# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Wu-Y-Yan-G-Yu-P-et-al--Hf-Nb-Zr-Ti-Ta # implementation = 2026--Wu-Y--Hf-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = Hf2NbTa # 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 2026-06-16 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 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 4.089968166e+02 4.089968166e+02 1.28 3.810387473e+02 3.810387473e+02 1.30 3.550743260e+02 3.550743260e+02 1.32 3.309372773e+02 3.309372773e+02 1.34 3.084776825e+02 3.084776825e+02 1.36 2.875637434e+02 2.875637434e+02 1.38 2.680753100e+02 2.680753100e+02 1.40 2.499013755e+02 2.499013755e+02 1.42 2.329430712e+02 2.329430712e+02 1.44 2.171135027e+02 2.171135027e+02 1.46 2.023353223e+02 2.023353223e+02 1.48 1.885375218e+02 1.885375218e+02 1.50 1.756530991e+02 1.756530991e+02 1.52 1.636159936e+02 1.636159936e+02 1.54 1.523629827e+02 1.523629827e+02 1.56 1.418362851e+02 1.418362851e+02 1.58 1.319835258e+02 1.319835258e+02 1.60 1.227557474e+02 1.227557474e+02 1.62 1.141090287e+02 1.141090287e+02 1.64 1.060045146e+02 1.060045146e+02 1.66 9.840890063e+01 9.840890063e+01 1.68 9.129345185e+01 9.129345185e+01 1.70 8.463412092e+01 8.463412092e+01 1.72 7.841583989e+01 7.841583989e+01 1.74 7.261494651e+01 7.261494651e+01 1.76 6.720312632e+01 6.720312632e+01 1.78 6.215236960e+01 6.215236960e+01 1.80 5.743638157e+01 5.743638157e+01 1.82 5.303131288e+01 5.303131288e+01 1.84 4.891608973e+01 4.891608973e+01 1.86 4.507212285e+01 4.507212285e+01 1.88 4.148279075e+01 4.148279075e+01 1.90 3.813301521e+01 3.813301521e+01 1.92 3.500831377e+01 3.500831377e+01 1.94 3.209457736e+01 3.209457736e+01 1.96 2.937793900e+01 2.937793900e+01 1.98 2.684482095e+01 2.684482095e+01 2.00 2.448179399e+01 2.448179399e+01 2.02 2.227572317e+01 2.227572317e+01 2.04 2.021393799e+01 2.021393799e+01 2.06 1.828498015e+01 1.828498015e+01 2.08 1.647871872e+01 1.647871872e+01 2.10 1.478645790e+01 1.478645790e+01 2.12 1.320085779e+01 1.320085779e+01 2.14 1.171557807e+01 1.171557807e+01 2.16 1.032539273e+01 1.032539273e+01 2.18 9.025747737e+00 9.025747737e+00 2.20 7.812480801e+00 7.812480801e+00 2.22 6.681441832e+00 6.681441832e+00 2.24 5.628347677e+00 5.628347677e+00 2.26 4.648619019e+00 4.648619019e+00 2.28 3.737681611e+00 3.737681611e+00 2.30 2.890961450e+00 2.890961450e+00 2.32 2.103813948e+00 2.103813948e+00 2.34 1.371672145e+00 1.371672145e+00 2.36 6.902646747e-01 6.902646747e-01 2.38 5.568948624e-02 5.568948624e-02 2.40 -5.353365199e-01 -5.353365199e-01 2.42 -1.085646641e+00 -1.085646641e+00 2.44 -1.597690705e+00 -1.597690705e+00 2.46 -2.073655233e+00 -2.073655233e+00 2.48 -2.515582457e+00 -2.515582457e+00 2.50 -2.925483012e+00 -2.925483012e+00 2.52 -3.305425937e+00 -3.305425937e+00 2.54 -3.657577985e+00 -3.657577985e+00 2.56 -3.984168815e+00 -3.984168815e+00 2.58 -4.287348719e+00 -4.287348719e+00 2.60 -4.569227702e+00 -4.569227702e+00 2.62 -4.831454278e+00 -4.831454278e+00 2.64 -5.075307828e+00 -5.075307828e+00 2.66 -5.301602970e+00 -5.301602970e+00 2.68 -5.510777592e+00 -5.510777592e+00 2.70 -5.703103073e+00 -5.703103073e+00 2.72 -5.878920033e+00 -5.878920033e+00 2.74 -6.038720822e+00 -6.038720822e+00 2.76 -6.183347163e+00 -6.183347163e+00 2.78 -6.313616843e+00 -6.313616843e+00 2.80 -6.430036639e+00 -6.430036639e+00 2.82 -6.533169813e+00 -6.533169813e+00 2.84 -6.622395332e+00 -6.622395332e+00 2.86 -6.698369456e+00 -6.698369456e+00 2.88 -6.762389359e+00 -6.762389359e+00 2.90 -6.815610874e+00 -6.815610874e+00 2.92 -6.859002291e+00 -6.859002291e+00 2.94 -6.893277786e+00 -6.893277786e+00 2.96 -6.918974503e+00 -6.918974503e+00 2.98 -6.936570360e+00 -6.936570360e+00 3.00 -6.946425332e+00 -6.946425332e+00 3.02 -6.949076931e+00 -6.949076931e+00 3.04 -6.945163873e+00 -6.945163873e+00 3.06 -6.934936727e+00 -6.934936727e+00 3.08 -6.918453437e+00 -6.918453437e+00 3.10 -6.895521328e+00 -6.895521328e+00 3.12 -6.866041783e+00 -6.866041783e+00 3.14 -6.829918022e+00 -6.829918022e+00 3.16 -6.787062442e+00 -6.787062442e+00 3.18 -6.737408476e+00 -6.737408476e+00 3.20 -6.680927007e+00 -6.680927007e+00 3.22 -6.617644982e+00 -6.617644982e+00 3.24 -6.547664052e+00 -6.547664052e+00 3.26 -6.471174433e+00 -6.471174433e+00 3.28 -6.388462047e+00 -6.388462047e+00 3.30 -6.299907803e+00 -6.299907803e+00 3.32 -6.205983648e+00 -6.205983648e+00 3.34 -6.107229920e+00 -6.107229920e+00 3.36 -6.004346569e+00 -6.004346569e+00 3.38 -5.898061134e+00 -5.898061134e+00 3.40 -5.789226435e+00 -5.789226435e+00 3.42 -5.678772006e+00 -5.678772006e+00 3.44 -5.567651633e+00 -5.567651633e+00 3.46 -5.456767048e+00 -5.456767048e+00 3.48 -5.346883454e+00 -5.346883454e+00 3.50 -5.238562659e+00 -5.238562659e+00 3.52 -5.132130203e+00 -5.132130203e+00 3.54 -5.027682325e+00 -5.027682325e+00 3.56 -4.925123966e+00 -4.925123966e+00 3.58 -4.824222918e+00 -4.824222918e+00 3.60 -4.724666056e+00 -4.724666056e+00 3.62 -4.626107467e+00 -4.626107467e+00 3.64 -4.528204745e+00 -4.528204745e+00 3.66 -4.430642634e+00 -4.430642634e+00 3.68 -4.333146142e+00 -4.333146142e+00 3.70 -4.235486305e+00 -4.235486305e+00 3.72 -4.137482103e+00 -4.137482103e+00 3.74 -4.039002164e+00 -4.039002164e+00 3.76 -3.939969301e+00 -3.939969301e+00 3.78 -3.840369544e+00 -3.840369544e+00 3.80 -3.740263432e+00 -3.740263432e+00 3.82 -3.639794397e+00 -3.639794397e+00 3.84 -3.539190426e+00 -3.539190426e+00 3.86 -3.438710268e+00 -3.438710268e+00 3.88 -3.338814694e+00 -3.338814694e+00 3.90 -3.239848784e+00 -3.239848784e+00 3.92 -3.142232145e+00 -3.142232145e+00 3.94 -3.046388050e+00 -3.046388050e+00 3.96 -2.952732680e+00 -2.952732680e+00 3.98 -2.861666050e+00 -2.861666050e+00 4.00 -2.773561949e+00 -2.773561949e+00 4.02 -2.688769696e+00 -2.688769696e+00 4.04 -2.607380771e+00 -2.607380771e+00 4.06 -2.529960300e+00 -2.529960300e+00 4.08 -2.456435180e+00 -2.456435180e+00 4.10 -2.386833036e+00 -2.386833036e+00 4.12 -2.321090903e+00 -2.321090903e+00 4.14 -2.259066645e+00 -2.259066645e+00 4.16 -2.200556423e+00 -2.200556423e+00 4.18 -2.145314734e+00 -2.145314734e+00 4.20 -2.093073806e+00 -2.093073806e+00 4.22 -2.043560128e+00 -2.043560128e+00 4.24 -1.996507135e+00 -1.996507135e+00 4.26 -1.951663963e+00 -1.951663963e+00 4.28 -1.908800568e+00 -1.908800568e+00 4.30 -1.867710175e+00 -1.867710175e+00 4.32 -1.828209844e+00 -1.828209844e+00 4.34 -1.790139636e+00 -1.790139636e+00 4.36 -1.753360958e+00 -1.753360958e+00 4.38 -1.717754555e+00 -1.717754555e+00 4.40 -1.683218264e+00 -1.683218264e+00 4.42 -1.649664674e+00 -1.649664674e+00 4.44 -1.617018958e+00 -1.617018958e+00 4.46 -1.585216917e+00 -1.585216917e+00 4.48 -1.554203226e+00 -1.554203226e+00 4.50 -1.523929967e+00 -1.523929967e+00 4.52 -1.494355455e+00 -1.494355455e+00 4.54 -1.465443241e+00 -1.465443241e+00 4.56 -1.437161298e+00 -1.437161298e+00 4.58 -1.409481360e+00 -1.409481360e+00 4.60 -1.382378374e+00 -1.382378374e+00 4.62 -1.355830014e+00 -1.355830014e+00 4.64 -1.329816284e+00 -1.329816284e+00 4.66 -1.304319185e+00 -1.304319185e+00 4.68 -1.279322412e+00 -1.279322412e+00 4.70 -1.254811151e+00 -1.254811151e+00 4.72 -1.230680298e+00 -1.230680298e+00 4.74 -1.207116347e+00 -1.207116347e+00 4.76 -1.183997035e+00 -1.183997035e+00 4.78 -1.161311993e+00 -1.161311993e+00 4.80 -1.139051388e+00 -1.139051388e+00 4.82 -1.117205844e+00 -1.117205844e+00 4.84 -1.095766370e+00 -1.095766370e+00 4.86 -1.074724295e+00 -1.074724295e+00 4.88 -1.054071214e+00 -1.054071214e+00 4.90 -1.033798928e+00 -1.033798928e+00 4.92 -1.013899403e+00 -1.013899403e+00 4.94 -9.943647145e-01 -9.943647145e-01 4.96 -9.751870036e-01 -9.751870036e-01 4.98 -9.563584322e-01 -9.563584322e-01 5.00 -9.378711344e-01 -9.378711344e-01 5.02 -9.197171697e-01 -9.197171697e-01 5.04 -9.018884707e-01 -9.018884707e-01 5.06 -8.843767927e-01 -8.843767927e-01 5.08 -8.671736547e-01 -8.671736547e-01 5.10 -8.502702813e-01 -8.502702813e-01 5.12 -8.336575364e-01 -8.336575364e-01 5.14 -8.173258584e-01 -8.173258584e-01 5.16 -8.012651849e-01 -8.012651849e-01 5.18 -7.854648826e-01 -7.854648826e-01 5.20 -7.699136692e-01 -7.699136692e-01 5.22 -7.545995442e-01 -7.545995442e-01 5.24 -7.395097166e-01 -7.395097166e-01 5.26 -7.246305537e-01 -7.246305537e-01 5.28 -7.099475361e-01 -7.099475361e-01 5.30 -6.954452511e-01 -6.954452511e-01 5.32 -6.811074136e-01 -6.811074136e-01 5.34 -6.669169509e-01 -6.669169509e-01 5.36 -6.528561481e-01 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-3.293449444e-01 -3.293449444e-01 5.90 -3.208719018e-01 -3.208719018e-01 5.92 -3.127548089e-01 -3.127548089e-01 5.94 -3.049646474e-01 -3.049646474e-01 5.96 -2.974711222e-01 -2.974711222e-01 5.98 -2.902434943e-01 -2.902434943e-01 6.00 -2.832512030e-01 -2.832512030e-01