# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Sa-I-Lee-B--Fe-Nb # implementation = 2008--Sa-I--Fe-Nb--LAMMPS--ipr1 # composition = FeNb # 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 3.341777951e+02 3.341777951e+02 nan nan 0.68 nan nan nan nan 3.150664086e+02 3.150664086e+02 nan nan 0.70 nan nan nan nan 2.969891810e+02 2.969891810e+02 nan nan 0.72 nan nan nan nan 2.798903613e+02 2.798903613e+02 nan nan 0.74 nan nan nan nan 2.637173162e+02 2.637173162e+02 nan nan 0.76 nan nan nan nan 2.484203427e+02 2.484203427e+02 nan nan 0.78 3.976273155e+02 3.976273155e+02 nan nan 2.339524930e+02 2.339524930e+02 nan nan 0.80 3.754270783e+02 3.754270783e+02 nan nan 2.202694113e+02 2.202694113e+02 nan nan 0.82 3.543708255e+02 3.543708255e+02 nan nan 2.073291811e+02 2.073291811e+02 nan nan 0.84 3.344023230e+02 3.344023230e+02 6.056854870e+02 6.056854870e+02 1.950921824e+02 1.950921824e+02 nan nan 0.86 3.154680205e+02 3.154680205e+02 5.718959793e+02 5.718959793e+02 1.835209573e+02 1.835209573e+02 5.800204050e+02 5.800204050e+02 0.88 2.975169258e+02 2.975169258e+02 5.398792706e+02 5.398792706e+02 1.725800857e+02 1.725800857e+02 5.482095559e+02 5.482095559e+02 0.90 2.805004841e+02 2.805004841e+02 5.095451829e+02 5.095451829e+02 1.622360674e+02 1.622360674e+02 5.180311862e+02 5.180311862e+02 0.92 2.643724637e+02 2.643724637e+02 4.808080526e+02 4.808080526e+02 1.524572122e+02 1.524572122e+02 4.894046472e+02 4.894046472e+02 0.94 2.490888466e+02 2.490888466e+02 4.535865063e+02 4.535865063e+02 1.432135368e+02 1.432135368e+02 4.622531742e+02 4.622531742e+02 0.96 2.346077245e+02 2.346077245e+02 4.278032471e+02 4.278032471e+02 1.344766682e+02 1.344766682e+02 4.365037028e+02 4.365037028e+02 0.98 2.208891996e+02 2.208891996e+02 4.033848525e+02 4.033848525e+02 1.262197525e+02 1.262197525e+02 4.120866941e+02 4.120866941e+02 1.00 2.078952902e+02 2.078952902e+02 3.802615814e+02 3.802615814e+02 1.184173701e+02 1.184173701e+02 3.889359674e+02 3.889359674e+02 1.02 1.955898405e+02 1.955898405e+02 3.583671915e+02 3.583671915e+02 1.110454553e+02 1.110454553e+02 3.669885417e+02 3.669885417e+02 1.04 1.839384348e+02 1.839384348e+02 3.376387650e+02 3.376387650e+02 1.040812210e+02 1.040812210e+02 3.461844835e+02 3.461844835e+02 1.06 1.729083153e+02 1.729083153e+02 3.180165433e+02 3.180165433e+02 9.750308808e+01 9.750308808e+01 3.264667629e+02 3.264667629e+02 1.08 1.624683045e+02 1.624683045e+02 2.994437702e+02 2.994437702e+02 9.129061880e+01 9.129061880e+01 3.077811151e+02 3.077811151e+02 1.10 1.525887305e+02 1.525887305e+02 2.818665422e+02 2.818665422e+02 8.542445414e+01 8.542445414e+01 2.900759096e+02 2.900759096e+02 1.12 1.432413562e+02 1.432413562e+02 2.652336670e+02 2.652336670e+02 7.988625484e+01 7.988625484e+01 2.733020245e+02 2.733020245e+02 1.14 1.343993113e+02 1.343993113e+02 2.494965281e+02 