# 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 = HfNbZr2 # 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 6.020173824e+02 6.020173824e+02 1.00 5.693375424e+02 5.693375424e+02 1.02 5.383323199e+02 5.383323199e+02 1.04 5.089189885e+02 5.089189885e+02 1.06 4.810187823e+02 4.810187823e+02 1.08 4.545567122e+02 4.545567122e+02 1.10 4.294613895e+02 4.294613895e+02 1.12 4.056648578e+02 4.056648578e+02 1.14 3.831024332e+02 3.831024332e+02 1.16 3.617125506e+02 3.617125506e+02 1.18 3.414366178e+02 3.414366178e+02 1.20 3.222188764e+02 3.222188764e+02 1.22 3.040062681e+02 3.040062681e+02 1.24 2.867483086e+02 2.867483086e+02 1.26 2.703969656e+02 2.703969656e+02 1.28 2.549065437e+02 2.549065437e+02 1.30 2.402335741e+02 2.402335741e+02 1.32 2.263367091e+02 2.263367091e+02 1.34 2.131766220e+02 2.131766220e+02 1.36 2.007159111e+02 2.007159111e+02 1.38 1.889190087e+02 1.889190087e+02 1.40 1.777520935e+02 1.777520935e+02 1.42 1.671830077e+02 1.671830077e+02 1.44 1.571811781e+02 1.571811781e+02 1.46 1.477175397e+02 1.477175397e+02 1.48 1.387644646e+02 1.387644646e+02 1.50 1.302956923e+02 1.302956923e+02 1.52 1.222862649e+02 1.222862649e+02 1.54 1.147124641e+02 1.147124641e+02 1.56 1.075517520e+02 1.075517520e+02 1.58 1.007827141e+02 1.007827141e+02 1.60 9.438500500e+01 9.438500500e+01 1.62 8.833929708e+01 8.833929708e+01 1.64 8.262723118e+01 8.262723118e+01 1.66 7.723136967e+01 7.723136967e+01 1.68 7.213515177e+01 7.213515177e+01 1.70 6.732285100e+01 6.732285100e+01 1.72 6.277953444e+01 6.277953444e+01 1.74 5.849102420e+01 5.849102420e+01 1.76 5.444386058e+01 5.444386058e+01 1.78 5.062526695e+01 5.062526695e+01 1.80 4.702311633e+01 4.702311633e+01 1.82 4.362589950e+01 4.362589950e+01 1.84 4.042269466e+01 4.042269466e+01 1.86 3.740313854e+01 3.740313854e+01 1.88 3.455739885e+01 3.455739885e+01 1.90 3.187614805e+01 3.187614805e+01 1.92 2.935053844e+01 2.935053844e+01 1.94 2.697217831e+01 2.697217831e+01 1.96 2.473310932e+01 2.473310932e+01 1.98 2.262578486e+01 2.262578486e+01 2.00 2.064304959e+01 2.064304959e+01 2.02 1.877812003e+01 1.877812003e+01 2.04 1.702456592e+01 1.702456592e+01 2.06 1.537629258e+01 1.537629258e+01 2.08 1.382752402e+01 1.382752402e+01 2.10 1.237278694e+01 1.237278694e+01 2.12 1.100689549e+01 1.100689549e+01 2.14 9.724936760e+00 9.724936760e+00 2.16 8.522256950e+00 8.522256950e+00 2.18 7.394448287e+00 7.394448287e+00 2.20 6.337336511e+00 6.337336511e+00 2.22 5.346968993e+00 5.346968993e+00 2.24 4.419603463e+00 4.419603463e+00 2.26 3.551697246e+00 3.551697246e+00 2.28 2.739897056e+00 2.739897056e+00 2.30 1.981029293e+00 1.981029293e+00 2.32 1.272090797e+00 1.272090797e+00 2.34 6.102400807e-01 