# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Nb2TaTi # 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 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 1.029017042e+03 1.029017042e+03 1.00 9.684101401e+02 9.684101401e+02 1.02 9.111555154e+02 9.111555154e+02 1.04 8.570760997e+02 8.570760997e+02 1.06 8.060038200e+02 8.060038200e+02 1.08 7.577791581e+02 7.577791581e+02 1.10 7.122507285e+02 7.122507285e+02 1.12 6.692748781e+02 6.692748781e+02 1.14 6.287153054e+02 6.287153054e+02 1.16 5.904426962e+02 5.904426962e+02 1.18 5.543343784e+02 5.543343784e+02 1.20 5.202739931e+02 5.202739931e+02 1.22 4.881511802e+02 4.881511802e+02 1.24 4.578612811e+02 4.578612811e+02 1.26 4.293050543e+02 4.293050543e+02 1.28 4.023884049e+02 4.023884049e+02 1.30 3.770221281e+02 3.770221281e+02 1.32 3.531216637e+02 3.531216637e+02 1.34 3.306068639e+02 3.306068639e+02 1.36 3.094017712e+02 3.094017712e+02 1.38 2.894344079e+02 2.894344079e+02 1.40 2.706365752e+02 2.706365752e+02 1.42 2.529436630e+02 2.529436630e+02 1.44 2.362944677e+02 2.362944677e+02 1.46 2.206310201e+02 2.206310201e+02 1.48 2.058984212e+02 2.058984212e+02 1.50 1.920446858e+02 1.920446858e+02 1.52 1.790205942e+02 1.790205942e+02 1.54 1.667795514e+02 1.667795514e+02 1.56 1.552774520e+02 1.552774520e+02 1.58 1.444725539e+02 1.444725539e+02 1.60 1.343253558e+02 1.343253558e+02 1.62 1.247984826e+02 1.247984826e+02 1.64 1.158565757e+02 1.158565757e+02 1.66 1.074661890e+02 1.074661890e+02 1.68 9.959568955e+01 9.959568955e+01 1.70 9.221516398e+01 9.221516398e+01 1.72 8.529632889e+01 8.529632889e+01 1.74 7.881244616e+01 7.881244616e+01 1.76 7.273824225e+01 7.273824225e+01 1.78 6.704983156e+01 6.704983156e+01 1.80 6.172464389e+01 6.172464389e+01 1.82 5.674135519e+01 5.674135519e+01 1.84 5.207982206e+01 5.207982206e+01 1.86 4.772101952e+01 4.772101952e+01 1.88 4.364698179e+01 4.364698179e+01 1.90 3.984074623e+01 3.984074623e+01 1.92 3.628630009e+01 3.628630009e+01 1.94 3.296852986e+01 3.296852986e+01 1.96 2.987317337e+01 2.987317337e+01 1.98 2.698677425e+01 2.698677425e+01 2.00 2.429663864e+01 2.429663864e+01 2.02 2.179079435e+01 2.179079435e+01 2.04 1.945795184e+01 1.945795184e+01 2.06 1.728746741e+01 1.728746741e+01 2.08 1.526930825e+01 1.526930825e+01 2.10 1.339401919e+01 1.339401919e+01 2.12 1.165269132e+01 1.165269132e+01 2.14 1.003693217e+01 1.003693217e+01 2.16 8.538837403e+00 8.538837403e+00 2.18 7.150964063e+00 7.150964063e+00 2.20 5.866305177e+00 5.866305177e+00 2.22 4.678265672e+00 4.678265672e+00 2.24 3.580639622e+00 3.580639622e+00 2.26 2.567588609e+00 2.567588609e+00 2.28 1.633621279e+00 1.633621279e+00 2.30 7.735739813e-01 7.735739813e-01 2.32 -1.740761208e-02 -1.740761208e-02 2.34 -7.438858587e-01 -7.438858587e-01 2.36 -1.410147598e+00 -1.410147598e+00 2.38 -2.020219741e+00 -2.020219741e+00 2.40 -2.577883987e+00 -2.577883987e+00 2.42 -3.086690782e+00 -3.086690782e+00 2.44 -3.549972530e+00 -3.549972530e+00 2.46 -3.970848959e+00 -3.970848959e+00 2.48 -4.352209950e+00 -4.352209950e+00 2.50 -4.696757279e+00 -4.696757279e+00 2.52 -5.007028586e+00 -5.007028586e+00 2.54 -5.285406618e+00 -5.285406618e+00 2.56 -5.534127946e+00 -5.534127946e+00 2.58 -5.755291232e+00 -5.755291232e+00 2.60 -5.950865073e+00 -5.950865073e+00 2.62 -6.122695399e+00 -6.122695399e+00 2.64 -6.272512498e+00 -6.272512498e+00 2.66 -6.401937660e+00 -6.401937660e+00 2.68 -6.512489452e+00 -6.512489452e+00 2.70 -6.605589678e+00 -6.605589678e+00 2.72 -6.682568996e+00 -6.682568996e+00 2.74 -6.744672236e+00 -6.744672236e+00 2.76 -6.793063441e+00 -6.793063441e+00 2.78 -6.828830616e+00 -6.828830616e+00 2.80 -6.852990224e+00 -6.852990224e+00 2.82 -6.866491436e+00 -6.866491436e+00 2.84 -6.870232025e+00 -6.870232025e+00 2.86 -6.865100540e+00 -6.865100540e+00 2.88 -6.851935302e+00 -6.851935302e+00 2.90 -6.831484415e+00 -6.831484415e+00 2.92 -6.804385594e+00 -6.804385594e+00 2.94 -6.771226965e+00 -6.771226965e+00 2.96 -6.732557276e+00 -6.732557276e+00 2.98 -6.688888228e+00 -6.688888228e+00 3.00 -6.640696673e+00 -6.640696673e+00 3.02 -6.588426700e+00 -6.588426700e+00 3.04 -6.532491586e+00 -6.532491586e+00 3.06 -6.473275684e+00 -6.473275684e+00 3.08 -6.411136248e+00 -6.411136248e+00 3.10 -6.346404896e+00 -6.346404896e+00 3.12 -6.279389344e+00 -6.279389344e+00 3.14 -6.210374839e+00 -6.210374839e+00 3.16 -6.139625559e+00 -6.139625559e+00 3.18 -6.067385931e+00 -6.067385931e+00 3.20 -5.993881874e+00 -5.993881874e+00 3.22 -5.919321977e+00 -5.919321977e+00 3.24 -5.843898600e+00 -5.843898600e+00 3.26 -5.767788924e+00 -5.767788924e+00 3.28 -5.691155929e+00 -5.691155929e+00 3.30 -5.614149324e+00 -5.614149324e+00 3.32 -5.536906419e+00 -5.536906419e+00 3.34 -5.459552945e+00 -5.459552945e+00 3.36 -5.382203831e+00 -5.382203831e+00 3.38 -5.304963928e+00 -5.304963928e+00 3.40 -5.227928697e+00 -5.227928697e+00 3.42 -5.151184850e+00 -5.151184850e+00 3.44 -5.074810958e+00 -5.074810958e+00 3.46 -4.998878018e+00 -4.998878018e+00 3.48 -4.923449987e+00 -4.923449987e+00 3.50 -4.848584284e+00 -4.848584284e+00 3.52 -4.774332263e+00 -4.774332263e+00 3.54 -4.700739650e+00 -4.700739650e+00 3.56 -4.627846962e+00 -4.627846962e+00 3.58 -4.555689894e+00 -4.555689894e+00 3.60 -4.484299681e+00 -4.484299681e+00 3.62 -4.413703439e+00 -4.413703439e+00 3.64 -4.343924488e+00 -4.343924488e+00 3.66 -4.274982645e+00 -4.274982645e+00 3.68 -4.206894508e+00 -4.206894508e+00 3.70 -4.139673713e+00 -4.139673713e+00 3.72 -4.073331180e+00 -4.073331180e+00 3.74 -4.007875342e+00 -4.007875342e+00 3.76 -3.943312352e+00 -3.943312352e+00 3.78 -3.879646288e+00 -3.879646288e+00 3.80 -3.816879331e+00 -3.816879331e+00 3.82 -3.755011941e+00 -3.755011941e+00 3.84 -3.694043018e+00 -3.694043018e+00 3.86 -3.633970045e+00 -3.633970045e+00 3.88 -3.574789232e+00 -3.574789232e+00 3.90 -3.516495642e+00 -3.516495642e+00 3.92 -3.459083311e+00 -3.459083311e+00 3.94 -3.402545356e+00 -3.402545356e+00 3.96 -3.346874081e+00 -3.346874081e+00 3.98 -3.292061068e+00 -3.292061068e+00 4.00 -3.238097266e+00 -3.238097266e+00 4.02 -3.184973074e+00 -3.184973074e+00 4.04 -3.132678412e+00 -3.132678412e+00 4.06 -3.081202789e+00 -3.081202789e+00 4.08 -3.030535372e+00 -3.030535372e+00 4.10 -2.980665038e+00 -2.980665038e+00 4.12 -2.931580429e+00 -2.931580429e+00 4.14 -2.883270002e+00 -2.883270002e+00 4.16 -2.835722072e+00 -2.835722072e+00 4.18 -2.788924855e+00 -2.788924855e+00 4.20 -2.742866502e+00 -2.742866502e+00 4.22 -2.697535137e+00 -2.697535137e+00 4.24 -2.652918882e+00 -2.652918882e+00 4.26 -2.608883573e+00 -2.608883573e+00 4.28 -2.563150524e+00 -2.563150524e+00 4.30 -2.507818796e+00 -2.507818796e+00 4.32 -2.426181995e+00 -2.426181995e+00 4.34 -2.372499181e+00 -2.372499181e+00 4.36 -2.338166924e+00 -2.338166924e+00 4.38 -2.304239939e+00 -2.304239939e+00 4.40 -2.270712222e+00 -2.270712222e+00 4.42 -2.237577944e+00 -2.237577944e+00 4.44 -2.204831458e+00 -2.204831458e+00 4.46 -2.172467286e+00 -2.172467286e+00 4.48 -2.140480125e+00 -2.140480125e+00 4.50 -2.108864841e+00 -2.108864841e+00 4.52 -2.077616463e+00 -2.077616463e+00 4.54 -2.046730183e+00 -2.046730183e+00 4.56 -2.016201352e+00 -2.016201352e+00 4.58 -1.986025470e+00 -1.986025470e+00 4.60 -1.956198190e+00 -1.956198190e+00 4.62 -1.926715306e+00 -1.926715306e+00 4.64 -1.897572753e+00 -1.897572753e+00 4.66 -1.868766601e+00 -1.868766601e+00 4.68 -1.840293050e+00 -1.840293050e+00 4.70 -1.812148423e+00 -1.812148423e+00 4.72 -1.784329168e+00 -1.784329168e+00 4.74 -1.756831843e+00 -1.756831843e+00 4.76 -1.729653123e+00 -1.729653123e+00 4.78 -1.702789785e+00 -1.702789785e+00 4.80 -1.676238711e+00 -1.676238711e+00 4.82 -1.649996879e+00 -1.649996879e+00 4.84 -1.624061360e+00 -1.624061360e+00 4.86 -1.598429316e+00 -1.598429316e+00 4.88 -1.573097994e+00 -1.573097994e+00 4.90 -1.548064721e+00 -1.548064721e+00 4.92 -1.519226621e+00 -1.519226621e+00 4.94 -1.434730978e+00 -1.434730978e+00 4.96 -1.165680059e+00 -1.165680059e+00 4.98 -5.883731554e-01 -5.883731554e-01 5.00 -4.003784944e-22 -4.001869983e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 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