# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2010--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Nb-C # implementation = 2010--Kim-H-K--Fe-Nb-C--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 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 2.640388856e+02 2.640388856e+02 nan nan 0.76 nan nan nan nan 2.487336576e+02 2.487336576e+02 nan nan 0.78 nan nan nan nan 2.342578706e+02 2.342578706e+02 nan nan 0.80 nan nan nan nan 2.205671508e+02 2.205671508e+02 nan nan 0.82 nan nan nan nan 2.076195646e+02 2.076195646e+02 nan nan 0.84 nan nan nan nan 1.953754757e+02 1.953754757e+02 nan nan 0.86 3.152536329e+02 3.152536329e+02 nan nan 1.837974109e+02 1.837974109e+02 nan nan 0.88 2.973076131e+02 2.973076131e+02 nan nan 1.728499357e+02 1.728499357e+02 nan nan 0.90 2.802963712e+02 2.802963712e+02 nan nan 1.624995363e+02 1.624995363e+02 nan nan 0.92 2.641736507e+02 2.641736507e+02 4.797002803e+02 4.797002803e+02 1.527145096e+02 1.527145096e+02 nan nan 0.94 2.488954105e+02 2.488954105e+02 4.525160202e+02 4.525160202e+02 1.434648606e+02 1.434648606e+02 4.615209413e+02 4.615209413e+02 0.96 2.344197212e+02 2.344197212e+02 4.267688654e+02 4.267688654e+02 1.347222051e+02 1.347222051e+02 4.357976180e+02 4.357976180e+02 0.98 2.207066657e+02 2.207066657e+02 4.023854283e+02 4.023854283e+02 1.264596790e+02 1.264596790e+02 4.114058582e+02 4.114058582e+02 1.00 2.077182442e+02 2.077182442e+02 3.792960023e+02 3.792960023e+02 1.186518530e+02 1.186518530e+02 3.882795115e+02 3.882795115e+02 1.02 1.954182848e+02 1.954182848e+02 3.574343780e+02 3.574343780e+02 1.112746526e+02 1.112746526e+02 3.663556255e+02 3.663556255e+02 1.04 1.837723569e+02 1.837723569e+02 3.367376698e+02 3.367376698e+02 1.043052822e+02 1.043052822e+02 3.455742951e+02 3.455742951e+02 1.06 1.727476894e+02 1.727476894e+02 3.171461504e+02 3.171461504e+02 9.772215527e+01 9.772215527e+01 3.258785170e+02 3.258785170e+02 1.08 1.623130924e+02 1.623130924e+02 2.986030938e+02 2.986030938e+02 9.150482676e+01 9.150482676e+01 3.072140527e+02 3.072140527e+02 1.10 1.524388833e+02 1.524388833e+02 2.810546261e+02 2.810546261e+02 8.563393108e+01 8.563393108e+01 2.895292970e+02 2.895292970e+02 1.12 1.430968150e+02 1.430968150e+02 2.644495834e+02 2.644495834e+02 8.009112287e+01 8.009112287e+01 2.727751524e+02 2.727751524e+02 1.14 1.342600086e+02 1.342600086e+02 2.487393772e+02 2.487393772e+02 7.485902155e+01 7.485902155e+01 2.569049104e+02 2.569049104e+02 1.16 1.259028887e+02 1.259028887e+02 2.338778659e+02 2.338778659e+02 6.992115900e+01 6.992115900e+01 2.418741374e+02 2.418741374e+02 1.18 1.180011218e+02 1.180011218e+02 2.198212331e+02 2.198212331e+02 6.526193031e+01 6.526193031e+01 2.276405662e+02 2.276405662e+02 1.20 1.105315580e+02 1.105315580e+02 2.065278720e+02 2.065278720e+02 6.086654734e+01 6.086654734e+01 2.141639930e+02 2.141639930e+02 1.22 1.034721741e+02 1.034721741e+02 1.939582749e+02 1.939582749e+02 5.672099492e+01 5.672099492e+01 2.014061785e+02 2.014061785e+02 1.24 9.680202143e+01 9.680202143e+01 1.820749291e+02 1.820749291e+02 