# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Zhou-X-W-Bartelt-N-C-Sills-R-B--Pd-H-He # implementation = 2021--Zhou-X-W--Pd-H-He--LAMMPS--ipr1 # composition = HePd # 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 2025-12-17 r B4--ZnS--wurtzit B4--ZnS--wurtzit 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 1.689817984e+02 1.689817984e+02 0.82 1.540273114e+02 1.540273114e+02 0.84 1.403832596e+02 1.403832596e+02 0.86 1.279322429e+02 1.279322429e+02 0.88 1.165602319e+02 1.165602319e+02 0.90 1.061958119e+02 1.061958119e+02 0.92 9.674671215e+01 9.674671215e+01 0.94 8.812735531e+01 8.812735531e+01 0.96 8.028789543e+01 8.028789543e+01 0.98 7.317131264e+01 7.317131264e+01 1.00 6.669984714e+01 6.669984714e+01 1.02 6.082272180e+01 6.082272180e+01 1.04 5.553535544e+01 5.553535544e+01 1.06 5.081421334e+01 5.081421334e+01 1.08 4.644661846e+01 4.644661846e+01 1.10 4.234878935e+01 4.234878935e+01 1.12 3.851230105e+01 3.851230105e+01 1.14 3.492947452e+01 3.492947452e+01 1.16 3.157689854e+01 3.157689854e+01 1.18 2.842981645e+01 2.842981645e+01 1.20 2.547187955e+01 2.547187955e+01 1.22 2.269891420e+01 2.269891420e+01 1.24 2.010911670e+01 2.010911670e+01 1.26 1.769282360e+01 1.769282360e+01 1.28 1.548100064e+01 1.548100064e+01 1.30 1.352789458e+01 1.352789458e+01 1.32 1.179637839e+01 1.179637839e+01 1.34 1.025906201e+01 1.025906201e+01 1.36 8.900834026e+00 8.900834026e+00 1.38 7.701809214e+00 7.701809214e+00 1.40 6.644614289e+00 6.644614289e+00 1.42 5.712921091e+00 5.712921091e+00 1.44 4.892824336e+00 4.892824336e+00 1.46 4.168749255e+00 4.168749255e+00 1.48 3.524521489e+00 3.524521489e+00 1.50 2.952616540e+00 2.952616540e+00 1.52 2.445159010e+00 2.445159010e+00 1.54 1.997218061e+00 1.997218061e+00 1.56 1.604477624e+00 1.604477624e+00 1.58 1.262297219e+00 1.262297219e+00 1.60 9.656167206e-01 9.656167206e-01 1.62 7.509016244e-01 7.509016244e-01 1.64 6.243566483e-01 6.243566483e-01 1.66 5.382526505e-01 5.382526505e-01 1.68 4.611405896e-01 4.611405896e-01 1.70 3.785648860e-01 3.785648860e-01 1.72 2.863737882e-01 2.863737882e-01 1.74 1.928512256e-01 1.928512256e-01 1.76 1.014913141e-01 1.014913141e-01 1.78 1.647955480e-02 1.647955480e-02 1.80 -5.856913497e-02 -5.856913497e-02 1.82 -1.209741369e-01 -1.209741369e-01 1.84 -1.695780543e-01 -1.695780543e-01 1.86 -2.055212848e-01 -2.055212848e-01 1.88 -2.335361469e-01 -2.335361469e-01 1.90 -2.588988921e-01 -2.588988921e-01 1.92 -2.760792919e-01 -2.760792919e-01 1.94 -2.883712138e-01 -2.883712138e-01 1.96 -2.970783454e-01 -2.970783454e-01 1.98 -3.029639596e-01 -3.029639596e-01 2.00 -3.066279586e-01 -3.066279586e-01 2.02 -3.076961774e-01 -3.076961774e-01 2.04 -3.053276275e-01 -3.053276275e-01 2.06 -2.994622519e-01 -2.994622519e-01 2.08 -2.900397764e-01 -2.900397764e-01 2.10 -2.772355431e-01 -2.772355431e-01 2.12 -2.614005471e-01 -2.614005471e-01 2.14 -2.429570631e-01 -2.429570631e-01 2.16 -2.223486288e-01 -2.223486288e-01 2.18 -1.999162178e-01 -1.999162178e-01 2.20 -1.759119012e-01 -1.759119012e-01 2.22 -1.505532890e-01 -1.505532890e-01 2.24 -1.241084288e-01 -1.241084288e-01 2.26 -9.698728641e-02 -9.698728641e-02 2.28 -6.989036887e-02 -6.989036887e-02 2.30 -4.389760056e-02 -4.389760056e-02 2.32 -1.990074237e-02 -1.990074237e-02 2.34 5.010422358e-03 5.010422358e-03 2.36 3.036847096e-02 3.036847096e-02 2.38 5.611941857e-02 5.611941857e-02 2.40 8.219119925e-02 8.219119925e-02 