# 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--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 6.841411826e+03 6.841411826e+03 nan nan 0.80 nan nan nan nan 6.197351162e+03 6.197351162e+03 nan nan 0.82 nan nan nan nan 5.620481788e+03 5.620481788e+03 nan nan 0.84 nan nan nan nan 5.101647339e+03 5.101647339e+03 nan nan 0.86 nan nan nan nan 4.633445543e+03 4.633445543e+03 nan nan 0.88 nan nan nan nan 4.210265287e+03 4.210265287e+03 nan nan 0.90 6.575420757e+03 6.575420757e+03 nan nan 3.829944059e+03 3.829944059e+03 nan nan 0.92 6.021186958e+03 6.021186958e+03 nan nan 3.487848997e+03 3.487848997e+03 nan nan 0.94 5.518315105e+03 5.518315105e+03 nan nan 3.178025864e+03 3.178025864e+03 nan nan 0.96 5.060420897e+03 5.060420897e+03 nan nan 2.897055894e+03 2.897055894e+03 nan nan 0.98 4.642389762e+03 4.642389762e+03 nan nan 2.642079441e+03 2.642079441e+03 nan nan 1.00 4.259498462e+03 4.259498462e+03 6.006969130e+03 6.006969130e+03 2.410017022e+03 2.410017022e+03 6.433190123e+03 6.433190123e+03 1.02 3.909095980e+03 3.909095980e+03 5.540029154e+03 5.540029154e+03 2.198182028e+03 2.198182028e+03 5.938583468e+03 5.938583468e+03 1.04 3.590242299e+03 3.590242299e+03 5.112223264e+03 5.112223264e+03 2.004720148e+03 2.004720148e+03 5.484841442e+03 5.484841442e+03 1.06 3.299612958e+03 3.299612958e+03 4.719788934e+03 4.719788934e+03 1.828737506e+03 1.828737506e+03 5.068001022e+03 5.068001022e+03 1.08 3.033166210e+03 3.033166210e+03 4.359155123e+03 4.359155123e+03 1.668683066e+03 1.668683066e+03 4.685123829e+03 4.685123829e+03 1.10 2.788446882e+03 2.788446882e+03 4.027152474e+03 4.027152474e+03 1.522322033e+03 1.522322033e+03 4.333729047e+03 4.333729047e+03 1.12 2.563629956e+03 2.563629956e+03 3.722120750e+03 3.722120750e+03 1.388079423e+03 1.388079423e+03 4.010386087e+03 4.010386087e+03 1.14 2.356788779e+03 2.356788779e+03 3.441761098e+03 3.441761098e+03 1.264799556e+03 1.264799556e+03 3.712280987e+03 3.712280987e+03 1.16 2.166032066e+03 2.166032066e+03 3.183159481e+03 3.183159481e+03 1.151502353e+03 1.151502353e+03 3.437091353e+03 3.437091353e+03 1.18 1.989830684e+03 1.989830684e+03 2.944340129e+03 2.944340129e+03 1.047520494e+03 1.047520494e+03 3.182698112e+03 3.182698112e+03 1.20 1.827152039e+03 1.827152039e+03 2.723644516e+03 2.723644516e+03 9.521017399e+02 9.521017399e+02 2.947354845e+03 2.947354845e+03 1.22 1.677463288e+03 1.677463288e+03 2.519221791e+03 2.519221791e+03 8.641477704e+02 8.641477704e+02 2.729338653e+03 2.729338653e+03 1.24 1.539896609e+03 1.539896609e+03 2.329565900e+03 2.329565900e+03 7.827738865e+02 7.827738865e+02 2.527252574e+03 2.527252574e+03 1.26 1.413003391e+03 1.413003391e+03 2.153386946e+03 2.153386946e+03 7.073284927e+02 7.073284927e+02 2.339950822e+03 2.339950822e+03 1.28 1.295607331e+03 1.295607331e+03 1.989549048e+03 1.989549048e+03 6.372582935e+02 6.372582935e+02 2.166071390e+03 2.166071390e+03 1.30 1.186881462e+03 1.186881462e+03 1.837060336e+03 1.837060336e+03 5.720640352e+02 5.720640352e+02 