5.281198962e+01 5.281198962e+01 1.893307543e+02 1.893307543e+02 1.26 9.050117388e+01 9.050117388e+01 1.708422169e+02 1.708422169e+02 4.912694073e+01 4.912694073e+01 1.779031334e+02 1.779031334e+02 1.28 8.455068010e+01 8.455068010e+01 1.602263215e+02 1.602263215e+02 4.565391356e+01 4.565391356e+01 1.670904248e+02 1.670904248e+02 1.30 7.893251695e+01 7.893251695e+01 1.501951373e+02 1.501951373e+02 4.238159473e+01 4.238159473e+01 1.568613525e+02 1.568613525e+02 1.32 7.362954548e+01 7.362954548e+01 1.407181839e+02 1.407181839e+02 3.929925939e+01 3.929925939e+01 1.471861776e+02 1.471861776e+02 1.34 6.862546885e+01 6.862546885e+01 1.317665257e+02 1.317665257e+02 3.639674031e+01 3.639674031e+01 1.380366251e+02 1.380366251e+02 1.36 6.390479229e+01 6.390479229e+01 1.233126943e+02 1.233126943e+02 3.366439860e+01 3.366439860e+01 1.293858131e+02 1.293858131e+02 1.38 5.945278487e+01 5.945278487e+01 1.153306153e+02 1.153306153e+02 3.109309614e+01 3.109309614e+01 1.212081862e+02 1.212081862e+02 1.40 5.525544307e+01 5.525544307e+01 1.077955388e+02 1.077955388e+02 2.867416942e+01 2.867416942e+01 1.134794513e+02 1.134794513e+02 1.42 5.129945605e+01 5.129945605e+01 1.006839732e+02 1.006839732e+02 2.639940486e+01 2.639940486e+01 1.061765170e+02 1.061765170e+02 1.44 4.757217257e+01 4.757217257e+01 9.397362190e+01 9.397362190e+01 2.426101545e+01 2.426101545e+01 9.927743557e+01 9.927743557e+01 1.46 4.406156939e+01 4.406156939e+01 8.764332397e+01 8.764332397e+01 2.225161867e+01 2.225161867e+01 9.276134789e+01 9.276134789e+01 1.48 4.075622122e+01 4.075622122e+01 8.167299708e+01 8.167299708e+01 2.036421558e+01 2.036421558e+01 8.660843065e+01 8.660843065e+01 1.50 3.764527207e+01 3.764527207e+01 7.604358354e+01 7.604358354e+01 1.859217101e+01 1.859217101e+01 8.079984638e+01 8.079984638e+01 1.52 3.471840784e+01 3.471840784e+01 7.073699895e+01 7.073699895e+01 1.692919487e+01 1.692919487e+01 7.531769568e+01 7.531769568e+01 1.54 3.196583036e+01 3.196583036e+01 6.573608346e+01 6.573608346e+01 1.536932438e+01 1.536932438e+01 7.014497178e+01 7.014497178e+01 1.56 2.937823249e+01 2.937823249e+01 6.102455535e+01 6.102455535e+01 1.390690729e+01 1.390690729e+01 6.526551722e+01 6.526551722e+01 1.58 2.694677450e+01 2.694677450e+01 5.658696705e+01 5.658696705e+01 1.253658597e+01 1.253658597e+01 6.066398264e+01 6.066398264e+01 1.60 2.466306150e+01 2.466306150e+01 5.240866319e+01 5.240866319e+01 1.125328233e+01 1.125328233e+01 5.632578743e+01 5.632578743e+01 1.62 2.251912194e+01 2.251912194e+01 4.847574088e+01 4.847574088e+01 1.005218354e+01 1.005218354e+01 5.223708241e+01 5.223708241e+01 1.64 2.050738714e+01 2.050738714e+01 4.477501185e+01 4.477501185e+01 8.928728502e+00 8.928728502e+00 4.838471411e+01 4.838471411e+01 1.66 1.862067176e+01 1.862067176e+01 4.129396655e+01 4.129396655e+01 7.878595007e+00 7.878595007e+00 4.475619090e+01 4.475619090e+01 1.68 1.685215521e+01 1.685215521e+01 3.802073998e+01 3.802073998e+01 6.897687573e+00 6.897687573e+00 4.133965063e+01 4.133965063e+01 1.70 1.519536393e+01 1.519536393e+01 3.494407928e+01 