# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2010--Kim-H-K-Jung-W-S-Lee-B-J--Nb-C # implementation = 2010--Kim-H-K--Nb-C--LAMMPS--ipr1 # composition = CNb # 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 1.971140072e+02 1.971140072e+02 nan nan 0.76 nan nan nan nan 1.856731219e+02 1.856731219e+02 nan nan 0.78 nan nan nan nan 1.747275576e+02 1.747275576e+02 nan nan 0.80 nan nan nan nan 1.642660420e+02 1.642660420e+02 nan nan 0.82 nan nan nan nan 1.542765918e+02 1.542765918e+02 nan nan 0.84 nan nan nan nan 1.447466463e+02 1.447466463e+02 nan nan 0.86 4.954828831e+02 4.954828831e+02 nan nan 1.356631871e+02 1.356631871e+02 nan nan 0.88 4.635152697e+02 4.635152697e+02 nan nan 1.270128464e+02 1.270128464e+02 nan nan 0.90 4.334248074e+02 4.334248074e+02 nan nan 1.187820044e+02 1.187820044e+02 nan nan 0.92 4.051071322e+02 4.051071322e+02 6.772878101e+02 6.772878101e+02 1.109568755e+02 1.109568755e+02 nan nan 0.94 3.784634787e+02 3.784634787e+02 6.332732941e+02 6.332732941e+02 1.035235863e+02 1.035235863e+02 6.590641439e+02 6.590641439e+02 0.96 3.534003873e+02 3.534003873e+02 5.919712873e+02 5.919712873e+02 9.646824361e+01 9.646824361e+01 6.171893257e+02 6.171893257e+02 0.98 3.298294260e+02 3.298294260e+02 5.532184546e+02 5.532184546e+02 8.977699593e+01 8.977699593e+01 5.778097544e+02 5.778097544e+02 1.00 3.076669274e+02 3.076669274e+02 5.168611211e+02 5.168611211e+02 8.343608647e+01 8.343608647e+01 5.407826764e+02 5.407826764e+02 1.02 2.868337382e+02 2.868337382e+02 4.827547168e+02 4.827547168e+02 7.743190019e+01 7.743190019e+01 5.059731775e+02 5.059731775e+02 1.04 2.672549824e+02 2.672549824e+02 4.507632520e+02 4.507632520e+02 7.175100446e+01 7.175100446e+01 4.732537757e+02 4.732537757e+02 1.06 2.488598364e+02 2.488598364e+02 4.207588216e+02 4.207588216e+02 6.638018425e+01 6.638018425e+01 4.425040329e+02 4.425040329e+02 1.08 2.315813154e+02 2.315813154e+02 3.926211368e+02 3.926211368e+02 6.130647224e+01 6.130647224e+01 4.136101864e+02 4.136101864e+02 1.10 2.153560714e+02 2.153560714e+02 3.662370827e+02 3.662370827e+02 5.651717429e+01 5.651717429e+01 3.864647973e+02 3.864647973e+02 1.12 2.001242010e+02 2.001242010e+02 3.415003007e+02 3.415003007e+02 5.199989079e+01 5.199989079e+01 3.609664176e+02 3.609664176e+02 1.14 1.858290638e+02 1.858290638e+02 3.183107932e+02 3.183107932e+02 4.774253416e+01 4.774253416e+01 3.370192718e+02 3.370192718e+02 1.16 1.724171095e+02 1.724171095e+02 2.965745520e+02 2.965745520e+02 4.373334299e+01 4.373334299e+01 3.145329557e+02 3.145329557e+02 1.18 1.598377147e+02 1.598377147e+02 2.762032059e+02 2.762032059e+02 3.996089311e+01 3.996089311e+01 2.934221493e+02 2.934221493e+02 1.20 1.480430272e+02 1.480430272e+02 2.571136890e+02 2.571136890e+02 3.641410584e+01 3.641410584e+01 2.736063440e+02 