# 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 = HfNb2Ta # 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 1.518979565e+03 1.518979565e+03 1.00 1.427583771e+03 1.427583771e+03 1.02 1.341365399e+03 1.341365399e+03 1.04 1.260044984e+03 1.260044984e+03 1.06 1.183357517e+03 1.183357517e+03 1.08 1.111051736e+03 1.111051736e+03 1.10 1.042889429e+03 1.042889429e+03 1.12 9.786447881e+02 9.786447881e+02 1.14 9.181037824e+02 9.181037824e+02 1.16 8.610635697e+02 8.610635697e+02 1.18 8.073319320e+02 8.073319320e+02 1.20 7.567267413e+02 7.567267413e+02 1.22 7.090754491e+02 7.090754491e+02 1.24 6.642146030e+02 6.642146030e+02 1.26 6.219893855e+02 6.219893855e+02 1.28 5.822531756e+02 5.822531756e+02 1.30 5.448671324e+02 5.448671324e+02 1.32 5.096997989e+02 5.096997989e+02 1.34 4.766267248e+02 4.766267248e+02 1.36 4.455301092e+02 4.455301092e+02 1.38 4.162984588e+02 4.162984588e+02 1.40 3.888262652e+02 3.888262652e+02 1.42 3.630136970e+02 3.630136970e+02 1.44 3.387663069e+02 3.387663069e+02 1.46 3.159947545e+02 3.159947545e+02 1.48 2.946145416e+02 2.946145416e+02 1.50 2.745457613e+02 2.745457613e+02 1.52 2.557128599e+02 2.557128599e+02 1.54 2.380444103e+02 2.380444103e+02 1.56 2.214728964e+02 2.214728964e+02 1.58 2.059345093e+02 2.059345093e+02 1.60 1.913689526e+02 1.913689526e+02 1.62 1.777192585e+02 1.777192585e+02 1.64 1.649316124e+02 1.649316124e+02 1.66 1.529551869e+02 1.529551869e+02 1.68 1.417419838e+02 1.417419838e+02 1.70 1.312466843e+02 1.312466843e+02 1.72 1.214265068e+02 1.214265068e+02 1.74 1.122410716e+02 1.122410716e+02 1.76 1.036522736e+02 1.036522736e+02 1.78 9.562415981e+01 9.562415981e+01 1.80 8.812281471e+01 8.812281471e+01 1.82 8.111625044e+01 8.111625044e+01 1.84 7.457430304e+01 7.457430304e+01 1.86 6.846853409e+01 6.846853409e+01 1.88 6.277213710e+01 6.277213710e+01 1.90 5.745984909e+01 5.745984909e+01 1.92 5.250786658e+01 5.250786658e+01 1.94 4.789376581e+01 4.789376581e+01 1.96 4.359642744e+01 4.359642744e+01 1.98 3.959596473e+01 3.959596473e+01 2.00 3.587365584e+01 3.587365584e+01 2.02 3.241187967e+01 3.241187967e+01 2.04 2.919405491e+01 2.919405491e+01 2.06 2.620458232e+01 2.620458232e+01 2.08 2.342879012e+01 2.342879012e+01 2.10 2.085288215e+01 2.085288215e+01 2.12 1.846388889e+01 1.846388889e+01 2.14 1.624962100e+01 1.624962100e+01 2.16 1.419862533e+01 1.419862533e+01 2.18 1.230014336e+01 1.230014336e+01 2.20 1.054407179e+01 1.054407179e+01 2.22 8.920925193e+00 8.920925193e+00 2.24 7.421800841e+00 7.421800841e+00 2.26 6.038345251e+00 6.038345251e+00 2.28 4.762722634e+00 4.762722634e+00 2.30 3.587585048e+00 3.587585048e+00 2.32 2.506044119e+00 2.506044119e+00 2.34 1.511644370e+00 1.511644370e+00 2.36 5.983379654e-01 5.983379654e-01 2.38 -2.395391686e-01 -2.395391686e-01 2.40 -1.007288620e+00 -1.007288620e+00 2.42 -1.709867387e+00 -1.709867387e+00 2.44 -2.351912371e+00 -2.351912371e+00 2.46 -2.937760666e+00 -2.937760666e+00 2.48 -3.471467446e+00 -3.471467446e+00 2.50 -3.956822834e+00 -3.956822834e+00 2.52 -4.397367817e+00 -4.397367817e+00 2.54 -4.796409311e+00 -4.796409311e+00 2.56 -5.157034329e+00 -5.157034329e+00 2.58 -5.482119550e+00 -5.482119550e+00 2.60 -5.774303117e+00 -5.774303117e+00 2.62 -6.036019121e+00 -6.036019121e+00 2.64 -6.269541031e+00 -6.269541031e+00 2.66 -6.476991913e+00 -6.476991913e+00 2.68 -6.660353497e+00 -6.660353497e+00 2.70 -6.821474765e+00 -6.821474765e+00 2.72 -6.962080036e+00 -6.962080036e+00 2.74 -7.083776592e+00 -7.083776592e+00 2.76 -7.188061625e+00 -7.188061625e+00 2.78 -7.276325226e+00 -7.276325226e+00 2.80 -7.349858222e+00 -7.349858222e+00 2.82 -7.409861669e+00 -7.409861669e+00 2.84 -7.457452567e+00 -7.457452567e+00 2.86 -7.493669152e+00 -7.493669152e+00 2.88 -7.519475692e+00 -7.519475692e+00 2.90 -7.535739237e+00 -7.535739237e+00 2.92 -7.543209853e+00 -7.543209853e+00 2.94 -7.542581823e+00 -7.542581823e+00 2.96 -7.534504217e+00 -7.534504217e+00 2.98 -7.519584792e+00 -7.519584792e+00 3.00 -7.498396448e+00 -7.498396448e+00 3.02 -7.471474975e+00 -7.471474975e+00 3.04 -7.439318044e+00 -7.439318044e+00 3.06 -7.402390626e+00 -7.402390626e+00 3.08 -7.361134527e+00 -7.361134527e+00 3.10 -7.315948153e+00 -7.315948153e+00 3.12 -7.267206842e+00 -7.267206842e+00 3.14 -7.215259608e+00 -7.215259608e+00 3.16 -7.160430683e+00 -7.160430683e+00 3.18 -7.103021062e+00 -7.103021062e+00 3.20 -7.043309972e+00 -7.043309972e+00 3.22 -6.981556249e+00 -6.981556249e+00 3.24 -6.917999632e+00 -6.917999632e+00 3.26 -6.852861994e+00 -6.852861994e+00 3.28 -6.786348486e+00 -6.786348486e+00 3.30 -6.718648629e+00 -6.718648629e+00 3.32 -6.649937330e+00 -6.649937330e+00 3.34 -6.580375843e+00 -6.580375843e+00 3.36 -6.510112675e+00 -6.510112675e+00 3.38 -6.439284434e+00 -6.439284434e+00 3.40 -6.368016627e+00 -6.368016627e+00 3.42 -6.296424411e+00 -6.296424411e+00 3.44 -6.224613302e+00 -6.224613302e+00 3.46 -6.152679830e+00 -6.152679830e+00 3.48 -6.080712167e+00 -6.080712167e+00 3.50 -6.008790711e+00 -6.008790711e+00 3.52 -5.936988629e+00 -5.936988629e+00 3.54 -5.865372372e+00 -5.865372372e+00 3.56 -5.794002160e+00 -5.794002160e+00 3.58 -5.722932430e+00 -5.722932430e+00 3.60 -5.652212260e+00 -5.652212260e+00 3.62 -5.581885762e+00 -5.581885762e+00 3.64 -5.511992458e+00 -5.511992458e+00 3.66 -5.442567620e+00 -5.442567620e+00 3.68 -5.373642599e+00 -5.373642599e+00 3.70 -5.305245128e+00 -5.305245128e+00 3.72 -5.237399600e+00 -5.237399600e+00 3.74 -5.170127337e+00 -5.170127337e+00 3.76 -5.103446836e+00 -5.103446836e+00 3.78 -5.037373995e+00 -5.037373995e+00 3.80 -4.971922335e+00 -4.971922335e+00 3.82 -4.907103190e+00 -4.907103190e+00 3.84 -4.842925902e+00 -4.842925902e+00 3.86 -4.779397988e+00 -4.779397988e+00 3.88 -4.716525304e+00 -4.716525304e+00 3.90 -4.654312193e+00 -4.654312193e+00 3.92 -4.592761623e+00 -4.592761623e+00 3.94 -4.531875320e+00 -4.531875320e+00 3.96 -4.471653881e+00 -4.471653881e+00 3.98 -4.412096890e+00 -4.412096890e+00 4.00 -4.353203017e+00 -4.353203017e+00 4.02 -4.294970114e+00 -4.294970114e+00 4.04 -4.237395302e+00 -4.237395302e+00 4.06 -4.180475051e+00 -4.180475051e+00 4.08 -4.124205257e+00 -4.124205257e+00 4.10 -4.068581306e+00 -4.068581306e+00 4.12 -4.013598140e+00 -4.013598140e+00 4.14 -3.959250313e+00 -3.959250313e+00 4.16 -3.905532047e+00 -3.905532047e+00 4.18 -3.852437276e+00 -3.852437276e+00 4.20 -3.799959693e+00 -3.799959693e+00 4.22 -3.748092790e+00 -3.748092790e+00 4.24 -3.696829895e+00 -3.696829895e+00 4.26 -3.644584852e+00 -3.644584852e+00 4.28 -3.559059024e+00 -3.559059024e+00 4.30 -3.345777151e+00 -3.345777151e+00 4.32 -2.941946547e+00 -2.941946547e+00 4.34 -2.781144391e+00 -2.781144391e+00 4.36 -2.744193664e+00 -2.744193664e+00 4.38 -2.707687328e+00 -2.707687328e+00 4.40 -2.671617093e+00 -2.671617093e+00 4.42 -2.635974852e+00 -2.635974852e+00 4.44 -2.600752683e+00 -2.600752683e+00 4.46 -2.565942853e+00 -2.565942853e+00 4.48 -2.531537824e+00 -2.531537824e+00 4.50 -2.497530250e+00 -2.497530250e+00 4.52 -2.463912981e+00 -2.463912981e+00 4.54 -2.430679060e+00 -2.430679060e+00 4.56 -2.397821727e+00 -2.397821727e+00 4.58 -2.365334414e+00 -2.365334414e+00 4.60 -2.333210744e+00 -2.333210744e+00 4.62 -2.301444531e+00 -2.301444531e+00 4.64 -2.270029774e+00 -2.270029774e+00 4.66 -2.238960656e+00 -2.238960656e+00 4.68 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