3.494407928e+01 5.982125910e+00 5.982125910e+00 3.812382992e+01 3.812382992e+01 1.72 1.364415449e+01 1.364415449e+01 3.205331286e+01 3.205331286e+01 5.128233986e+00 5.128233986e+00 3.509803481e+01 3.509803481e+01 1.74 1.219269749e+01 1.219269749e+01 2.933832111e+01 2.933832111e+01 4.332529652e+00 4.332529652e+00 3.225211287e+01 3.225211287e+01 1.76 1.083546229e+01 1.083546229e+01 2.678950858e+01 2.678950858e+01 3.591714797e+00 3.591714797e+00 2.957642669e+01 2.957642669e+01 1.78 9.567202326e+00 9.567202326e+00 2.439777749e+01 2.439777749e+01 2.902666017e+00 2.902666017e+00 2.706182851e+01 2.706182851e+01 1.80 8.382941254e+00 8.382941254e+00 2.215450265e+01 2.215450265e+01 2.262425756e+00 2.262425756e+00 2.469963622e+01 2.469963622e+01 1.82 7.277959680e+00 7.277959680e+00 2.005150752e+01 2.005150752e+01 1.668193904e+00 1.668193904e+00 2.248161041e+01 2.248161041e+01 1.84 6.247782538e+00 6.247782538e+00 1.808104152e+01 1.808104152e+01 1.117319816e+00 1.117319816e+00 2.039993253e+01 2.039993253e+01 1.86 5.288167067e+00 5.288167067e+00 1.623575852e+01 1.623575852e+01 6.072947496e-01 6.072947496e-01 1.844718418e+01 1.844718418e+01 1.88 4.395091359e+00 4.395091359e+00 1.450869629e+01 1.450869629e+01 1.357446757e-01 1.357446757e-01 1.661632729e+01 1.661632729e+01 1.90 3.564743454e+00 3.564743454e+00 1.289325709e+01 1.289325709e+01 -2.995765405e-01 -2.995765405e-01 1.490068533e+01 1.490068533e+01 1.92 2.793510952e+00 2.793510952e+00 1.138318912e+01 1.138318912e+01 -7.007936145e-01 -7.007936145e-01 1.329392542e+01 1.329392542e+01 1.94 2.077971125e+00 2.077971125e+00 9.972568993e+00 9.972568993e+00 -1.069915992e+00 -1.069915992e+00 1.179004122e+01 1.179004122e+01 1.96 1.414881497e+00 1.414881497e+00 8.655785027e+00 8.655785027e+00 -1.408843584e+00 -1.408843584e+00 1.038333681e+01 1.038333681e+01 1.98 8.011708789e-01 8.011708789e-01 7.427521386e+00 7.427521386e+00 -1.719367987e+00 -1.719367987e+00 9.068411173e+00 9.068411173e+00 2.00 2.339308284e-01 2.339308284e-01 6.282743014e+00 6.282743014e+00 -2.003191159e+00 -2.003191159e+00 7.840143552e+00 7.840143552e+00 2.02 -2.895924757e-01 -2.895924757e-01 5.216681326e+00 5.216681326e+00 -2.261922483e+00 -2.261922483e+00 6.693679462e+00 6.693679462e+00 2.04 -7.720059721e-01 -7.720059721e-01 4.224820608e+00 4.224820608e+00 -2.497071768e+00 -2.497071768e+00 5.624417398e+00 5.624417398e+00 2.06 -1.215777083e+00 -1.215777083e+00 3.302885104e+00 3.302885104e+00 -2.710069796e+00 -2.710069796e+00 4.627996185e+00 4.627996185e+00 2.08 -1.623240722e+00 -1.623240722e+00 2.446826745e+00 2.446826745e+00 -2.902267375e+00 -2.902267375e+00 3.700282940e+00 3.700282940e+00 2.10 -1.996605973e+00 -1.996605973e+00 1.652813499e+00 1.652813499e+00 -3.074939474e+00 -3.074939474e+00 2.837361625e+00 2.837361625e+00 2.12 -2.337962433e+00 -2.337962433e+00 9.172182961e-01 9.172182961e-01 -3.229289169e+00 -3.229289169e+00 2.035522159e+00 2.035522159e+00 2.14 -2.649286262e+00 -2.649286262e+00 2.366085181e-01 2.366085181e-01 -3.366451441e+00 -3.366451441e+00 1.291250055e+00 1.291250055e+00 