2.736063440e+02 1.22 1.369878194e+02 1.369878194e+02 2.392279277e+02 2.392279277e+02 3.308225381e+01 3.308225381e+01 2.550095838e+02 2.550095838e+02 1.24 1.266293487e+02 1.266293487e+02 2.224725453e+02 2.224725453e+02 2.995496462e+01 2.995496462e+01 2.375602187e+02 2.375602187e+02 1.26 1.169272250e+02 1.169272250e+02 2.067785833e+02 2.067785833e+02 2.702222245e+01 2.702222245e+01 2.211906715e+02 2.211906715e+02 1.28 1.078432859e+02 1.078432859e+02 1.920812388e+02 1.920812388e+02 2.427436805e+01 2.427436805e+01 2.058372156e+02 2.058372156e+02 1.30 9.934147738e+01 9.934147738e+01 1.783196173e+02 1.783196173e+02 2.170209711e+01 2.170209711e+01 1.914397642e+02 1.914397642e+02 1.32 9.138774133e+01 9.138774133e+01 1.654364989e+02 1.654364989e+02 1.929645734e+01 1.929645734e+01 1.779416708e+02 1.779416708e+02 1.34 8.394990892e+01 8.394990892e+01 1.533781190e+02 1.533781190e+02 1.704884443e+01 1.704884443e+01 1.652895395e+02 1.652895395e+02 1.36 7.699759928e+01 7.699759928e+01 1.420939612e+02 1.420939612e+02 1.495099693e+01 1.495099693e+01 1.534330451e+02 1.534330451e+02 1.38 7.050212365e+01 7.050212365e+01 1.315365623e+02 1.315365623e+02 1.299499034e+01 1.299499034e+01 1.423247628e+02 1.423247628e+02 1.40 6.443639448e+01 6.443639448e+01 1.216613293e+02 1.216613293e+02 1.117323041e+01 1.117323041e+01 1.319200065e+02 1.319200065e+02 1.42 5.877483932e+01 5.877483932e+01 1.124263663e+02 1.124263663e+02 9.478445912e+00 9.478445912e+00 1.221766763e+02 1.221766763e+02 1.44 5.349331921e+01 5.349331921e+01 1.037923123e+02 1.037923123e+02 7.903680801e+00 7.903680801e+00 1.130551127e+02 1.130551127e+02 1.46 4.856905134e+01 4.856905134e+01 9.572218810e+01 9.572218810e+01 6.442286063e+00 6.442286063e+00 1.045179602e+02 1.045179602e+02 1.48 4.398053578e+01 4.398053578e+01 8.818125319e+01 8.818125319e+01 5.087911190e+00 5.087911190e+00 9.653003709e+01 9.653003709e+01 1.50 3.970748608e+01 3.970748608e+01 8.113686998e+01 8.113686998e+01 3.834495419e+00 3.834495419e+00 8.905821232e+01 8.905821232e+01 1.52 3.573076351e+01 3.573076351e+01 7.455837702e+01 7.455837702e+01 2.676258795e+00 2.676258795e+00 8.207128957e+01 8.207128957e+01 1.54 3.203231472e+01 3.203231472e+01 6.841696949e+01 6.841696949e+01 1.607693121e+00 1.607693121e+00 7.553989714e+01 7.553989714e+01 1.56 2.859511281e+01 2.859511281e+01 6.268558695e+01 6.268558695e+01 6.235528349e-01 6.235528349e-01 6.943638396e+01 6.943638396e+01 1.58 2.540310136e+01 2.540310136e+01 5.733880780e+01 5.733880780e+01 -2.811541151e-01 -2.811541151e-01 6.373472133e+01 6.373472133e+01 1.60 2.244114151e+01 2.244114151e+01 5.235275015e+01 5.235275015e+01 -1.111175380e+00 -1.111175380e+00 5.841041006e+01 5.841041006e+01 1.62 1.969496188e+01 1.969496188e+01 4.770497871e+01 4.770497871e+01 -1.871023247e+00 -1.871023247e+00 