2.004429155e+03 2.004429155e+03 1.32 1.086080308e+03 1.086080308e+03 1.694988037e+03 1.694988037e+03 5.112936043e+02 5.112936043e+02 1.854242051e+03 1.854242051e+03 1.34 9.926324284e+02 9.926324284e+02 1.562704488e+03 1.562704488e+03 4.547685178e+02 4.547685178e+02 1.714662669e+03 1.714662669e+03 1.36 9.061253512e+02 9.061253512e+02 1.439932757e+03 1.439932757e+03 4.026606628e+02 4.026606628e+02 1.584647369e+03 1.584647369e+03 1.38 8.261031547e+02 8.261031547e+02 1.326234790e+03 1.326234790e+03 3.549418484e+02 3.549418484e+02 1.463239950e+03 1.463239950e+03 1.40 7.518695473e+02 7.518695473e+02 1.220598230e+03 1.220598230e+03 3.109855320e+02 3.109855320e+02 1.349780514e+03 1.349780514e+03 1.42 6.827461853e+02 6.827461853e+02 1.122009186e+03 1.122009186e+03 2.701569945e+02 2.701569945e+02 1.243952396e+03 1.243952396e+03 1.44 6.182463283e+02 6.182463283e+02 1.029813985e+03 1.029813985e+03 2.321303365e+02 2.321303365e+02 1.145523436e+03 1.145523436e+03 1.46 5.580011834e+02 5.580011834e+02 9.436158466e+02 9.436158466e+02 1.966920222e+02 1.966920222e+02 1.053967739e+03 1.053967739e+03 1.48 5.016572161e+02 5.016572161e+02 8.632823236e+02 8.632823236e+02 1.636253116e+02 1.636253116e+02 9.685684329e+02 9.685684329e+02 1.50 4.488805455e+02 4.488805455e+02 7.887936531e+02 7.887936531e+02 1.327476575e+02 1.327476575e+02 8.887226826e+02 8.887226826e+02 1.52 3.994041849e+02 3.994041849e+02 7.197602378e+02 7.197602378e+02 1.042771718e+02 1.042771718e+02 8.140133554e+02 8.140133554e+02 1.54 3.530755990e+02 3.530755990e+02 6.555305857e+02 6.555305857e+02 8.137152038e+01 8.137152038e+01 7.441581348e+02 7.441581348e+02 1.56 3.099589829e+02 3.099589829e+02 5.955591075e+02 5.955591075e+02 6.358980687e+01 6.358980687e+01 6.789354246e+02 6.789354246e+02 1.58 2.701682339e+02 2.701682339e+02 5.394877175e+02 5.394877175e+02 4.973483350e+01 4.973483350e+01 6.180242031e+02 6.180242031e+02 1.60 2.334625516e+02 2.334625516e+02 4.870686652e+02 4.870686652e+02 3.891206801e+01 3.891206801e+01 5.610264786e+02 5.610264786e+02 1.62 1.993590372e+02 1.993590372e+02 4.380628427e+02 4.380628427e+02 3.043702645e+01 3.043702645e+01 5.076237583e+02 5.076237583e+02 1.64 1.674976568e+02 1.674976568e+02 3.922322275e+02 3.922322275e+02 2.378489061e+01 2.378489061e+01 4.576449417e+02 4.576449417e+02 1.66 1.376893324e+02 1.376893324e+02 3.494188710e+02 3.494188710e+02 1.855829800e+01 1.855829800e+01 4.109781556e+02 4.109781556e+02 1.68 1.097777046e+02 1.097777046e+02 3.094718466e+02 3.094718466e+02 1.443920073e+01 1.443920073e+01 3.674416343e+02 3.674416343e+02 1.70 8.502119099e+01 8.502119099e+01 2.721661836e+02 2.721661836e+02 1.117019806e+01 1.117019806e+01 3.267584132e+02 3.267584132e+02 1.72 6.562238327e+01 6.562238327e+01 2.372498683e+02 2.372498683e+02 8.555625228e+00 8.555625228e+00 2.886498658e+02 2.886498658e+02 1.74 5.048224390e+01 5.048224390e+01 2.045070729e+02 2.045070729e+02 6.451754438e+00 6.451754438e+00 2.529068148e+02 2.529068148e+02 1.76 3.864167709e+01 