2.16 -2.932445930e+00 -2.932445930e+00 -3.922639893e-01 -3.922639893e-01 -3.487496832e+00 -3.487496832e+00 6.012165671e-01 6.012165671e-01 2.18 -3.189207690e+00 -3.189207690e+00 -9.724724015e-01 -9.724724015e-01 -3.593434992e+00 -3.593434992e+00 -3.773067966e-02 -3.773067966e-02 2.20 -3.421240787e+00 -3.421240787e+00 -1.506923923e+00 -1.506923923e+00 -3.685218150e+00 -3.685218150e+00 -6.285766031e-01 -6.285766031e-01 2.22 -3.630122409e+00 -3.630122409e+00 -1.998368344e+00 -1.998368344e+00 -3.763744524e+00 -3.763744524e+00 -1.174147139e+00 -1.174147139e+00 2.24 -3.817342403e+00 -3.817342403e+00 -2.449406162e+00 -2.449406162e+00 -3.829861723e+00 -3.829861723e+00 -1.677117304e+00 -1.677117304e+00 2.26 -3.984307754e+00 -3.984307754e+00 -2.862496303e+00 -2.862496303e+00 -3.884370163e+00 -3.884370163e+00 -2.140018853e+00 -2.140018853e+00 2.28 -4.132346858e+00 -4.132346858e+00 -3.239963441e+00 -3.239963441e+00 -3.928026524e+00 -3.928026524e+00 -2.565247577e+00 -2.565247577e+00 2.30 -4.262713574e+00 -4.262713574e+00 -3.584004964e+00 -3.584004964e+00 -3.961547248e+00 -3.961547248e+00 -2.955070219e+00 -2.955070219e+00 2.32 -4.376591090e+00 -4.376591090e+00 -3.896697571e+00 -3.896697571e+00 -3.985612044e+00 -3.985612044e+00 -3.311631071e+00 -3.311631071e+00 2.34 -4.475095596e+00 -4.475095596e+00 -4.180003556e+00 -4.180003556e+00 -4.000867285e+00 -4.000867285e+00 -3.636958231e+00 -3.636958231e+00 2.36 -4.559279782e+00 -4.559279782e+00 -4.435776752e+00 -4.435776752e+00 -4.007936213e+00 -4.007936213e+00 -3.932969555e+00 -3.932969555e+00 2.38 -4.630136166e+00 -4.630136166e+00 -4.665768193e+00 -4.665768193e+00 -4.008223363e+00 -4.008223363e+00 -4.201478314e+00 -4.201478314e+00 2.40 -4.688600270e+00 -4.688600270e+00 -4.871631482e+00 -4.871631482e+00 -4.004886803e+00 -4.004886803e+00 -4.444198574e+00 -4.444198574e+00 2.42 -4.735553639e+00 -4.735553639e+00 -5.054927884e+00 -5.054927884e+00 -3.991973156e+00 -3.991973156e+00 -4.662750305e+00 -4.662750305e+00 2.44 -4.771826726e+00 -4.771826726e+00 -5.217131166e+00 -5.217131166e+00 -3.972664581e+00 -3.972664581e+00 -4.858664237e+00 -4.858664237e+00 2.46 -4.798201645e+00 -4.798201645e+00 -5.359632187e+00 -5.359632187e+00 -3.947511919e+00 -3.947511919e+00 -5.033386472e+00 -5.033386472e+00 2.48 -4.815414800e+00 -4.815414800e+00 -5.483743262e+00 -5.483743262e+00 -3.916904948e+00 -3.916904948e+00 -5.188282878e+00 -5.188282878e+00 2.50 -4.824159407e+00 -4.824159407e+00 -5.590702294e+00 -5.590702294e+00 -3.881207743e+00 -3.881207743e+00 -5.324643244e+00 -5.324643244e+00 2.52 -4.825087899e+00 -4.825087899e+00 -5.681676703e+00 -5.681676703e+00 -3.840760311e+00 -3.840760311e+00 -5.443685246e+00 -5.443685246e+00 2.54 -4.818814242e+00 -4.818814242e+00 -5.757767151e+00 -5.757767151e+00 -3.795880219e+00 -3.795880219e+00 -5.546558203e+00 -5.546558203e+00 2.56 -4.805916143e+00 -4.805916143e+00 -5.820011083e+00 -5.820011083e+00 -3.746864240e+00 -3.746864240e+00 -5.634346652e+00 -5.634346652e+00 2.58 -4.786937155e+00 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