116047e+00 5.551116047e+00 4.370758525e+01 4.370758525e+01 1.50 1.529389990e+01 1.529389990e+01 2.991209069e+01 2.991209069e+01 4.661822518e+00 4.661822518e+00 3.994225993e+01 3.994225993e+01 1.52 1.362286142e+01 1.362286142e+01 2.706723167e+01 2.706723167e+01 3.890179733e+00 3.890179733e+00 3.676504638e+01 3.676504638e+01 1.54 1.213074805e+01 1.213074805e+01 2.450071286e+01 2.450071286e+01 3.217656511e+00 3.217656511e+00 3.394439781e+01 3.394439781e+01 1.56 1.079266913e+01 1.079266913e+01 2.217611133e+01 2.217611133e+01 2.628771833e+00 2.628771833e+00 3.134400835e+01 3.134400835e+01 1.58 9.587696644e+00 9.587696644e+00 2.006266925e+01 2.006266925e+01 2.110637581e+00 2.110637581e+00 2.888915793e+01 2.888915793e+01 1.60 8.498261304e+00 8.498261304e+00 1.813442394e+01 1.813442394e+01 1.652556694e+00 1.652556694e+00 2.654341177e+01 2.654341177e+01 1.62 7.509626077e+00 7.509626077e+00 1.636946387e+01 1.636946387e+01 1.245673119e+00 1.245673119e+00 2.429291954e+01 2.429291954e+01 1.64 6.609430361e+00 6.609430361e+00 1.474928991e+01 1.474928991e+01 8.826690097e-01 8.826690097e-01 2.213609572e+01 2.213609572e+01 1.66 5.787298301e+00 5.787298301e+00 1.325826793e+01 1.325826793e+01 5.575047824e-01 5.575047824e-01 2.007705891e+01 2.007705891e+01 1.68 5.034504882e+00 5.034504882e+00 1.188316403e+01 1.188316403e+01 2.651979345e-01 2.651979345e-01 1.812164925e+01 1.812164925e+01 1.70 4.343692927e+00 4.343692927e+00 1.061274990e+01 1.061274990e+01 1.635617308e-03 1.635617308e-03 1.627517653e+01 1.627517653e+01 1.72 3.708635008e+00 3.708635008e+00 9.437463688e+00 9.437463688e+00 -2.365826320e-01 -2.365826320e-01 1.454129881e+01 1.454129881e+01 1.74 3.124034364e+00 3.124034364e+00 8.349082117e+00 8.349082117e+00 -4.522761236e-01 -4.522761236e-01 1.292161200e+01 1.292161200e+01 1.76 2.585359495e+00 2.585359495e+00 7.340454037e+00 7.340454037e+00 -6.477927126e-01 -6.477927126e-01 1.141566047e+01 1.141566047e+01 1.78 2.088707637e+00 2.088707637e+00 6.405318561e+00 6.405318561e+00 -8.250982798e-01 -8.250982798e-01 1.002117962e+01 1.002117962e+01 1.80 1.630692699e+00 1.630692699e+00 5.538159747e+00 5.538159747e+00 -9.858486140e-01 -9.858486140e-01 8.734446128e+00 8.734446128e+00 1.82 1.208353948e+00 1.208353948e+00 4.734084677e+00 4.734084677e+00 -1.131448799e+00 -1.131448799e+00 7.550651345e+00 7.550651345e+00 1.84 8.190819796e-01 8.190819796e-01 3.988723262e+00 3.988723262e+00 -1.263101179e+00 -1.263101179e+00 6.464254391e+00 6.464254391e+00 1.86 4.605590434e-01 4.605590434e-01 3.298145823e+00 3.298145823e+00 -1.381843764e+00 -1.381843764e+00 5.469292082e+00 5.469292082e+00 1.88 1.307113147e-01 1.307113147e-01 2.658795984e+00 2.658795984e+00 -1.488580696e+00 -1.488580696e+00 4.559635577e+00 4.559635577e+00 1.90 -1.723292384e-01 -1.723292384e-01 2.067438471e+00 2.067438471e+00 -1.584106345e+00 -1.584106345e+00 3.729192150e+00 3.729192150e+00 1.92 -4.502622124e-01 -4.502622124e-01 1.521105797e+00 1.521105797e+00 -1.669128917e+00 -1.669128917e+00 2.972038078e+00 2.972038078e+00 1.94 -7.046718005e-01 -7.046718005e-01 1.017024583e+00 1.017024583e+00 -1.744304548e+00 -1.744304548e+00 2.282461812e+00 2.282461812e+00 1.96 -9.370512091e-01 -9.370512091e-01 5.525804866e-01 5.525804866e-01 -1.810252367e+00 -1.810252367e+00 1.655023333e+00 1.655023333e+00 1.98 -1.148808164e+00 -1.148808164e+00 1.253085347e-01 1.253085347e-01 -1.867556982e+00 -1.867556982e+00 1.084612815e+00 1.084612815e+00 2.00 -1.341269627e+00 -1.341269627e+00 -2.671153239e-01 -2.671153239e-01 -1.916770498e+00 -1.916770498e+00 5.664823389e-01 5.664823389e-01 2.02 -1.515686288e+00 -1.515686288e+00 -6.268821979e-01 -6.268821979e-01 -1.958414420e+00 -1.958414420e+00 9.625682298e-02 9.625682298e-02 2.04 -1.673236741e+00 -1.673236741e+00 -9.560576834e-01 -9.560576834e-01 -1.992981394e+00 -1.992981394e+00 -3.300698471e-01 -3.300698471e-01 2.06 -1.815031479e+00 -1.815031479e+00 -1.256588910e+00 -1.256588910e+00 -2.020936882e+00 -2.020936882e+00 -7.161490383e-01 -7.161490383e-01 2.08 -1.942116658e+00 -1.942116658e+00 -1.530311176e+00 -1.530311176e+00 -2.042720721e+00 -2.042720721e+00 -1.065298682e+00 -1.065298682e+00 2.10 -2.055477628e+00 -2.055477628e+00 -1.778954152e+00 -1.778954152e+00 -2.058748580e+00 -2.058748580e+00 -1.380528326e+00 -1.380528326e+00 2.12 -2.156042307e+00 -2.156042307e+00 -2.004147783e+00 -2.004147783e+00 -2.069413360e+00 -2.069413360e+00 -1.664577186e+00 -1.664577186e+00 2.14 -2.244684346e+00 -2.244684346e+00 -2.207427492e+00 -2.207427492e+00 -2.075086498e+00 -2.075086498e+00 -1.919949753e+00 -1.919949753e+00 2.16 -2.322226118e+00 -2.322226118e+00 -2.390238330e+00 -2.390238330e+00 -2.076119203e+00 -2.076119203e+00 -2.148938850e+00 -2.148938850e+00 2.18 -2.389441565e+00 -2.389441565e+00 -2.553941522e+00 -2.553941522e+00 -2.072843642e+00 -2.072843642e+00 -2.353645634e+00 -2.353645634e+00 2.20 -2.447058867e+00 -2.447058867e+00 -2.699819307e+00 -2.699819307e+00 -2.065574051e+00 -2.065574051e+00 -2.535997507e+00 -2.535997507e+00 2.22 -2.495762972e+00 -2.495762972e+00 -2.829079211e+00 -2.829079211e+00 -2.054607794e+00 -2.054607794e+00 -2.697764199e+00 -2.697764199e+00 2.24 -2.536198004e+00 -2.536198004e+00 -2.942858171e+00 -2.942858171e+00 -2.040226380e+00 -2.040226380e+00 -2.840572245e+00 -2.840572245e+00 2.26 -2.568969510e+00 -2.568969510e+00 -3.042226413e+00 -3.042226413e+00 -2.022696420e+00 -2.022696420e+00 -2.965917965e+00 -2.965917965e+00 2.28 -2.594646611e+00 -2.594646611e+00 -3.128191132e+00 -3.128191132e+00 -2.002270547e+00 -2.002270547e+00 -3.075179162e+00 -3.075179162e+00 2.30 -2.613764030e+00 -2.613764030e+00 -3.201699971e+00 -3.201699971e+00 -1.979188287e+00 -1.979188287e+00 -3.169625648e+00 -3.169625648e+00 2.32 -2.626823995e+00 -2.626823995e+00 -3.263644301e+00 -3.263644301e+00 -1.953676888e+00 -1.953676888e+00 -3.250428721e+00 -3.250428721e+00 2.34 -2.634298063e+00 -2.634298063e+00 -3.314862330e+00 -3.314862330e+00 -1.925952117e+00 -1.925952117e+00 -3.318669711e+00 -3.318669711e+00 2.36 -2.636628826e+00 -2.636628826e+00 -3.356142046e+00 -3.356142046e+00 -1.896219001e+00 -1.896219001e+00 -3.375347699e+00 -3.375347699e+00 2.38 -2.634231535e+00 -2.634231535e+00 -3.388223993e+00 -3.388223993e+00 -1.864672541e+00 -1.864672541e+00 -3.421386289e+00 -3.421386289e+00 2.40 -2.627495631e+00 -2.627495631e+00 -3.411803904e+00 -3.411803904e+00 -1.831498377e+00 -1.831498377e+00 -3.457640501e+00 -3.457640501e+00 2.42 -2.616786199e+00 -2.616786199e+00 -3.427535195e+00 -3.427535195e+00 -1.796873415e+00 -1.796873415e+00 -3.484906765e+00 -3.484906765e+00 2.44 -2.602445335e+00 -2.602445335e+00 -3.436031312e+00 -3.436031312e+00 -1.760966400e+00 -1.760966400e+00 -3.503923255e+00 -3.503923255e+00 2.46 -2.584793448e+00 -2.584793448e+00 -3.437867968e+00 -3.437867968e+00 -1.723938462e+00 -1.723938462e+00 -3.515373053e+00 -3.515373053e+00 2.48 -2.564130486e+00 -2.564130486e+00 -3.433585250e+00 -3.433585250e+00 -1.685943589e+00 -1.685943589e+00 -3.519888711e+00 -3.519888711e+00 2.50 -2.540737097e+00 -2.540737097e+00 -3.423689616e+00 -3.423689616e+00 -1.647129068e+00 -1.647129068e+00 -3.518056375e+00 -3.518056375e+00 2.52 -2.514875731e+00 -2.514875731e+00 -3.408655785e+00 -3.408655785e+00 -1.607635864e+00 -1.607635864e+00 -3.510419514e+00 -3.510419514e+00 2.54 -2.486791673e+00 -2.486791673e+00 -3.388928525e+00 -3.388928525e+00 -1.567598941e+00 -1.567598941e+00 -3.497482308e+00 -3.497482308e+00 2.56 -2.456714033e+00 -2.456714033e+00 -3.364924346e+00 -3.364924346e+00 -1.527147482e+00 -1.527147482e+00 -3.479712718e+00 -3.479712718e+00 2.58 -2.424856671e+00 -2.424856671e+00 -3.337034387e+00 -3.337034387e+00 -1.479375587e+00 -1.479375587e+00 -3.457545273e+00 -3.457545273e+00 2.60 -2.391419080e+00 -2.391419080e+00 -3.305634704e+00 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