# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Mendelev-M-I--Fe-Ni-Cr # implementation = 2019--Mendelev-M-I--Fe-Ni-Cr--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 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 nan nan nan nan 0.82 nan nan nan nan 5.073604144e+05 5.073604144e+05 nan nan 0.84 nan nan nan nan 4.642401698e+05 4.642401698e+05 nan nan 0.86 nan nan nan nan 4.250565228e+05 4.250565228e+05 nan nan 0.88 nan nan nan nan 3.893724268e+05 3.893724268e+05 nan nan 0.90 nan nan nan nan 3.568079957e+05 3.568079957e+05 nan nan 0.92 5.622248104e+05 5.622248104e+05 nan nan 3.270318805e+05 3.270318805e+05 nan nan 0.94 5.200791194e+05 5.200791194e+05 nan nan 2.997536417e+05 2.997536417e+05 nan nan 0.96 4.813867182e+05 4.813867182e+05 nan nan 2.747179272e+05 2.747179272e+05 nan nan 0.98 4.458023884e+05 4.458023884e+05 nan nan 2.516997792e+05 2.516997792e+05 nan nan 1.00 4.130211147e+05 4.130211147e+05 nan nan 2.305005136e+05 2.305005136e+05 nan nan 1.02 3.827733299e+05 3.827733299e+05 nan nan 2.109446924e+05 2.109446924e+05 nan nan 1.04 3.548201043e+05 3.548201043e+05 4.939275658e+05 4.939275658e+05 1.928775623e+05 1.928775623e+05 5.255697900e+05 5.255697900e+05 1.06 3.289489988e+05 3.289489988e+05 4.602526310e+05 4.602526310e+05 1.761619142e+05 1.761619142e+05 4.901246075e+05 4.901246075e+05 1.08 3.049702771e+05 3.049702771e+05 4.290374493e+05 4.290374493e+05 1.606752941e+05 1.606752941e+05 4.572670982e+05 4.572670982e+05 1.10 2.827143788e+05 2.827143788e+05 4.000617672e+05 4.000617672e+05 1.463079730e+05 1.463079730e+05 4.267657499e+05 4.267657499e+05 1.12 2.620299450e+05 2.620299450e+05 3.731287561e+05 3.731287561e+05 1.329618001e+05 1.329618001e+05 3.984135704e+05 3.984135704e+05 1.14 2.427817087e+05 2.427817087e+05 3.480618500e+05 3.480618500e+05 1.205485770e+05 1.205485770e+05 3.720252553e+05 3.720252553e+05 1.16 2.248482118e+05 2.248482118e+05 3.247029961e+05 3.247029961e+05 1.089891174e+05 1.089891174e+05 3.474345057e+05 3.474345057e+05 1.18 2.081201755e+05 2.081201755e+05 3.029101839e+05 3.029101839e+05 9.821223289e+04 9.821223289e+04 3.244917862e+05 3.244917862e+05 1.20 1.924991721e+05 1.924991721e+05 2.825551873e+05 2.825551873e+05 8.815366317e+04 8.815366317e+04 3.030625099e+05 3.030625099e+05 1.22 1.778962107e+05 1.778962107e+05 2.635223003e+05 2.635223003e+05 7.875539141e+04 7.875539141e+04 2.830248272e+05 2.830248272e+05 1.24 1.642305254e+05 1.642305254e+05 2.457068649e+05 2.457068649e+05 6.996500785e+04 6.996500785e+04 2.642681750e+05 2.642681750e+05 1.26 1.514284414e+05 1.514284414e+05 2.290138276e+05 2.290138276e+05 6.173490487e+04 6.173490487e+04 2.466922919e+05 2.466922919e+05 1.28 1.394230390e+05 1.394230390e+05 2.133566152e+05 2.133566152e+05 5.402153126e+04 5.402153126e+04 2.302061026e+05 2.302061026e+05 1.30 1.281536412e+05 1.281536412e+05 1.986564301e+05 1.986564301e+05 4.678526035e+04 4.678526035e+04 2.147267853e+05 2.147267853e+05 1.32 1.175651727e+05 1.175651727e+05 1.848414100e+05 1.848414100e+05 3.999007838e+04 