# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TaVZr2 # 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 2024-03-01 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 1.862448711e+02 1.862448711e+02 1.14 1.774329560e+02 1.774329560e+02 1.16 1.689848674e+02 1.689848674e+02 1.18 1.608865402e+02 1.608865402e+02 1.20 1.531244387e+02 1.531244387e+02 1.22 1.456855366e+02 1.456855366e+02 1.24 1.385572974e+02 1.385572974e+02 1.26 1.317276562e+02 1.317276562e+02 1.28 1.251850020e+02 1.251850020e+02 1.30 1.189181600e+02 1.189181600e+02 1.32 1.129163761e+02 1.129163761e+02 1.34 1.071693004e+02 1.071693004e+02 1.36 1.016669723e+02 1.016669723e+02 1.38 9.639980601e+01 9.639980601e+01 1.40 9.135857633e+01 9.135857633e+01 1.42 8.653440535e+01 8.653440535e+01 1.44 8.191874941e+01 8.191874941e+01 1.46 7.750338664e+01 7.750338664e+01 1.48 7.328040502e+01 7.328040502e+01 1.50 6.924219078e+01 6.924219078e+01 1.52 6.538141734e+01 6.538141734e+01 1.54 6.169103468e+01 6.169103468e+01 1.56 5.816425899e+01 5.816425899e+01 1.58 5.479456286e+01 5.479456286e+01 1.60 5.157566572e+01 5.157566572e+01 1.62 4.850152474e+01 4.850152474e+01 1.64 4.556632596e+01 4.556632596e+01 1.66 4.276447587e+01 4.276447587e+01 1.68 4.009059320e+01 4.009059320e+01 1.70 3.753950111e+01 3.753950111e+01 1.72 3.510621958e+01 3.510621958e+01 1.74 3.278595816e+01 3.278595816e+01 1.76 3.057410893e+01 3.057410893e+01 1.78 2.846623977e+01 2.846623977e+01 1.80 2.645808785e+01 2.645808785e+01 1.82 2.454555337e+01 2.454555337e+01 1.84 2.272469351e+01 2.272469351e+01 1.86 2.099171665e+01 2.099171665e+01 1.88 1.934297675e+01 1.934297675e+01 1.90 1.777496798e+01 1.777496798e+01 1.92 1.628431954e+01 1.628431954e+01 1.94 1.486779060e+01 1.486779060e+01 1.96 1.352226556e+01 1.352226556e+01 1.98 1.224474937e+01 1.224474937e+01 2.00 1.103236306e+01 1.103236306e+01 2.02 9.882339437e+00 9.882339437e+00 2.04 8.792018957e+00 8.792018957e+00 2.06 7.758845696e+00 7.758845696e+00 2.08 6.780363517e+00 6.780363517e+00 2.10 5.854212359e+00 5.854212359e+00 2.12 4.978124659e+00 4.978124659e+00 2.14 4.149921908e+00 4.149921908e+00 2.16 3.367511335e+00 3.367511335e+00 2.18 2.628882707e+00 2.628882707e+00 2.20 1.932105249e+00 1.932105249e+00 2.22 1.275324672e+00 1.275324672e+00 2.24 6.567603211e-01 6.567603211e-01 2.26 7.470240757e-02 7.470240757e-02 2.28 -4.724906378e-01 -4.724906378e-01 2.30 -9.863947289e-01 -9.863947289e-01 2.32 -1.468522587e+00 -1.468522587e+00 2.34 -1.920326121e+00 -1.920326121e+00 2.36 -2.343198712e+00 -2.343198712e+00 2.38 -2.738477422e+00 -2.738477422e+00 2.40 -3.107445121e+00 -3.107445121e+00 2.42 -3.451332531e+00 -3.451332531e+00 2.44 -3.771320204e+00 -3.771320204e+00 2.46 -4.068540420e+00 -4.068540420e+00 2.48 -4.344079022e+00 -4.344079022e+00 2.50 -4.598977179e+00 -4.598977179e+00 2.52 -4.834233086e+00 -4.834233086e+00 2.54 -5.050803608e+00 -5.050803608e+00 2.56 -5.249605850e+00 -5.249605850e+00 2.58 -5.431518687e+00 -5.431518687e+00 2.60 -5.597384222e+00 -5.597384222e+00 2.62 -5.748009203e+00 -5.748009203e+00 2.64 -5.884166379e+00 -5.884166379e+00 2.66 -6.006595812e+00 -6.006595812e+00 2.68 -6.116006140e+00 -6.116006140e+00 2.70 -6.213075790e+00 -6.213075790e+00 2.72 -6.298454148e+00 -6.298454148e+00 2.74 -6.372762692e+00 -6.372762692e+00 2.76 -6.436596072e+00 -6.436596072e+00 2.78 -6.490523162e+00 -6.490523162e+00 2.80 -6.535088063e+00 -6.535088063e+00 2.82 -6.570811074e+00 -6.570811074e+00 2.84 -6.598189629e+00 -6.598189629e+00 2.86 -6.617699196e+00 -6.617699196e+00 2.88 -6.629794139e+00 -6.629794139e+00 2.90 -6.634908559e+00 -6.634908559e+00 2.92 -6.633457093e+00 -6.633457093e+00 2.94 -6.625835689e+00 -6.625835689e+00 2.96 -6.612422349e+00 -6.612422349e+00 2.98 -6.593577846e+00 -6.593577846e+00 3.00 -6.569646417e+00 -6.569646417e+00 3.02 -6.540956422e+00 -6.540956422e+00 3.04 -6.507820988e+00 -6.507820988e+00 3.06 -6.470538618e+00 -6.470538618e+00 3.08 -6.429393792e+00 -6.429393792e+00 3.10 -6.384657527e+00 -6.384657527e+00 3.12 -6.336587933e+00 -6.336587933e+00 3.14 -6.285430734e+00 -6.285430734e+00 3.16 -6.231419781e+00 -6.231419781e+00 3.18 -6.174777536e+00 -6.174777536e+00 3.20 -6.115715543e+00 -6.115715543e+00 3.22 -6.054434883e+00 -6.054434883e+00 3.24 -5.991126601e+00 -5.991126601e+00 3.26 -5.925972131e+00 -5.925972131e+00 3.28 -5.859143694e+00 -5.859143694e+00 3.30 -5.790804684e+00 -5.790804684e+00 3.32 -5.721110042e+00 -5.721110042e+00 3.34 -5.650206612e+00 -5.650206612e+00 3.36 -5.578233481e+00 -5.578233481e+00 3.38 -5.505322315e+00 -5.505322315e+00 3.40 -5.431597671e+00 -5.431597671e+00 3.42 -5.357177302e+00 -5.357177302e+00 3.44 -5.282172455e+00 -5.282172455e+00 3.46 -5.206688145e+00 -5.206688145e+00 3.48 -5.130823430e+00 -5.130823430e+00 3.50 -5.054671668e+00 -5.054671668e+00 3.52 -4.978320769e+00 -4.978320769e+00 3.54 -4.901853431e+00 -4.901853431e+00 3.56 -4.825347372e+00 -4.825347372e+00 3.58 -4.748875549e+00 -4.748875549e+00 3.60 -4.672506372e+00 -4.672506372e+00 3.62 -4.596301271e+00 -4.596301271e+00 3.64 -4.519783943e+00 -4.519783943e+00 3.66 -4.440629403e+00 -4.440629403e+00 3.68 -4.362632552e+00 -4.362632552e+00 3.70 -4.287982293e+00 -4.287982293e+00 3.72 -4.213745876e+00 -4.213745876e+00 3.74 -4.139965691e+00 -4.139965691e+00 3.76 -4.066680975e+00 -4.066680975e+00 3.78 -3.993927954e+00 -3.993927954e+00 3.80 -3.921739988e+00 -3.921739988e+00 3.82 -3.850147700e+00 -3.850147700e+00 3.84 -3.779179105e+00 -3.779179105e+00 3.86 -3.708859733e+00 -3.708859733e+00 3.88 -3.639212745e+00 -3.639212745e+00 3.90 -3.570259046e+00 -3.570259046e+00 3.92 -3.502017391e+00 -3.502017391e+00 3.94 -3.434504489e+00 -3.434504489e+00 3.96 -3.367735099e+00 -3.367735099e+00 3.98 -3.301722127e+00 -3.301722127e+00 4.00 -3.236476712e+00 -3.236476712e+00 4.02 -3.172008315e+00 -3.172008315e+00 4.04 -3.108324795e+00 -3.108324795e+00 4.06 -3.045432495e+00 -3.045432495e+00 4.08 -2.983336311e+00 -2.983336311e+00 4.10 -2.922039762e+00 -2.922039762e+00 4.12 -2.861545061e+00 -2.861545061e+00 4.14 -2.801853180e+00 -2.801853180e+00 4.16 -2.742963909e+00 -2.742963909e+00 4.18 -2.684875915e+00 -2.684875915e+00 4.20 -2.627586800e+00 -2.627586800e+00 4.22 -2.571093153e+00 -2.571093153e+00 4.24 -2.515390603e+00 -2.515390603e+00 4.26 -2.460473866e+00 -2.460473866e+00 4.28 -2.406336793e+00 -2.406336793e+00 4.30 -2.352972417e+00 -2.352972417e+00 4.32 -2.300372992e+00 -2.300372992e+00 4.34 -2.248530042e+00 -2.248530042e+00 4.36 -2.197434395e+00 -2.197434395e+00 