6.102400807e-01 2.36 -7.211009165e-03 -7.211009165e-03 2.38 -5.828052328e-01 -5.828052328e-01 2.40 -1.118946637e+00 -1.118946637e+00 2.42 -1.617905407e+00 -1.617905407e+00 2.44 -2.081827611e+00 -2.081827611e+00 2.46 -2.512742526e+00 -2.512742526e+00 2.48 -2.912568717e+00 -2.912568717e+00 2.50 -3.283119818e+00 -3.283119818e+00 2.52 -3.626110009e+00 -3.626110009e+00 2.54 -3.943159233e+00 -3.943159233e+00 2.56 -4.235798145e+00 -4.235798145e+00 2.58 -4.505473253e+00 -4.505473253e+00 2.60 -4.753554134e+00 -4.753554134e+00 2.62 -4.981335391e+00 -4.981335391e+00 2.64 -5.190039099e+00 -5.190039099e+00 2.66 -5.380818675e+00 -5.380818675e+00 2.68 -5.554762557e+00 -5.554762557e+00 2.70 -5.712897701e+00 -5.712897701e+00 2.72 -5.856192891e+00 -5.856192891e+00 2.74 -5.985561882e+00 -5.985561882e+00 2.76 -6.101866089e+00 -6.101866089e+00 2.78 -6.205913204e+00 -6.205913204e+00 2.80 -6.298461464e+00 -6.298461464e+00 2.82 -6.380226020e+00 -6.380226020e+00 2.84 -6.451881367e+00 -6.451881367e+00 2.86 -6.514063552e+00 -6.514063552e+00 2.88 -6.567372270e+00 -6.567372270e+00 2.90 -6.612372840e+00 -6.612372840e+00 2.92 -6.649598085e+00 -6.649598085e+00 2.94 -6.679550117e+00 -6.679550117e+00 2.96 -6.702702019e+00 -6.702702019e+00 2.98 -6.719499768e+00 -6.719499768e+00 3.00 -6.730376880e+00 -6.730376880e+00 3.02 -6.735758605e+00 -6.735758605e+00 3.04 -6.736044594e+00 -6.736044594e+00 3.06 -6.731609067e+00 -6.731609067e+00 3.08 -6.722801650e+00 -6.722801650e+00 3.10 -6.709937253e+00 -6.709937253e+00 3.12 -6.693300361e+00 -6.693300361e+00 3.14 -6.673157655e+00 -6.673157655e+00 3.16 -6.649759448e+00 -6.649759448e+00 3.18 -6.623340638e+00 -6.623340638e+00 3.20 -6.594121628e+00 -6.594121628e+00 3.22 -6.562309181e+00 -6.562309181e+00 3.24 -6.528097230e+00 -6.528097230e+00 3.26 -6.491667642e+00 -6.491667642e+00 3.28 -6.453190942e+00 -6.453190942e+00 3.30 -6.412826993e+00 -6.412826993e+00 3.32 -6.370725635e+00 -6.370725635e+00 3.34 -6.327027290e+00 -6.327027290e+00 3.36 -6.281863537e+00 -6.281863537e+00 3.38 -6.235357642e+00 -6.235357642e+00 3.40 -6.187625067e+00 -6.187625067e+00 3.42 -6.138773949e+00 -6.138773949e+00 3.44 -6.088905545e+00 -6.088905545e+00 3.46 -6.038114657e+00 -6.038114657e+00 3.48 -5.986490026e+00 -5.986490026e+00 3.50 -5.934114713e+00 -5.934114713e+00 3.52 -5.881066445e+00 -5.881066445e+00 3.54 -5.827417948e+00 -5.827417948e+00 3.56 -5.773237258e+00 -5.773237258e+00 3.58 -5.718588018e+00 -5.718588018e+00 3.60 -5.663529744e+00 -5.663529744e+00 3.62 -5.608118095e+00 -5.608118095e+00 3.64 -5.552405107e+00 -5.552405107e+00 3.66 -5.496439425e+00 -5.496439425e+00 3.68 -5.440266516e+00 -5.440266516e+00 3.70 -5.383928871e+00 -5.383928871e+00 3.72 -5.327466195e+00 -5.327466195e+00 3.74 -5.270915580e+00 -5.270915580e+00 3.76 -5.214311675e+00 -5.214311675e+00 3.78 -5.157686840e+00 -5.157686840e+00 3.80 -5.101071293e+00 -5.101071293e+00 3.82 -5.044493243e+00 -5.044493243e+00 3.84 -4.987979025e+00 -4.987979025e+00 3.86 -4.931553216e+00 -4.931553216e+00 3.88 -4.875238744e+00 -4.875238744e+00 3.90 -4.819057002e+00 -4.819057002e+00 3.92 -4.763027939e+00 -4.763027939e+00 3.94 -4.707170154e+00 -4.707170154e+00 3.96 -4.651500984e+00 -4.651500984e+00 3.98 -4.596036585e+00 -4.596036585e+00 4.00 -4.540792003e+00 -4.540792003e+00 4.02 -4.485781249e+00 -4.485781249e+00 4.04 -4.431017363e+00 -4.431017363e+00 4.06 -4.376512476e+00 -4.376512476e+00 4.08 -4.322277866e+00 -4.322277866e+00 4.10 -4.268324014e+00 -4.268324014e+00 4.12 -4.214660651e+00 -4.214660651e+00 4.14 -4.161296807e+00 -4.161296807e+00 4.16 -4.108240854e+00 -4.108240854e+00 4.18 -4.055500546e+00 -4.055500546e+00 4.20 -4.003083058e+00 -4.003083058e+00 4.22 -3.950995020e+00 -3.950995020e+00 4.24 -3.899242551e+00 -3.899242551e+00 4.26 -3.846770914e+00 -3.846770914e+00 4.28 -3.771799693e+00 -3.771799693e+00 4.30 -3.608605668e+00 -3.608605668e+00 4.32 -3.307806555e+00 -3.307806555e+00 4.34 -3.178342731e+00 -3.178342731e+00 4.36 -3.135875137e+00 -3.135875137e+00 4.38 -3.093660752e+00 -3.093660752e+00 4.40 -3.051700488e+00 -3.051700488e+00 4.42 -3.009995102e+00 -3.009995102e+00 4.44 -2.968545209e+00 -2.968545209e+00 4.46 -2.927351291e+00 -2.927351291e+00 4.48 -2.886413710e+00 -2.886413710e+00 4.50 -2.845732722e+00 -2.845732722e+00 4.52 -2.805308485e+00 -2.805308485e+00 4.54 -2.765141072e+00 -2.765141072e+00 4.56 -2.725230480e+00 -2.725230480e+00 4.58 -2.685576641e+00 -2.685576641e+00 4.60 -2.646179434e+00 -2.646179434e+00 4.62 -2.607038691e+00 -2.607038691e+00 4.64 -2.568154213e+00 -2.568154213e+00 4.66 -2.529525775e+00 -2.529525775e+00 4.68 -2.491153139e+00 -2.491153139e+00 4.70 -2.453036068e+00 -2.453036068e+00 4.72 -2.415174328e+00 -2.415174328e+00 4.74 -2.377567710e+00 -2.377567710e+00 4.76 -2.340216033e+00 -2.340216033e+00 4.78 -2.303119158e+00 -2.303119158e+00 4.80 -2.266277004e+00 -2.266277004e+00 4.82 -2.229689553e+00 -2.229689553e+00 4.84 -2.193356871e+00 -2.193356871e+00 4.86 -2.157279112e+00 -2.157279112e+00 4.88 -2.121456540e+00 -2.121456540e+00 4.90 -2.085889537e+00 -2.085889537e+00 4.92 -2.046256343e+00 -2.046256343e+00 4.94 -1.947462813e+00 -1.947462813e+00 4.96 -1.642239688e+00 -1.642239688e+00 4.98 -9.210700748e-01 -9.210700748e-01 5.00 -1.204478695e-21 -1.204866463e-21 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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