3.999007838e+04 2.001790249e+05 2.001790249e+05 1.34 1.076075248e+05 1.076075248e+05 1.718461102e+05 1.718461102e+05 3.360331193e+04 3.360331193e+04 1.864942790e+05 1.864942790e+05 1.36 9.823493311e+04 9.823493311e+04 1.596110105e+05 1.596110105e+05 2.759533917e+04 2.759533917e+04 1.736100515e+05 1.736100515e+05 1.38 8.940558964e+04 8.940558964e+04 1.480819998e+05 1.480819998e+05 2.193931712e+04 2.193931712e+04 1.614692335e+05 1.614692335e+05 1.40 8.108129680e+04 8.108129680e+04 1.372096144e+05 1.372096144e+05 1.661078812e+04 1.661078812e+04 1.500195241e+05 1.500195241e+05 1.42 7.322711838e+04 7.322711838e+04 1.269484470e+05 1.269484470e+05 1.178474722e+04 1.178474722e+04 1.392129883e+05 1.392129883e+05 1.44 6.581113472e+04 6.581113472e+04 1.172566943e+05 1.172566943e+05 8.246298950e+03 8.246298950e+03 1.290056667e+05 1.290056667e+05 1.46 5.880388623e+04 5.880388623e+04 1.080959615e+05 1.080959615e+05 5.740697525e+03 5.740697525e+03 1.193571323e+05 1.193571323e+05 1.48 5.217823084e+04 5.217823084e+04 9.943100218e+04 9.943100218e+04 3.973185152e+03 3.973185152e+03 1.102301363e+05 1.102301363e+05 1.50 4.590909857e+04 4.590909857e+04 9.122928695e+04 9.122928695e+04 2.731814513e+03 2.731814513e+03 1.015903502e+05 1.015903502e+05 1.52 3.997326289e+04 3.997326289e+04 8.346068099e+04 8.346068099e+04 1.864389161e+03 1.864389161e+03 9.340608964e+04 9.340608964e+04 1.54 3.434922081e+04 3.434922081e+04 7.609727370e+04 7.609727370e+04 1.261811899e+03 1.261811899e+03 8.564804305e+04 8.564804305e+04 1.56 2.901705361e+04 2.901705361e+04 6.911323305e+04 6.911323305e+04 8.460412701e+02 8.460412701e+02 7.828903285e+04 7.828903285e+04 1.58 2.395832463e+04 2.395832463e+04 6.248468107e+04 6.248468107e+04 5.613913054e+02 5.613913054e+02 7.130389701e+04 7.130389701e+04 1.60 1.915599172e+04 1.915599172e+04 5.618954401e+04 5.618954401e+04 3.682442683e+02 3.682442683e+02 6.466941766e+04 6.466941766e+04 1.62 1.459432280e+04 1.459432280e+04 5.020734879e+04 5.020734879e+04 2.385103570e+02 2.385103570e+02 5.836418788e+04 5.836418788e+04 1.64 1.068589612e+04 1.068589612e+04 4.451908610e+04 4.451908610e+04 1.523667871e+02 1.523667871e+02 5.236841246e+04 5.236841246e+04 1.66 7.791365968e+03 7.791365968e+03 3.910714418e+04 3.910714418e+04 9.590900977e+01 9.590900977e+01 4.666372867e+04 4.666372867e+04 1.68 5.655249573e+03 5.655249573e+03 3.395519685e+04 3.395519685e+04 5.944679012e+01 5.944679012e+01 4.123308530e+04 4.123308530e+04 1.70 4.083965334e+03 4.083965334e+03 2.904808723e+04 2.904808723e+04 3.628131373e+01 3.628131373e+01 3.606062712e+04 3.606062712e+04 1.72 2.932437772e+03 2.932437772e+03 2.437175856e+04 2.437175856e+04 2.182800336e+01 2.182800336e+01 3.113158617e+04 3.113158617e+04 1.74 2.092089367e+03 2.092089367e+03 1.991319331e+04 1.991319331e+04 1.298327930e+01 1.298327930e+01 2.643217186e+04 2.643217186e+04 1.76 1.481773599e+03 1.481773599e+03 1.566036027e+04 1.566036027e+04 7.671613282e+00 7.671613282e+00 2.194950175e+04 2.194950175e+04 1.78 1.040940798e+03 