2.494965281e+02 7.465864600e+01 7.465864600e+01 2.574127278e+02 2.574127278e+02 1.16 1.260370284e+02 1.260370284e+02 2.346089569e+02 2.346089569e+02 6.972516476e+01 6.972516476e+01 2.423635629e+02 2.423635629e+02 1.18 1.181301809e+02 1.181301809e+02 2.205271108e+02 2.205271108e+02 6.507021108e+01 6.507021108e+01 2.281122406e+02 2.281122406e+02 1.20 1.106556247e+02 1.106556247e+02 2.072093573e+02 2.072093573e+02 6.067900135e+01 6.067900135e+01 2.146185356e+02 2.146185356e+02 1.22 1.035913421e+02 1.035913421e+02 1.946161640e+02 1.946161640e+02 5.653752461e+01 5.653752461e+01 2.018441878e+02 2.018441878e+02 1.24 9.691638878e+01 9.691638878e+01 1.827099939e+02 1.827099939e+02 5.263250130e+01 5.263250130e+01 1.897528089e+02 1.897528089e+02 1.26 9.061084259e+01 9.061084259e+01 1.714552058e+02 1.714552058e+02 4.895134437e+01 4.895134437e+01 1.783097925e+02 1.783097925e+02 1.28 8.465575542e+01 8.465575542e+01 1.608179603e+02 1.608179603e+02 4.548212249e+01 4.548212249e+01 1.674822287e+02 1.674822287e+02 1.30 7.903310678e+01 7.903310678e+01 1.507661293e+02 1.507661293e+02 4.221352542e+01 4.221352542e+01 1.572388233e+02 1.572388233e+02 1.32 7.372575988e+01 7.372575988e+01 1.412692110e+02 1.412692110e+02 3.913483126e+01 3.913483126e+01 1.475498200e+02 1.475498200e+02 1.34 6.871741957e+01 6.871741957e+01 1.322982488e+02 1.322982488e+02 3.623587550e+01 3.623587550e+01 1.383869266e+02 1.383869266e+02 1.36 6.399259230e+01 6.399259230e+01 1.238257538e+02 1.238257538e+02 3.350702185e+01 3.350702185e+01 1.297232449e+02 1.297232449e+02 1.38 5.953654796e+01 5.953654796e+01 1.158256320e+02 1.158256320e+02 3.093913457e+01 3.093913457e+01 1.215332033e+02 1.215332033e+02 1.40 5.533528351e+01 5.533528351e+01 1.082731142e+02 1.082731142e+02 2.852355242e+01 2.852355242e+01 1.137924934e+02 1.137924934e+02 1.42 5.137548822e+01 5.137548822e+01 1.011446899e+02 1.011446899e+02 2.625206394e+01 2.625206394e+01 1.064780089e+02 1.064780089e+02 1.44 4.764451068e+01 4.764451068e+01 9.441804448e+01 9.441804448e+01 2.411688415e+01 2.411688415e+01 9.956778766e+01 9.956778766e+01 1.46 4.413032719e+01 4.413032719e+01 8.807199938e+01 8.807199938e+01 2.211063242e+01 2.211063242e+01 9.304095650e+01 9.304095650e+01 1.48 4.082151178e+01 4.082151178e+01 8.208645509e+01 8.208645509e+01 2.022631161e+01 2.022631161e+01 8.687767861e+01 8.687767861e+01 1.50 3.770720751e+01 3.770720751e+01 7.644233725e+01 7.644233725e+01 1.845728826e+01 1.845728826e+01 8.105910345e+01 8.105910345e+01 1.52 3.477709916e+01 3.477709916e+01 7.112154531e+01 7.112154531e+01 1.679727392e+01 1.679727392e+01 7.556731896e+01 7.556731896e+01 1.54 3.202138724e+01 3.202138724e+01 6.610690369e+01 6.610690369e+01 1.524030738e+01 1.524030738e+01 7.038530614e+01 7.038530614e+01 1.56 2.943076315e+01 2.943076315e+01 6.138211543e+01 6.138211543e+01 