# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Bonny-G-Terentyev-D-Pasianot-R-C-et-al--Fe-Ni-Cr # implementation = 2011--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr2 # composition = CrFe # 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 6.961982119e+03 6.961982119e+03 nan nan 0.80 nan nan nan nan 6.311276209e+03 6.311276209e+03 nan nan 0.82 nan nan nan nan 5.728255511e+03 5.728255511e+03 nan nan 0.84 nan nan nan nan 5.203767729e+03 5.203767729e+03 nan nan 0.86 nan nan nan nan 4.730437010e+03 4.730437010e+03 nan nan 0.88 nan nan nan nan 4.302512031e+03 4.302512031e+03 nan nan 0.90 6.681758713e+03 6.681758713e+03 nan nan 3.917842237e+03 3.917842237e+03 nan nan 0.92 6.122458069e+03 6.122458069e+03 nan nan 3.571827600e+03 3.571827600e+03 nan nan 0.94 5.614876264e+03 5.614876264e+03 nan nan 3.258357556e+03 3.258357556e+03 nan nan 0.96 5.152492783e+03 5.152492783e+03 nan nan 2.973942456e+03 2.973942456e+03 nan nan 0.98 4.730264949e+03 4.730264949e+03 nan nan 2.715771038e+03 2.715771038e+03 nan nan 1.00 4.343459051e+03 4.343459051e+03 6.098934397e+03 6.098934397e+03 2.480760661e+03 2.480760661e+03 6.520970952e+03 6.520970952e+03 1.02 3.989422944e+03 3.989422944e+03 5.627670672e+03 5.627670672e+03 2.266172048e+03 2.266172048e+03 6.022357005e+03 6.022357005e+03 1.04 3.667220185e+03 3.667220185e+03 5.195774933e+03 5.195774933e+03 2.070123113e+03 2.070123113e+03 5.564860102e+03 5.564860102e+03 1.06 3.373477124e+03 3.373477124e+03 4.799574916e+03 4.799574916e+03 1.891747633e+03 1.891747633e+03 5.144476129e+03 5.144476129e+03 1.08 3.104078970e+03 3.104078970e+03 4.435531648e+03 4.435531648e+03 1.729491583e+03 1.729491583e+03 4.758299843e+03 4.758299843e+03 1.10 2.856585276e+03 2.856585276e+03 4.100496798e+03 4.100496798e+03 1.581109809e+03 1.581109809e+03 4.403852489e+03 4.403852489e+03 1.12 2.629211035e+03 2.629211035e+03 3.792719200e+03 3.792719200e+03 1.444973559e+03 1.444973559e+03 4.077661723e+03 4.077661723e+03 1.14 2.420003093e+03 2.420003093e+03 3.509724289e+03 3.509724289e+03 1.319849787e+03 1.319849787e+03 3.776885586e+03 3.776885586e+03 1.16 2.227008225e+03 2.227008225e+03 3.248584628e+03 3.248584628e+03 1.204766046e+03 1.204766046e+03 3.499176711e+03 3.499176711e+03 1.18 2.048659207e+03 2.048659207e+03 3.007390969e+03 3.007390969e+03 1.099093993e+03 1.099093993e+03 3.242412598e+03 3.242412598e+03 1.20 1.883968645e+03 1.883968645e+03 2.784481767e+03 2.784481767e+03 1.002083607e+03 1.002083607e+03 3.004879958e+03 3.004879958e+03 1.22 1.732433976e+03 1.732433976e+03 2.577996031e+03 2.577996031e+03 9.126335868e+02 9.126335868e+02 2.784867234e+03 2.784867234e+03 1.24 1.593189126e+03 1.593189126e+03 2.386442387e+03 2.386442387e+03 8.298669224e+02 8.298669224e+02 2.580934603e+03 2.580934603e+03 1.26 1.464765311e+03 1.464765311e+03 2.208523193e+03 2.208523193e+03 7.531282738e+02 7.531282738e+02 2.391880127e+03 2.391880127e+03 1.28 1.345923629e+03 1.345923629e+03 2.043031836e+03 2.043031836e+03 6.818276155e+02 6.818276155e+02 2.216326992e+03 