5.344039273e+01 5.344039273e+01 1.64 1.715111099e+01 1.715111099e+01 4.337441722e+01 4.337441722e+01 -2.564983589e+00 -2.564983589e+00 4.880297079e+01 4.880297079e+01 1.66 1.479691241e+01 1.479691241e+01 3.934126626e+01 3.934126626e+01 -3.197124685e+00 -3.197124685e+00 4.447772632e+01 4.447772632e+01 1.68 1.262042210e+01 1.262042210e+01 3.558692609e+01 3.558692609e+01 -3.771305898e+00 -3.771305898e+00 4.044544812e+01 4.044544812e+01 1.70 1.061038816e+01 1.061038816e+01 3.209392403e+01 3.209392403e+01 -4.291186186e+00 -4.291186186e+00 3.668806200e+01 3.668806200e+01 1.72 8.756212649e+00 8.756212649e+00 2.884584645e+01 2.884584645e+01 -4.760232429e+00 -4.760232429e+00 3.318856490e+01 3.318856490e+01 1.74 7.047915459e+00 7.047915459e+00 2.582727469e+01 2.582727469e+01 -5.181727564e+00 -5.181727564e+00 2.993096287e+01 2.993096287e+01 1.76 5.476100132e+00 5.476100132e+00 2.302372506e+01 2.302372506e+01 -5.558778506e+00 -5.558778506e+00 2.690021237e+01 2.690021237e+01 1.78 4.031921490e+00 4.031921490e+00 2.042159239e+01 2.042159239e+01 -5.894323858e+00 -5.894323858e+00 2.408216511e+01 2.408216511e+01 1.80 2.707054997e+00 2.707054997e+00 1.800809701e+01 1.800809701e+01 -6.191141395e+00 -6.191141395e+00 2.146351586e+01 2.146351586e+01 1.82 1.493667775e+00 1.493667775e+00 1.577123504e+01 1.577123504e+01 -6.451855319e+00 -6.451855319e+00 1.903175334e+01 1.903175334e+01 1.84 3.843911710e-01 3.843911710e-01 1.369973158e+01 1.369973158e+01 -6.678943282e+00 -6.678943282e+00 1.677511385e+01 1.677511385e+01 1.86 -6.277052058e-01 -6.277052058e-01 1.178299689e+01 1.178299689e+01 -6.874743182e+00 -6.874743182e+00 1.468253764e+01 1.468253764e+01 1.88 -1.549138039e+00 -1.549138039e+00 1.001108510e+01 1.001108510e+01 -7.041459714e+00 -7.041459714e+00 1.274362768e+01 1.274362768e+01 1.90 -2.386033545e+00 -2.386033545e+00 8.374655529e+00 8.374655529e+00 -7.181170693e+00 -7.181170693e+00 1.094861093e+01 1.094861093e+01 1.92 -3.144149446e+00 -3.144149446e+00 6.864936289e+00 6.864936289e+00 -7.295833145e+00 -7.295833145e+00 9.288301689e+00 9.288301689e+00 1.94 -3.828895771e+00 -3.828895771e+00 5.473690127e+00 5.473690127e+00 -7.387289168e+00 -7.387289168e+00 7.754067203e+00 7.754067203e+00 1.96 -4.445354513e+00 -4.445354513e+00 4.193182325e+00 4.193182325e+00 -7.457270293e+00 -7.457270293e+00 6.337795176e+00 6.337795176e+00 1.98 -4.998298228e+00 -4.998298228e+00 3.016150557e+00 3.016150557e+00 -7.507348653e+00 -7.507348653e+00 5.031863191e+00 5.031863191e+00 2.00 -5.492207626e+00 -5.492207626e+00 1.935776552e+00 1.935776552e+00 -7.539109837e+00 -7.539109837e+00 3.829109899e+00 3.829109899e+00 2.02 -5.931288194e+00 -5.931288194e+00 9.456594828e-01 9.456594828e-01 -7.554059045e+00 -7.554059045e+00 2.722807877e+00 2.722807877e+00 2.04 -6.319485923e+00 -6.319485923e+00 