1.378073787e+01 1.378073787e+01 6.549689569e+01 6.549689569e+01 1.58 2.699638555e+01 2.699638555e+01 5.693171814e+01 5.693171814e+01 1.241320922e+01 1.241320922e+01 6.088672680e+01 6.088672680e+01 1.60 2.470985781e+01 2.470985781e+01 5.274104208e+01 5.274104208e+01 1.113264472e+01 1.113264472e+01 5.654020779e+01 5.654020779e+01 1.62 2.256320653e+01 2.256320653e+01 4.879617040e+01 4.879617040e+01 9.934232886e+00 9.934232886e+00 5.244347875e+01 5.244347875e+01 1.64 2.054886108e+01 2.054886108e+01 4.508390128e+01 4.508390128e+01 8.813413924e+00 8.813413924e+00 4.858337588e+01 4.858337588e+01 1.66 1.865963412e+01 1.865963412e+01 4.159171202e+01 4.159171202e+01 7.765866896e+00 7.765866896e+00 4.494739750e+01 4.494739750e+01 1.68 1.688870296e+01 1.688870296e+01 3.830772487e+01 3.830772487e+01 6.787497559e+00 6.787497559e+00 4.152367182e+01 4.152367182e+01 1.70 1.522959188e+01 1.522959188e+01 3.522067457e+01 3.522067457e+01 5.874426930e+00 5.874426930e+00 3.830092605e+01 3.830092605e+01 1.72 1.367615526e+01 1.367615526e+01 3.231987751e+01 3.231987751e+01 5.022984771e+00 5.022984771e+00 3.526845720e+01 3.526845720e+01 1.74 1.222256148e+01 1.222256148e+01 2.959520243e+01 2.959520243e+01 4.229686388e+00 4.229686388e+00 3.241610409e+01 3.241610409e+01 1.76 1.086327761e+01 1.086327761e+01 2.703704258e+01 2.703704258e+01 3.491228251e+00 3.491228251e+00 2.973422082e+01 2.973422082e+01 1.78 9.593054819e+00 9.593054819e+00 2.463628919e+01 2.463628919e+01 2.804493631e+00 2.804493631e+00 2.721365147e+01 2.721365147e+01 1.80 8.406914471e+00 8.406914471e+00 2.238430644e+01 2.238430644e+01 2.166526121e+00 2.166526121e+00 2.484570601e+01 2.484570601e+01 1.82 7.300134867e+00 7.300134867e+00 2.027290745e+01 2.027290745e+01 1.574526748e+00 1.574526748e+00 2.262213739e+01 2.262213739e+01 1.84 6.268238642e+00 6.268238642e+00 1.829433165e+01 1.829433165e+01 1.025846006e+00 1.025846006e+00 2.053511967e+01 2.053511967e+01 1.86 5.306980739e+00 5.306980739e+00 1.644122319e+01 1.644122319e+01 5.179762834e-01 5.179762834e-01 1.857722729e+01 1.857722729e+01 1.88 4.412336967e+00 4.412336967e+00 1.470661043e+01 1.470661043e+01 4.854468239e-02 4.854468239e-02 1.674141530e+01 1.674141530e+01 1.90 3.580493098e+00 3.580493098e+00 1.308388651e+01 1.308388651e+01 -3.846937982e-01 -3.846937982e-01 1.502100049e+01 1.502100049e+01 1.92 2.807834486e+00 2.807834486e+00 1.156679077e+01 1.156679077e+01 -7.838627384e-01 -7.838627384e-01 1.340964351e+01 1.340964351e+01 1.94 2.090936178e+00 2.090936178e+00 1.014939125e+01 1.014939125e+01 -1.150970442e+00 -1.150970442e+00 1.190133182e+01 1.190133182e+01 1.96 1.426553501e+00 1.426553501e+00 8.826067966e+00 8.826067966e+00 -1.487915779e+00 -1.487915779e+00 1.049036346e+01 1.049036346e+01 1.98 8.116131000e-01 8.116131000e-01 7.591497016e+00 7.591497016e+00 -1.796493725e+00 -1.796493725e+00 9.171331605e+00 9.171331605e+00 2.00 2.432043986e-01 2.432043986e-01 6.440635538e+00 6.440635538e+00 -2.078400641e+00 -2.078400641e+00 7.939109866e+00 7.939109866e+00 2.02 -2.814285210e-01 -2.814285210e-01 5.368707381e+00 5.368707381e+00 -2.335239274e+00 -2.335239274e+00 6.788838332e+00 6.788838332e+00 2.04 -7.648946601e-01 -7.648946601e-01 4.371189499e+00 4.371189499e+00 -2.568523133e+00 -2.568523133e+00 5.715910250e+00 5.715910250e+00 2.06 -1.209663461e+00 -1.209663461e+00 3.443799035e+00 3.443799035e+00 -2.778728537e+00 -2.778728537e+00 4.715959376e+00 4.715959376e+00 2.08 -1.618071819e+00 -1.618071819e+00 2.582481039e+00 2.582481039e+00 -2.961674197e+00 -2.961674197e+00 3.784847930e+00 3.784847930e+00 2.10 -1.992330756e+00 -1.992330756e+00 1.783396813e+00 1.783396813e+00 -3.129996748e+00 -3.129996748e+00 2.918655146e+00 2.918655146e+00 2.12 -2.334531764e+00 -2.334531764e+00 1.042912834e+00 1.042912834e+00 -3.283303034e+00 -3.283303034e+00 2.113666373e+00 2.113666373e+00 2.14 -2.646652855e+00 -2.646652855e+00 3.575902303e-01 3.575902303e-01 -3.419546384e+00 -3.419546384e+00 1.366362712e+00 1.366362712e+00 2.16 -2.930564303e+00 -2.930564303e+00 -2.758252052e-01 -2.758252052e-01 -3.539793949e+00 -3.539793949e+00 6.734111583e-01 6.734111583e-01 2.18 -3.188034125e+00 -3.188034125e+00 -8.604125114e-01 -8.604125114e-01 -3.645051985e+00 -3.645051985e+00 3.165521995e-02 3.165521995e-02 2.20 -3.420733278e+00 -3.420733278e+00 -1.399084567e+00 -1.399084567e+00 -3.736268891e+00 -3.736268891e+00 -5.618939922e-01 -5.618939922e-01 2.22 -3.630240621e+00 -3.630240621e+00 -1.894596656e+00 -1.894596656e+00 -3.814338112e+00 -3.814338112e+00 -1.110066252e+00 -1.110066252e+00 2.24 -3.818047620e+00 -3.818047620e+00 -2.349554596e+00 -2.349554596e+00 -3.880100882e+00 -3.880100882e+00 -1.615540278e+00 -1.615540278e+00 2.26 -3.985558386e+00 -3.985558386e+00 -2.766422459e+00 -2.766422459e+00 -3.934348854e+00 -3.934348854e+00 -2.080851404e+00 -2.080851404e+00 2.28 -4.133548704e+00 -4.133548704e+00 -3.147529901e+00 -3.147529901e+00 -3.977826585e+00 -3.977826585e+00 -2.508398868e+00 -2.508398868e+00 2.30 -4.261314906e+00 -4.261314906e+00 -3.495079129e+00 -3.495079129e+00 -4.011233918e+00 -4.011233918e+00 -2.900452750e+00 -2.900452750e+00 2.32 -4.374503408e+00 -4.374503408e+00 -3.811151508e+00 -3.811151508e+00 -4.035228244e+00 -4.035228244e+00 -3.259160554e+00 -3.259160554e+00 2.34 -4.473583547e+00 -4.473583547e+00 -4.097713842e+00 -4.097713842e+00 -4.050426663e+00 -4.050426663e+00 -3.586553482e+00 -3.586553482e+00 2.36 -4.558333980e+00 -4.558333980e+00 -4.356624330e+00 -4.356624330e+00 -4.057408051e+00 -4.057408051e+00 -3.884552388e+00 -3.884552388e+00 2.38 -4.629748145e+00 -4.629748145e+00 -4.589638228e+00 -4.589638228e+00 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