# 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 = NbTi2Zr # 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 2.483780222e+02 2.483780222e+02 1.28 2.312144613e+02 2.312144613e+02 1.30 2.152593907e+02 2.152593907e+02 1.32 2.004114155e+02 2.004114155e+02 1.34 1.865846800e+02 1.865846800e+02 1.36 1.737066861e+02 1.737066861e+02 1.38 1.617139935e+02 1.617139935e+02 1.40 1.505479559e+02 1.505479559e+02 1.42 1.401508490e+02 1.401508490e+02 1.44 1.304667840e+02 1.304667840e+02 1.46 1.214434472e+02 1.214434472e+02 1.48 1.130302152e+02 1.130302152e+02 1.50 1.051758485e+02 1.051758485e+02 1.52 9.783215762e+01 9.783215762e+01 1.54 9.095793691e+01 9.095793686e+01 1.56 8.451945747e+01 8.451945747e+01 1.58 7.848847014e+01 7.848847014e+01 1.60 7.283882582e+01 7.283882582e+01 1.62 6.754511648e+01 6.754511648e+01 1.64 6.258426551e+01 6.258426551e+01 1.66 5.794223915e+01 5.794223915e+01 1.68 5.360350387e+01 5.360350387e+01 1.70 4.955069189e+01 4.955069189e+01 1.72 4.576761020e+01 4.576761020e+01 1.74 4.223882464e+01 4.223882464e+01 1.76 3.894778079e+01 3.894778079e+01 1.78 3.587674786e+01 3.587674786e+01 1.80 3.300806562e+01 3.300806562e+01 1.82 3.032604310e+01 3.032604310e+01 1.84 2.781798319e+01 2.781798319e+01 1.86 2.547350798e+01 2.547350798e+01 1.88 2.328348523e+01 2.328348523e+01 1.90 2.123896964e+01 2.123896964e+01 1.92 1.933099999e+01 1.933099999e+01 1.94 1.755042199e+01 1.755042199e+01 1.96 1.588827354e+01 1.588827354e+01 1.98 1.433627150e+01 1.433627150e+01 2.00 1.288686859e+01 1.288686859e+01 2.02 1.153295576e+01 1.153295576e+01 2.04 1.026766389e+01 1.026766389e+01 2.06 9.084506604e+00 9.084506604e+00 2.08 7.977923073e+00 7.977923073e+00 2.10 6.943340453e+00 6.943340453e+00 2.12 5.976897895e+00 5.976897895e+00 2.14 5.074820903e+00 5.074820903e+00 2.16 4.233118668e+00 4.233118668e+00 2.18 3.447519404e+00 3.447519404e+00 2.20 2.713890690e+00 2.713890690e+00 2.22 2.028704062e+00 2.028704062e+00 2.24 1.389264141e+00 1.389264141e+00 2.26 7.936029416e-01 7.936029416e-01 2.28 2.400222145e-01 2.400222145e-01 2.30 -2.730930058e-01 -2.730930058e-01 2.32 -7.477742114e-01 -7.477742114e-01 2.34 -1.186562544e+00 -1.186562544e+00 2.36 -1.592430240e+00 -1.592430240e+00 2.38 -1.968563080e+00 -1.968563080e+00 2.40 -2.317970872e+00 -2.317970872e+00 2.42 -2.643286052e+00 -2.643286052e+00 2.44 -2.946638699e+00 -2.946638699e+00 2.46 -3.229644026e+00 -3.229644026e+00 2.48 -3.493448708e+00 -3.493448708e+00 2.50 -3.738842545e+00 -3.738842545e+00 2.52 -3.966429559e+00 -3.966429559e+00 2.54 -4.176807388e+00 -4.176807388e+00 2.56 -4.370693086e+00 -4.370693086e+00 2.58 -4.548948446e+00 -4.548948446e+00 2.60 -4.712645566e+00 -4.712645566e+00 2.62 -4.862860670e+00 -4.862860670e+00 2.64 -5.000695995e+00 -5.000695995e+00 2.66 -5.127161110e+00 -5.127161110e+00 