4.38 -2.147076230e+00 -2.147076230e+00 4.40 -2.097445112e+00 -2.097445112e+00 4.42 -2.048530033e+00 -2.048530033e+00 4.44 -2.000319453e+00 -2.000319453e+00 4.46 -1.952801340e+00 -1.952801340e+00 4.48 -1.905963207e+00 -1.905963207e+00 4.50 -1.859792163e+00 -1.859792163e+00 4.52 -1.814274950e+00 -1.814274950e+00 4.54 -1.769397995e+00 -1.769397995e+00 4.56 -1.725147459e+00 -1.725147459e+00 4.58 -1.681509293e+00 -1.681509293e+00 4.60 -1.638469297e+00 -1.638469297e+00 4.62 -1.596013186e+00 -1.596013186e+00 4.64 -1.554126663e+00 -1.554126663e+00 4.66 -1.512795497e+00 -1.512795497e+00 4.68 -1.472005613e+00 -1.472005613e+00 4.70 -1.431743188e+00 -1.431743188e+00 4.72 -1.391994765e+00 -1.391994765e+00 4.74 -1.352747363e+00 -1.352747363e+00 4.76 -1.313988622e+00 -1.313988622e+00 4.78 -1.275706937e+00 -1.275706937e+00 4.80 -1.237891622e+00 -1.237891622e+00 4.82 -1.200533083e+00 -1.200533083e+00 4.84 -1.163622999e+00 -1.163622999e+00 4.86 -1.127154520e+00 -1.127154520e+00 4.88 -1.091122472e+00 -1.091122472e+00 4.90 -1.055523574e+00 -1.055523574e+00 4.92 -1.020356649e+00 -1.020356649e+00 4.94 -9.856228462e-01 -9.856228462e-01 4.96 -9.513258466e-01 -9.513258466e-01 4.98 -9.174720557e-01 -9.174720557e-01 5.00 -8.840707751e-01 -8.840707751e-01 5.02 -8.511343379e-01 -8.511343379e-01 5.04 -8.186782003e-01 -8.186782003e-01 5.06 -7.867209759e-01 -7.867209759e-01 5.08 -7.552844012e-01 -7.552844012e-01 5.10 -7.243932203e-01 -7.243932203e-01 5.12 -6.938972395e-01 -6.938972395e-01 5.14 -6.518297467e-01 -6.518297467e-01 5.16 -5.506893239e-01 -5.506893239e-01 5.18 -4.779087455e-01 -4.779087455e-01 5.20 -4.795367261e-01 -4.795367261e-01 5.22 -4.675214534e-01 -4.675214534e-01 5.24 -4.557752724e-01 -4.557752724e-01 5.26 -4.442931551e-01 -4.442931551e-01 5.28 -4.330701295e-01 -4.330701295e-01 5.30 -4.221012808e-01 -4.221012808e-01 5.32 -4.113817524e-01 -4.113817524e-01 5.34 -4.009067465e-01 -4.009067465e-01 5.36 -3.906715254e-01 -3.906715254e-01 5.38 -3.806714119e-01 -3.806714119e-01 5.40 -3.709017897e-01 -3.709017897e-01 5.42 -3.613581047e-01 -3.613581047e-01 5.44 -3.520358646e-01 -3.520358646e-01 5.46 -3.429306397e-01 -3.429306397e-01 5.48 -3.340380631e-01 -3.340380631e-01 5.50 -3.253538312e-01 -3.253538312e-01 5.52 -3.168737032e-01 -3.168737032e-01 5.54 -3.085935018e-01 -3.085935018e-01 5.56 -3.005091131e-01 -3.005091131e-01 5.58 -2.926164863e-01 -2.926164863e-01 5.60 -2.849116341e-01 -2.849116341e-01 5.62 -2.773906320e-01 -2.773906320e-01 5.64 -2.700496187e-01 -2.700496187e-01 5.66 -2.628847954e-01 -2.628847954e-01 5.68 -2.558924259e-01 -2.558924259e-01 5.70 -2.490688360e-01 -2.490688360e-01 5.72 -2.424104134e-01 -2.424104134e-01 5.74 -2.359136074e-01 -2.359136074e-01 5.76 -2.295749279e-01 -2.295749279e-01 5.78 -2.233909460e-01 -2.233909460e-01 5.80 -2.173582923e-01 -2.173582923e-01 5.82 -2.114736577e-01 -2.114736577e-01 5.84 -2.057337917e-01 -2.057337917e-01 5.86 -2.001355027e-01 -2.001355027e-01 5.88 -1.946756571e-01 -1.946756571e-01 5.90 -1.893511788e-01 -1.893511788e-01 5.92 -1.841516672e-01 -1.841516672e-01 5.94 -1.788772625e-01 -1.788772625e-01 5.96 -1.690943366e-01 -1.690943366e-01 5.98 -1.229379141e-01 -1.229379141e-01 6.00 -3.791857379e-22 -3.803153807e-22