3.864167709e+01 1.737712103e+02 1.737712103e+02 4.751990293e+00 4.751990293e+00 2.193820148e+02 2.193820148e+02 1.78 2.936353667e+01 2.936353667e+01 1.449064686e+02 1.449064686e+02 3.375874688e+00 3.375874688e+00 1.879372666e+02 1.879372666e+02 1.80 2.209145393e+01 2.209145393e+01 1.177969520e+02 1.177969520e+02 2.261623241e+00 2.261623241e+00 1.584248400e+02 1.584248400e+02 1.82 1.640109306e+01 1.640109306e+01 9.247273588e+01 9.247273588e+01 1.360279414e+00 1.360279414e+00 1.307147277e+02 1.307147277e+02 1.84 1.195603908e+01 1.195603908e+01 7.147728504e+01 7.147728504e+01 6.318081542e-01 6.318081542e-01 1.047042524e+02 1.047042524e+02 1.86 8.490033818e+00 8.490033818e+00 5.496919152e+01 5.496919152e+01 4.402509552e-02 4.402509552e-02 8.138625054e+01 8.138625054e+01 1.88 5.796925642e+00 5.796925642e+00 4.200802488e+01 4.200802488e+01 -4.289590624e-01 -4.289590624e-01 6.293687424e+01 6.293687424e+01 1.90 3.713682691e+00 3.713682691e+00 3.186841768e+01 3.186841768e+01 -8.090012599e-01 -8.090012599e-01 4.846524533e+01 4.846524533e+01 1.92 2.107840382e+00 2.107840382e+00 2.397050485e+01 2.397050485e+01 -1.115164968e+00 -1.115164968e+00 3.714021524e+01 3.714021524e+01 1.94 8.699778466e-01 8.699778466e-01 1.783035686e+01 1.783035686e+01 -1.364381833e+00 -1.364381833e+00 2.828425683e+01 2.828425683e+01 1.96 -8.765144168e-02 -8.765144168e-02 1.304750390e+01 1.304750390e+01 -1.570889225e+00 -1.570889225e+00 2.134511099e+01 2.134511099e+01 1.98 -8.331124790e-01 -8.331124790e-01 9.307696600e+00 9.307696600e+00 -1.747213654e+00 -1.747213654e+00 1.589170598e+01 1.589170598e+01 2.00 -1.419748763e+00 -1.419748763e+00 6.371598128e+00 6.371598128e+00 -1.904444789e+00 -1.904444789e+00 1.159518495e+01 1.159518495e+01 2.02 -1.889068806e+00 -1.889068806e+00 4.057533327e+00 4.057533327e+00 -2.049964408e+00 -2.049964408e+00 8.202122475e+00 8.202122475e+00 2.04 -2.268269734e+00 -2.268269734e+00 2.228785421e+00 2.228785421e+00 -2.186230210e+00 -2.186230210e+00 5.519734028e+00 5.519734028e+00 2.06 -2.576247190e+00 -2.576247190e+00 7.793807252e-01 7.793807252e-01 -2.314260737e+00 -2.314260737e+00 3.398782663e+00 3.398782663e+00 2.08 -2.827531039e+00 -2.827531039e+00 -3.733026574e-01 -3.733026574e-01 -2.434728726e+00 -2.434728726e+00 1.722397095e+00 1.722397095e+00 2.10 -3.033340186e+00 -3.033340186e+00 -1.293169519e+00 -1.293169519e+00 -2.547891607e+00 -2.547891607e+00 3.975129514e-01 3.975129514e-01 2.12 -3.202338382e+00 -3.202338382e+00 -2.028119472e+00 -2.028119472e+00 -2.652959812e+00 -2.652959812e+00 -6.500555213e-01 -6.500555213e-01 2.14 -3.341184980e+00 -3.341184980e+00 -2.614235119e+00 -2.614235119e+00 -2.748712122e+00 -2.748712122e+00 -1.478732142e+00 -1.478732142e+00 2.16 -3.455034035e+00 -3.455034035e+00 -3.078891415e+00 -3.078891415e+00 -2.833816384e+00 -2.833816384e+00 -2.133665423e+00 -2.133665423e+00 2.18 -3.548308447e+00 -3.548308447e+00 -3.443649123e+00 -3.443649123e+00 -2.906959156e+00 -2.906959156e+00 -2.649601896e+00 -2.649601896e+00 2.20 -3.624904669e+00 -3.624904669e+00 -3.726870778e+00 -3.726870778e+00 -2.967575139e+00 -2.967575139e+00 -3.055033741e+00 -3.055033741e+00 2.22 -3.687783280e+00 -3.687783280e+00 -3.943246392e+00 -3.943246392e+00 -3.015360497e+00 -3.015360497e+00 -3.373991344e+00 -3.373991344e+00 2.24 -3.739147672e+00 -3.739147672e+00 -4.104059957e+00 -4.104059957e+00 -3.049958049e+00 -3.049958049e+00 -3.626886552e+00 -3.626886552e+00 2.26 -3.780396431e+00 -3.780396431e+00 -4.218197528e+00 -4.218197528e+00 -3.071111194e+00 -3.071111194e+00 -3.829995523e+00 -3.829995523e+00 2.28 -3.812577378e+00 -3.812577378e+00 -4.293208241e+00 -4.293208241e+00 -3.079075549e+00 -3.079075549e+00 -3.994494467e+00 -3.994494467e+00 2.30 -3.836822342e+00 -3.836822342e+00 -4.336773281e+00 -4.336773281e+00 -3.075603220e+00 -3.075603220e+00 -4.127264470e+00 -4.127264470e+00 2.32 -3.854089269e+00 -3.854089269e+00 -4.357582020e+00 -4.357582020e+00 -3.064444852e+00 -3.064444852e+00 -4.233032531e+00 -4.233032531e+00 2.34 -3.865153927e+00 -3.865153927e+00 -4.364918894e+00 -4.364918894e+00 -3.050724915e+00 -3.050724915e+00 -4.315491814e+00 -4.315491814e+00 2.36 -3.870744599e+00 -3.870744599e+00 -4.366644093e+00 -4.366644093e+00 -3.038906340e+00 -3.038906340e+00 -4.378014238e+00 -4.378014238e+00 2.38 -3.871405377e+00 -3.871405377e+00 -4.366578457e+00 -4.366578457e+00 -3.030365878e+00 -3.030365878e+00 -4.423972689e+00 -4.423972689e+00 2.40 -3.867257376e+00 -3.867257376e+00 -4.364383339e+00 -4.364383339e+00 -3.023273583e+00 -3.023273583e+00 -4.455637863e+00 -4.455637863e+00 2.42 -3.858564887e+00 -3.858564887e+00 -4.358487882e+00 -4.358487882e+00 -3.014944768e+00 -3.014944768e+00 -4.474790162e+00 -4.474790162e+00 2.44 -3.845423996e+00 -3.845423996e+00 -4.348007991e+00 -4.348007991e+00 -3.003565359e+00 -3.003565359e+00 -4.482856419e+00 -4.482856419e+00 2.46 -3.827715336e+00 -3.827715336e+00 -4.332987700e+00 -4.332987700e+00 -2.988578823e+00 -2.988578823e+00 -4.480938939e+00 -4.480938939e+00 2.48 -3.805329816e+00 -3.805329816e+00 -4.314010446e+00 -4.314010446e+00 -2.970201851e+00 -2.970201851e+00 -4.469953182e+00 -4.469953182e+00 2.50 -3.778153429e+00 -3.778153429e+00 -4.291399559e+00 -4.291399559e+00 -2.948739381e+00 -2.948739381e+00 -4.450670143e+00 -4.450670143e+00 2.52 -3.746027162e+00 -3.746027162e+00 -4.265329365e+00 -4.265329365e+00 -2.924500899e+00 -2.924500899e+00 -4.423778649e+00 -4.423778649e+00 2.54 -3.708706083e+00 -3.708706083e+00 -4.235965680e+00 -4.235965680e+00 -2.897801777e+00 -2.897801777e+00 -4.389990239e+00 -4.389990239e+00 2.56 -3.665890029e+00 -3.665890029e+00 -4.203476425e+00 -4.203476425e+00 -2.868962331e+00 -2.868962331e+00 -4.350279020e+00 -4.350279020e+00 2.58 -3.617245431e+00 -3.617245431e+00 -4.168038514e+00 -4.168038514e+00 -2.838306951e+00 -2.838306951e+00 -4.305924172e+00 -4.305924172e+00 2.60 -3.562465126e+00 -3.562465126e+00 -4.129836326e+00 -4.129836326e+00 -2.806157421e+00 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