1.040940798e+03 1.179381005e+04 1.179381005e+04 4.526701125e+00 4.526701125e+00 1.767153691e+04 1.767153691e+04 1.80 7.244984770e+02 7.244984770e+02 8.820843123e+03 8.820843123e+03 2.668125703e+00 2.668125703e+00 1.359991173e+04 1.359991173e+04 1.82 4.989439274e+02 4.989439274e+02 6.572482598e+03 6.572482598e+03 1.544555226e+00 1.544555226e+00 1.023707915e+04 1.023707915e+04 1.84 3.394538497e+02 3.394538497e+02 4.876679232e+03 4.876679232e+03 8.231617832e-01 8.231617832e-01 7.679120695e+03 7.679120695e+03 1.86 2.276967136e+02 2.276967136e+02 3.601530997e+03 3.601530997e+03 3.120734903e-01 3.120734903e-01 5.738067713e+03 5.738067713e+03 1.88 1.501901542e+02 1.501901542e+02 2.645955752e+03 2.645955752e+03 -9.280843806e-02 -9.280843806e-02 4.269203855e+03 4.269203855e+03 1.90 9.706533332e+01 9.706533332e+01 1.932603226e+03 1.932603226e+03 -4.438854712e-01 -4.438854712e-01 3.161104100e+03 3.161104100e+03 1.92 6.113755414e+01 6.113755414e+01 1.402356188e+03 1.402356188e+03 -7.665420584e-01 -7.665420584e-01 2.328071322e+03 2.328071322e+03 1.94 3.720985636e+01 3.720985636e+01 1.010103777e+03 1.010103777e+03 -1.068450105e+00 -1.068450105e+00 1.704286450e+03 1.704286450e+03 1.96 2.155305924e+01 2.155305924e+01 7.214958688e+02 7.214958688e+02 -1.343116266e+00 -1.343116266e+00 1.239268923e+03 1.239268923e+03 1.98 1.151695905e+01 1.151695905e+01 5.104343749e+02 5.104343749e+02 -1.599607588e+00 -1.599607588e+00 8.943279795e+02 8.943279795e+02 2.00 5.237644959e+00 5.237644959e+00 3.571392395e+02 3.571392395e+02 -1.849234674e+00 -1.849234674e+00 6.398794634e+02 6.398794634e+02 2.02 1.418870818e+00 1.418870818e+00 2.466606990e+02 2.466606990e+02 -2.083977800e+00 -2.083977800e+00 4.533551794e+02 4.533551794e+02 2.04 -8.275234387e-01 -8.275234387e-01 1.677360396e+02 1.677360396e+02 -2.295349889e+00 -2.295349889e+00 3.175826781e+02 3.175826781e+02 2.06 -2.098129040e+00 -2.098129040e+00 1.119132405e+02 1.119132405e+02 -2.481110812e+00 -2.481110812e+00 2.195339960e+02 2.195339960e+02 2.08 -2.784108117e+00 -2.784108117e+00 7.287868827e+01 7.287868827e+01 -2.642946055e+00 -2.642946055e+00 1.493612110e+02 1.493612110e+02 2.10 -3.134601309e+00 -3.134601309e+00 4.594088072e+01 4.594088072e+01 -2.783231342e+00 -2.783231342e+00 9.964741663e+01 9.964741663e+01 2.12 -3.276925560e+00 -3.276925560e+00 2.766901776e+01 2.766901776e+01 -2.885770848e+00 -2.885770848e+00 6.486740898e+01 6.486740898e+01 2.14 -3.298496161e+00 -3.298496161e+00 1.552581218e+01 1.552581218e+01 -2.948667130e+00 -2.948667130e+00 4.088385686e+01 4.088385686e+01 2.16 -3.278230928e+00 -3.278230928e+00 7.627810459e+00 7.627810459e+00 -2.989000225e+00 -2.989000225e+00 2.459741386e+01 2.459741386e+01 2.18 -3.262177065e+00 -3.262177065e+00 2.620456751e+00 2.620456751e+00 -3.017538114e+00 -3.017538114e+00 1.373385776e+01 1.373385776e+01 2.20 -3.269173842e+00 -3.269173842e+00 -4.585181667e-01 -4.585181667e-01 -3.040740784e+00 -3.040740784e+00 6.638619559e+00 6.638619559e+00 2.22 -3.296621522e+00 -3.296621522e+00 -2.282626736e+00 -2.282626736e+00 -3.062020028e+00 -3.062020028e+00 2.119178623e+00 2.119178623e+00 2.24 -3.332703939e+00 -3.332703939e+00 -3.314685280e+00 -3.314685280e+00 -3.082660611e+00 -3.082660611e+00 -6.748244589e-01 -6.748244589e-01 2.26 -3.378661235e+00 -3.378661235e+00 -3.865386453e+00 -3.865386453e+00 -3.102537461e+00 -3.102537461e+00 -2.340404593e+00 -2.340404593e+00 2.28 -3.437107820e+00 -3.437107820e+00 -4.137040771e+00 -4.137040771e+00 -3.120645694e+00 -3.120645694e+00 -3.288643940e+00 -3.288643940e+00 2.30 -3.496915804e+00 -3.496915804e+00 -4.256113984e+00 -4.256113984e+00 -3.135497489e+00 -3.135497489e+00 -3.796713811e+00 -3.796713811e+00 2.32 -3.546269846e+00 -3.546269846e+00 -4.297385827e+00 -4.297385827e+00 -3.145461570e+00 -3.145461570e+00 -4.046839468e+00 -4.046839468e+00 2.34 -3.579730890e+00 -3.579730890e+00 -4.301904008e+00 -4.301904008e+00 -3.149016593e+00 -3.149016593e+00 -4.154872197e+00 -4.154872197e+00 2.36 -3.597020644e+00 -3.597020644e+00 -4.289781675e+00 -4.289781675e+00 -3.144917769e+00 -3.144917769e+00 -4.191458944e+00 -4.191458944e+00 2.38 -3.601071021e+00 -3.601071021e+00 -4.268643732e+00 -4.268643732e+00 -3.132354771e+00 -3.132354771e+00 -4.197227511e+00 -4.197227511e+00 2.40 -3.595208522e+00 -3.595208522e+00 -4.238451434e+00 -4.238451434e+00 -3.111092196e+00 -3.111092196e+00 -4.193415528e+00 -4.193415528e+00 2.42 -3.582089491e+00 -3.582089491e+00 -4.191971955e+00 -4.191971955e+00 -3.081462936e+00 -3.081462936e+00 -4.189313903e+00 -4.189313903e+00 2.44 -3.563957492e+00 -3.563957492e+00 -4.125561786e+00 -4.125561786e+00 -3.044237261e+00 -3.044237261e+00 -4.187050839e+00 -4.187050839e+00 2.46 -3.543061923e+00 -3.543061923e+00 -4.050181959e+00 -4.050181959e+00 -3.000653211e+00 -3.000653211e+00 -4.181889902e+00 -4.181889902e+00 2.48 -3.521908231e+00 -3.521908231e+00 -3.975708781e+00 -3.975708781e+00 -2.952539265e+00 -2.952539265e+00 -4.169333650e+00 -4.169333650e+00 2.50 -3.502835676e+00 -3.502835676e+00 -3.902634003e+00 -3.902634003e+00 -2.902522409e+00 -2.902522409e+00 -4.156996894e+00 -4.156996894e+00 2.52 -3.487509905e+00 -3.487509905e+00 -3.832884294e+00 -3.832884294e+00 -2.854302174e+00 -2.854302174e+00 -4.153000671e+00 -4.153000671e+00 2.54 -3.476682426e+00 -3.476682426e+00 -3.772400889e+00 -3.772400889e+00 -2.811757184e+00 -2.811757184e+00 -4.153530516e+00 -4.153530516e+00 2.56 -3.470099453e+00 -3.470099453e+00 -3.725798640e+00 -3.725798640e+00 -2.776752566e+00 -2.776752566e+00 -4.150653774e+00 -4.150653774e+00 2.58 -3.466538718e+00 -3.466538718e+00 -3.695315716e+00 -3.695315716e+00 -2.749173976e+00 -2.749173976e+00 -4.138932870e+00 -4.138932870e+00 2.60 -3.463962458e+00 -3.463962458e+00 -3.680262090e+00 -3.680262090e+00 -2.727566916e+00 -2.727566916e+00 -4.115421207e+00 -4.115421207e+00 2.62 -3.459815432e+00 -3.459815432e+00 -3.677380579e+00 -3.677380579e+00 -2.709752600e+00 -2.709752600e+00 -4.079292055e+00 -4.079292055e+00 2.64 -3.451406535e+00 -3.451406535e+00 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