2.216326992e+03 1.30 1.235780906e+03 1.235780906e+03 1.888917737e+03 1.888917737e+03 6.154366308e+02 6.154366308e+02 2.053087821e+03 2.053087821e+03 1.32 1.133616285e+03 1.133616285e+03 1.745265080e+03 1.745265080e+03 5.535130539e+02 5.535130539e+02 1.901381813e+03 1.901381813e+03 1.34 1.038895464e+03 1.038895464e+03 1.611475946e+03 1.611475946e+03 4.958936461e+02 4.958936461e+02 1.760362676e+03 1.760362676e+03 1.36 9.511978504e+02 9.511978504e+02 1.487258549e+03 1.487258549e+03 4.427422082e+02 4.427422082e+02 1.628998252e+03 1.628998252e+03 1.38 8.700524802e+02 8.700524802e+02 1.372153545e+03 1.372153545e+03 3.940204245e+02 3.940204245e+02 1.506338125e+03 1.506338125e+03 1.40 7.947528651e+02 7.947528651e+02 1.265146359e+03 1.265146359e+03 3.490994171e+02 3.490994171e+02 1.391710087e+03 1.391710087e+03 1.42 7.246119948e+02 7.246119948e+02 1.165238115e+03 1.165238115e+03 3.073501420e+02 3.073501420e+02 1.284781747e+03 1.284781747e+03 1.44 6.591380073e+02 6.591380073e+02 1.071799456e+03 1.071799456e+03 2.684561400e+02 2.684561400e+02 1.185324567e+03 1.185324567e+03 1.46 5.979548923e+02 5.979548923e+02 9.844518906e+02 9.844518906e+02 2.322091406e+02 2.322091406e+02 1.092814361e+03 1.092814361e+03 1.48 5.407025275e+02 5.407025275e+02 9.030746295e+02 9.030746295e+02 1.983957231e+02 1.983957231e+02 1.006511401e+03 1.006511401e+03 1.50 4.870441543e+02 4.870441543e+02 8.276478757e+02 8.276478757e+02 1.668304415e+02 1.668304415e+02 9.257976879e+02 9.257976879e+02 1.52 4.367122206e+02 4.367122206e+02 7.577582782e+02 7.577582782e+02 1.373563795e+02 1.373563795e+02 8.502589038e+02 8.502589038e+02 1.54 3.895514312e+02 3.895514312e+02 6.927192610e+02 6.927192610e+02 1.099475634e+02 1.099475634e+02 7.796125408e+02 7.796125408e+02 1.56 3.456246529e+02 3.456246529e+02 6.319773867e+02 6.319773867e+02 8.608802558e+01 8.608802558e+01 7.136358784e+02 7.136358784e+02 1.58 3.050520088e+02 3.050520088e+02 5.751869549e+02 5.751869549e+02 6.745359640e+01 6.745359640e+01 6.520075202e+02 6.520075202e+02 1.60 2.675998255e+02 2.675998255e+02 5.221094911e+02 5.221094911e+02 5.290458473e+01 5.290458473e+01 5.943284444e+02 5.943284444e+02 1.62 2.327929512e+02 2.327929512e+02 4.724995807e+02 4.724995807e+02 4.152389477e+01 4.152389477e+01 5.402829090e+02 5.402829090e+02 1.64 2.002821109e+02 2.002821109e+02 4.261028002e+02 4.261028002e+02 3.260341907e+01 3.260341907e+01 4.897037864e+02 4.897037864e+02 1.66 1.698865721e+02 1.698865721e+02 3.827480541e+02 3.827480541e+02 2.560794230e+01 2.560794230e+01 4.424770179e+02 4.424770179e+02 1.68 1.414475799e+02 1.414475799e+02 3.422771759e+02 3.422771759e+02 2.010986328e+01 2.010986328e+01 3.984145380e+02 3.984145380e+02 1.70 1.148355430e+02 1.148355430e+02 3.044623876e+02 3.044623876e+02 1.576152252e+01 1.576152252e+01 3.572381495e+02 3.572381495e+02 1.72 9.026128007e+01 9.026128007e+01 2.690505296e+02 2.690505296e+02 1.229736935e+01 1.229736935e+01 3.186719570e+02 3.186719570e+02 1.74 7.011780747e+01 7.011780747e+01 2.358248569e+02 2.358248569e+02 9.522675596e+00 