3.979095345e-02 3.979095345e-02 -7.553477801e+00 -7.553477801e+00 1.706638070e+00 1.706638070e+00 2.06 -6.660502170e+00 -6.660502170e+00 -7.874685017e-01 -7.874685017e-01 -7.538629182e+00 -7.538629182e+00 7.746657096e-01 7.746657096e-01 2.08 -6.957807706e+00 -6.957807706e+00 -1.541411505e+00 -1.541411505e+00 -7.510696220e+00 -7.510696220e+00 -7.868235475e-02 -7.868235475e-02 2.10 -7.214656000e+00 -7.214656000e+00 -2.227004595e+00 -2.227004595e+00 -7.470786069e+00 -7.470786069e+00 -8.586390138e-01 -8.586390138e-01 2.12 -7.434095767e+00 -7.434095767e+00 -2.848907737e+00 -2.848907737e+00 -7.419933973e+00 -7.419933973e+00 -1.570117006e+00 -1.570117006e+00 2.14 -7.618982828e+00 -7.618982828e+00 -3.411492667e+00 -3.411492667e+00 -7.359107064e+00 -7.359107064e+00 -2.217727853e+00 -2.217727853e+00 2.16 -7.771991318e+00 -7.771991318e+00 -3.918860131e+00 -3.918860131e+00 -7.289207975e+00 -7.289207975e+00 -2.805799691e+00 -2.805799691e+00 2.18 -7.895624272e+00 -7.895624272e+00 -4.374856097e+00 -4.374856097e+00 -7.211078288e+00 -7.211078288e+00 -3.338394061e+00 -3.338394061e+00 2.20 -7.992223629e+00 -7.992223629e+00 -4.783086998e+00 -4.783086998e+00 -7.125501811e+00 -7.125501811e+00 -3.819321714e+00 -3.819321714e+00 2.22 -8.063979676e+00 -8.063979676e+00 -5.146934059e+00 -5.146934059e+00 -7.033207704e+00 -7.033207704e+00 -4.252157500e+00 -4.252157500e+00 2.24 -8.112939973e+00 -8.112939973e+00 -5.469566783e+00 -5.469566783e+00 -6.934873446e+00 -6.934873446e+00 -4.640254377e+00 -4.640254377e+00 2.26 -8.141017777e+00 -8.141017777e+00 -5.753955615e+00 -5.753955615e+00 -6.831127660e+00 -6.831127660e+00 -4.986756607e+00 -4.986756607e+00 2.28 -8.150000000e+00 -8.150000000e+00 -6.002883871e+00 -6.002883871e+00 -6.722552794e+00 -6.722552794e+00 -5.294612180e+00 -5.294612180e+00 2.30 -8.141554719e+00 -8.141554719e+00 -6.218958948e+00 -6.218958948e+00 -6.609687670e+00 -6.609687670e+00 -5.566584503e+00 -5.566584503e+00 2.32 -8.117238265e+00 -8.117238265e+00 -6.404622869e+00 -6.404622869e+00 -6.493029907e+00 -6.493029907e+00 -5.805263413e+00 -5.805263413e+00 2.34 -8.078501916e+00 -8.078501916e+00 -6.562162206e+00 -6.562162206e+00 -6.373038213e+00 -6.373038213e+00 -6.013075544e+00 -6.013075544e+00 2.36 -8.026698215e+00 -8.026698215e+00 -6.693717411e+00 -6.693717411e+00 -6.250134573e+00 -6.250134573e+00 -6.192294076e+00 -6.192294076e+00 2.38 -7.963086924e+00 -7.963086924e+00 -6.801291604e+00 -6.801291604e+00 -6.124706321e+00 -6.124706321e+00 -6.345047931e+00 -6.345047931e+00 2.40 -7.888840652e+00 -7.888840652e+00 -6.886758825e+00 -6.886758825e+00 -5.997108107e+00 -5.997108107e+00 -6.473330411e+00 -6.473330411e+00 2.42 -7.805050156e+00 -7.805050156e+00 -6.951871814e+00 -6.951871814e+00 -5.867663776e+00 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