2.68 -5.243102801e+00 -5.243102801e+00 2.70 -5.349180042e+00 -5.349180042e+00 2.72 -5.445891877e+00 -5.445891877e+00 2.74 -5.533344698e+00 -5.533344698e+00 2.76 -5.611390969e+00 -5.611390969e+00 2.78 -5.680409838e+00 -5.680409838e+00 2.80 -5.740462492e+00 -5.740462492e+00 2.82 -5.791227823e+00 -5.791227823e+00 2.84 -5.833288304e+00 -5.833288304e+00 2.86 -5.867276065e+00 -5.867276065e+00 2.88 -5.893793152e+00 -5.893793152e+00 2.90 -5.913382533e+00 -5.913382533e+00 2.92 -5.926482229e+00 -5.926482229e+00 2.94 -5.933366138e+00 -5.933366138e+00 2.96 -5.934149023e+00 -5.934149023e+00 2.98 -5.928963198e+00 -5.928963198e+00 3.00 -5.917896936e+00 -5.917896936e+00 3.02 -5.901352503e+00 -5.901352503e+00 3.04 -5.879467593e+00 -5.879467593e+00 3.06 -5.852229891e+00 -5.852229891e+00 3.08 -5.819717302e+00 -5.819717302e+00 3.10 -5.781936138e+00 -5.781936138e+00 3.12 -5.738955079e+00 -5.738955079e+00 3.14 -5.690915737e+00 -5.690915737e+00 3.16 -5.638081745e+00 -5.638081745e+00 3.18 -5.580865917e+00 -5.580865917e+00 3.20 -5.519812320e+00 -5.519812320e+00 3.22 -5.455531433e+00 -5.455531433e+00 3.24 -5.388613819e+00 -5.388613819e+00 3.26 -5.319559108e+00 -5.319559108e+00 3.28 -5.248744610e+00 -5.248744610e+00 3.30 -5.176434116e+00 -5.176434116e+00 3.32 -5.102810158e+00 -5.102810158e+00 3.34 -5.028003140e+00 -5.028003140e+00 3.36 -4.952159929e+00 -4.952159929e+00 3.38 -4.875411929e+00 -4.875411929e+00 3.40 -4.797932304e+00 -4.797932304e+00 3.42 -4.719930150e+00 -4.719930150e+00 3.44 -4.641640808e+00 -4.641640808e+00 3.46 -4.563302144e+00 -4.563302144e+00 3.48 -4.485121561e+00 -4.485121561e+00 3.50 -4.407244854e+00 -4.407244854e+00 3.52 -4.329736202e+00 -4.329736202e+00 3.54 -4.252574974e+00 -4.252574974e+00 3.56 -4.175667969e+00 -4.175667969e+00 3.58 -4.098871864e+00 -4.098871864e+00 3.60 -4.022020314e+00 -4.022020314e+00 3.62 -3.944951416e+00 -3.944951416e+00 3.64 -3.867533911e+00 -3.867533911e+00 3.66 -3.789690657e+00 -3.789690657e+00 3.68 -3.711417830e+00 -3.711417830e+00 3.70 -3.632796497e+00 -3.632796497e+00 3.72 -3.553992877e+00 -3.553992877e+00 3.74 -3.475244336e+00 -3.475244336e+00 3.76 -3.396832529e+00 -3.396832529e+00 3.78 -3.319049389e+00 -3.319049389e+00 3.80 -3.242164635e+00 -3.242164635e+00 3.82 -3.166402547e+00 -3.166402547e+00 3.84 -3.091931947e+00 -3.091931947e+00 3.86 -3.018852807e+00 -3.018852807e+00 3.88 -2.947271228e+00 -2.947271228e+00 3.90 -2.877209735e+00 -2.877209735e+00 3.92 -2.808693943e+00 -2.808693943e+00 3.94 -2.741744693e+00 -2.741744693e+00 3.96 -2.676387357e+00 -2.676387357e+00 3.98 -2.612657887e+00 -2.612657887e+00 4.00 -2.550605090e+00 -2.550605090e+00 4.02 -2.490292570e+00 -2.490292570e+00 4.04 -2.431733748e+00 -2.431733748e+00 4.06 -2.375079959e+00 -2.375079959e+00 4.08 -2.320318530e+00 -2.320318530e+00 4.10 -2.267460668e+00 -2.267460668e+00 4.12 -2.216484756e+00 -2.216484756e+00 4.14 -2.167336415e+00 -2.167336415e+00 4.16 -2.119933150e+00 -2.119933150e+00 4.18 -2.074171883e+00 -2.074171883e+00 4.20 -2.029937408e+00 -2.029937408e+00 4.22 -1.987110227e+00 -1.987110227e+00 4.24 -1.945572883e+00 -1.945572883e+00 4.26 -1.905214514e+00 -1.905214514e+00 4.28 -1.865933694e+00 -1.865933694e+00 4.30 -1.827639956e+00 -1.827639956e+00 4.32 -1.790254348e+00 -1.790254348e+00 4.34 -1.753709254e+00 -1.753709254e+00 4.36 -1.717947743e+00 -1.717947743e+00 4.38 -1.682922646e+00 -1.682922646e+00 4.40 -1.648595439e+00 -1.648595439e+00 4.42 -1.614934995e+00 -1.614934995e+00 4.44 -1.581916355e+00 -1.581916355e+00 4.46 -1.549519548e+00 -1.549519548e+00 4.48 -1.517728481e+00 -1.517728481e+00 4.50 -1.486529975e+00 -1.486529975e+00 4.52 -1.455912954e+00 -1.455912954e+00 4.54 -1.425867771e+00 -1.425867771e+00 4.56 -1.396385690e+00 -1.396385690e+00 4.58 -1.367458476e+00 -1.367458476e+00 4.60 -1.339078113e+00 -1.339078113e+00 4.62 -1.311236586e+00 -1.311236586e+00 4.64 -1.283925740e+00 -1.283925740e+00 4.66 -1.257137174e+00 -1.257137174e+00 4.68 -1.230862176e+00 -1.230862176e+00 4.70 -1.205091685e+00 -1.205091685e+00 4.72 -1.179786397e+00 -1.179786397e+00 4.74 -1.155001559e+00 -1.155001559e+00 4.76 -1.130690290e+00 -1.130690290e+00 4.78 -1.106841830e+00 -1.106841830e+00 4.80 -1.083444766e+00 -1.083444766e+00 4.82 -1.060486971e+00 -1.060486971e+00 4.84 -1.037955529e+00 -1.037955529e+00 4.86 -1.015836644e+00 -1.015836644e+00 4.88 -9.941155477e-01 -9.941155477e-01 4.90 -9.727764048e-01 -9.727764048e-01 4.92 -9.518022175e-01 -9.518022175e-01 4.94 -9.311747630e-01 -9.311747630e-01 4.96 -9.108745508e-01 -9.108745508e-01 4.98 -8.908808566e-01 -8.908808566e-01 5.00 -8.711718292e-01 -8.711718292e-01 5.02 -8.517247341e-01 -8.517247341e-01 5.04 -8.325163564e-01 -8.325163564e-01 5.06 -8.135236107e-01 -8.135236107e-01 5.08 -7.947244093e-01 -7.947244093e-01 5.10 -7.760987666e-01 -7.760987666e-01 5.12 -7.576302081e-01 -7.576302081e-01 5.14 -7.393073033e-01 -7.393073033e-01 5.16 -7.211253601e-01 -7.211253601e-01 5.18 -7.030878736e-01 -7.030878736e-01 5.20 -6.852077042e-01 -6.852077042e-01 5.22 -6.675074244e-01 -6.675074244e-01 5.24 -6.500188227e-01 -6.500188227e-01 5.26 -6.327811822e-01 -6.327811822e-01 5.28 -6.158385200e-01 -6.158385200e-01 5.30 -5.992359758e-01 -5.992359758e-01 5.32 -5.830157628e-01 -5.830157628e-01 5.34 -5.672134086e-01 -5.672134086e-01 5.36 -5.518545882e-01 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-2.552391268e-01 -2.552391268e-01 5.90 -2.459150651e-01 -2.459150651e-01 5.92 -2.366148114e-01 -2.366148114e-01 5.94 -2.273211855e-01 -2.273211855e-01 5.96 -2.180236057e-01 -2.180236057e-01 5.98 -2.087199514e-01 -2.087199514e-01 6.00 -1.994180051e-01 -1.994180051e-01