9.522675596e+00 2.825071173e+02 2.825071173e+02 1.76 5.431591194e+01 5.431591194e+01 2.046175976e+02 2.046175976e+02 7.293169296e+00 7.293169296e+00 2.485905155e+02 2.485905155e+02 1.78 4.190676100e+01 4.190676100e+01 1.752900350e+02 1.752900350e+02 5.497738369e+00 5.497738369e+00 2.167740670e+02 2.167740670e+02 1.80 3.216262680e+01 3.216262680e+01 1.477251459e+02 1.477251459e+02 4.050405535e+00 4.050405535e+00 1.869034990e+02 1.869034990e+02 1.82 2.452194692e+01 2.452194692e+01 1.218292325e+02 1.218292325e+02 2.884290914e+00 2.884290914e+00 1.588484241e+02 1.588484241e+02 1.84 1.853550631e+01 1.853550631e+01 9.752574315e+01 9.752574315e+01 1.946476377e+00 1.946476377e+00 1.325074763e+02 1.325074763e+02 1.86 1.384490970e+01 1.384490970e+01 7.599290913e+01 7.599290913e+01 1.193371068e+00 1.193371068e+00 1.077869057e+02 1.077869057e+02 1.88 1.017430331e+01 1.017430331e+01 5.893117490e+01 5.893117490e+01 5.898270023e-01 5.898270023e-01 8.492488191e+01 8.492488191e+01 1.90 7.309958042e+00 7.309958042e+00 4.549793785e+01 4.549793785e+01 1.075279884e-01 1.075279884e-01 6.627586412e+01 6.627586412e+01 1.92 5.079466718e+00 5.079466718e+00 3.496360033e+01 3.496360033e+01 -2.770967543e-01 -2.770967543e-01 5.160481119e+01 5.160481119e+01 1.94 3.339975582e+00 3.339975582e+00 2.671768124e+01 2.671768124e+01 -5.842679208e-01 -5.842679208e-01 4.006512407e+01 4.006512407e+01 1.96 1.976547133e+00 1.976547133e+00 2.025163443e+01 2.025163443e+01 -8.310934638e-01 -8.310934638e-01 3.096387270e+01 3.096387270e+01 1.98 9.006110191e-01 9.006110191e-01 1.516486342e+01 1.516486342e+01 -1.032583200e+00 -1.032583200e+00 2.375930080e+01 2.375930080e+01 2.00 4.383161839e-02 4.383161839e-02 1.115278306e+01 1.115278306e+01 -1.202112978e+00 -1.202112978e+00 1.803899516e+01 1.803899516e+01 2.02 -6.456418400e-01 -6.456418400e-01 7.982041178e+00 7.982041178e+00 -1.350428109e+00 -1.350428109e+00 1.348549190e+01 1.348549190e+01 2.04 -1.203260132e+00 -1.203260132e+00 5.473480425e+00 5.473480425e+00 -1.483247194e+00 -1.483247194e+00 9.855801804e+00 9.855801804e+00 2.06 -1.655321214e+00 -1.655321214e+00 3.485793315e+00 3.485793315e+00 -1.604461259e+00 -1.604461259e+00 6.961566168e+00 6.961566168e+00 2.08 -2.022181223e+00 -2.022181223e+00 1.907379156e+00 1.907379156e+00 -1.717049728e+00 -1.717049728e+00 4.655492775e+00 4.655492775e+00 2.10 -2.319456250e+00 -2.319456250e+00 6.506443242e-01 6.506443242e-01 -1.823097839e+00 -1.823097839e+00 2.820078871e+00 2.820078871e+00 2.12 -2.558768559e+00 -2.558768559e+00 -3.518069712e-01 -3.518069712e-01 -1.923212865e+00 -1.923212865e+00 1.360807164e+00 1.360807164e+00 2.14 -2.749837232e+00 -2.749837232e+00 -1.152331960e+00 -1.152331960e+00 -2.017338049e+00 -2.017338049e+00 2.029387363e-01 2.029387363e-01 2.16 -2.900797200e+00 -2.900797200e+00 -1.791540208e+00 -1.791540208e+00 -2.104908192e+00 -2.104908192e+00 -7.122858135e-01 -7.122858135e-01 2.18 -3.018294133e+00 -3.018294133e+00 -2.301773198e+00 -2.301773198e+00 -2.185108204e+00 -2.185108204e+00 -1.431905696e+00 -1.431905696e+00 2.20 -3.107859496e+00 -3.107859496e+00 -2.708432798e+00 -2.708432798e+00 -2.256956684e+00 -2.256956684e+00 -1.994690398e+00 -1.994690398e+00 2.22 -3.174406220e+00 -3.174406220e+00 -3.030813530e+00 -3.030813530e+00 -2.319330714e+00 -2.319330714e+00 -2.433373041e+00 -2.433373041e+00 2.24 -3.222372250e+00 -3.222372250e+00 -3.283509682e+00 -3.283509682e+00 -2.371023979e+00 -2.371023979e+00 -2.775987470e+00 -2.775987470e+00 2.26 -3.255454847e+00 -3.255454847e+00 -3.477869818e+00 -3.477869818e+00 -2.411047339e+00 -2.411047339e+00 -3.045901721e+00 -3.045901721e+00 2.28 -3.276826774e+00 -3.276826774e+00 -3.623358355e+00 -3.623358355e+00 -2.439116167e+00 -2.439116167e+00 -3.260801891e+00 -3.260801891e+00 2.30 -3.289357389e+00 -3.289357389e+00 -3.728954089e+00 -3.728954089e+00 -2.456406632e+00 -2.456406632e+00 -3.432993234e+00 -3.432993234e+00 2.32 -3.295448540e+00 -3.295448540e+00 -3.804251467e+00 -3.804251467e+00 -2.466047315e+00 -2.466047315e+00 -3.571304737e+00 -3.571304737e+00 2.34 -3.297169294e+00 -3.297169294e+00 -3.859504463e+00 -3.859504463e+00 -2.472657904e+00 -2.472657904e+00 -3.682676013e+00 -3.682676013e+00 2.36 -3.296369553e+00 -3.296369553e+00 -3.903317048e+00 -3.903317048e+00 -2.480145355e+00 -2.480145355e+00 -3.772673291e+00 -3.772673291e+00 2.38 -3.294170313e+00 -3.294170313e+00 -3.939987730e+00 -3.939987730e+00 -2.489448929e+00 -2.489448929e+00 -3.845296477e+00 -3.845296477e+00 2.40 -3.291238416e+00 -3.291238416e+00 -3.969837644e+00 -3.969837644e+00 -2.498740776e+00 -2.498740776e+00 -3.903253097e+00 -3.903253097e+00 2.42 -3.287981744e+00 -3.287981744e+00 -3.991785375e+00 -3.991785375e+00 -2.505439685e+00 -2.505439685e+00 -3.948570091e+00 -3.948570091e+00 2.44 -3.284046069e+00 -3.284046069e+00 -4.005224815e+00 -4.005224815e+00 -2.507822844e+00 -2.507822844e+00 -3.982620414e+00 -3.982620414e+00 2.46 -3.278789995e+00 -3.278789995e+00 -4.010322692e+00 -4.010322692e+00 -2.505387094e+00 -2.505387094e+00 -4.006206970e+00 -4.006206970e+00 2.48 -3.271558388e+00 -3.271558388e+00 -4.007732855e+00 -4.007732855e+00 -2.498381488e+00 -2.498381488e+00 -4.019826535e+00 -4.019826535e+00 2.50 -3.261670947e+00 -3.261670947e+00 -3.998080510e+00 -3.998080510e+00 -2.487139366e+00 -2.487139366e+00 -4.023854529e+00 -4.023854529e+00 2.52 -3.248404839e+00 -3.248404839e+00 -3.981912822e+00 -3.981912822e+00 -2.471997769e+00 -2.471997769e+00 -4.018852878e+00 -4.018852878e+00 2.54 -3.230985664e+00 -3.230985664e+00 -3.959725506e+00 -3.959725506e+00 -2.453299092e+00 -2.453299092e+00 -4.005433179e+00 -4.005433179e+00 2.56 -3.208611642e+00 -3.208611642e+00 -3.931974845e+00 -3.931974845e+00 -2.431390363e+00 -2.431390363e+00 -3.984471582e+00 -3.984471582e+00 2.58 -3.180547996e+00 -3.180547996e+00 -3.898991193e+00 -3.898991193e+00 -2.406622556e+00 -2.406622556e+00 -3.957198625e+00 -3.957198625e+00 2.60 -3.146161907e+00 -3.146161907e+00 -3.861071509e+00 -3.861071509e+00 -2.379349920e+00 -2.379349920e+00 -3.925147715e+00 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