2.42 1.084699842e-01 1.084699842e-01 2.44 1.347835306e-01 1.347835306e-01 2.46 1.608744041e-01 1.608744041e-01 2.48 1.864150612e-01 1.864150612e-01 2.50 2.110806508e-01 2.110806508e-01 2.52 2.345875759e-01 2.345875759e-01 2.54 2.567772890e-01 2.567772890e-01 2.56 2.775935128e-01 2.775935128e-01 2.58 2.970994249e-01 2.970994249e-01 2.60 3.153979025e-01 3.153979025e-01 2.62 3.325943863e-01 3.325943863e-01 2.64 3.487609565e-01 3.487609565e-01 2.66 3.639687345e-01 3.639687345e-01 2.68 3.781096826e-01 3.781096826e-01 2.70 3.912245043e-01 3.912245043e-01 2.72 4.033082770e-01 4.033082770e-01 2.74 4.143803535e-01 4.143803535e-01 2.76 4.244832616e-01 4.244832616e-01 2.78 4.336734214e-01 4.336734214e-01 2.80 4.420046753e-01 4.420046753e-01 2.82 4.495160234e-01 4.495160234e-01 2.84 4.562232089e-01 4.562232089e-01 2.86 4.621180397e-01 4.621180397e-01 2.88 4.671702839e-01 4.671702839e-01 2.90 4.713333013e-01 4.713333013e-01 2.92 4.745485171e-01 4.745485171e-01 2.94 4.767512375e-01 4.767512375e-01 2.96 4.778722928e-01 4.778722928e-01 2.98 4.778397430e-01 4.778397430e-01 3.00 4.765788198e-01 4.765788198e-01 3.02 4.740118045e-01 4.740118045e-01 3.04 4.700570698e-01 4.700570698e-01 3.06 4.646308670e-01 4.646308670e-01 3.08 4.576487991e-01 4.576487991e-01 3.10 4.490310126e-01 4.490310126e-01 3.12 4.387106526e-01 4.387106526e-01 3.14 4.266421428e-01 4.266421428e-01 3.16 4.128102154e-01 4.128102154e-01 3.18 3.972335947e-01 3.972335947e-01 3.20 3.799550973e-01 3.799550973e-01 3.22 3.610042650e-01 3.610042650e-01 3.24 3.403119647e-01 3.403119647e-01 3.26 3.175493774e-01 3.175493774e-01 3.28 2.927887318e-01 2.927887318e-01 3.30 2.695335781e-01 2.695335781e-01 3.32 2.473077913e-01 2.473077913e-01 3.34 2.265070765e-01 2.265070765e-01 3.36 2.074493060e-01 2.074493060e-01 3.38 1.903508420e-01 1.903508420e-01 3.40 1.753155378e-01 1.753155378e-01 3.42 1.623371234e-01 1.623371234e-01 3.44 1.513133254e-01 1.513133254e-01 3.46 1.420682468e-01 1.420682468e-01 3.48 1.343786196e-01 1.343786196e-01 3.50 1.279997637e-01 1.279997637e-01 3.52 1.226879760e-01 1.226879760e-01 3.54 1.182173947e-01 1.182173947e-01 3.56 1.143907089e-01 1.143907089e-01 3.58 1.110441760e-01 1.110441760e-01 3.60 1.080480848e-01 1.080480848e-01 3.62 1.053040671e-01 1.053040671e-01 3.64 1.027406242e-01 1.027406242e-01 3.66 1.003079535e-01 1.003079535e-01 3.68 9.797305119e-02 9.797305119e-02 3.70 9.571502628e-02 9.571502628e-02 3.72 9.352160190e-02 9.352160190e-02 3.74 9.138614481e-02 9.138614481e-02 3.76 8.930548079e-02 8.930548079e-02 3.78 8.727830811e-02 8.727830811e-02 3.80 8.530412280e-02 8.530412280e-02 3.82 8.338248159e-02 8.338248159e-02 3.84 8.151265839e-02 8.151265839e-02 3.86 7.969345462e-02 7.969345462e-02 3.88 7.792321237e-02 7.792321237e-02 3.90 7.619993258e-02 7.619993258e-02 3.92 7.452142948e-02 7.452142948e-02 3.94 7.288548153e-02 7.288548153e-02 3.96 7.128995809e-02 7.128995809e-02 3.98 6.973290878e-02 6.973290878e-02 4.00 6.821260535e-02 6.821260535e-02 4.02 6.672754899e-02 6.672754899e-02 4.04 6.527645134e-02 6.527645134e-02 4.06 6.385820260e-02 6.385820260e-02 4.08 6.247183228e-02 6.247183228e-02 4.10 6.111647709e-02 6.111647709e-02 4.12 5.979135151e-02 5.979135151e-02 4.14 5.849572653e-02 5.849572653e-02 4.16 5.722891338e-02 5.722891338e-02 4.18 5.599025240e-02 5.599025240e-02 4.20 5.477910123e-02 5.477910123e-02 4.22 5.359485300e-02 5.359485300e-02 4.24 5.243689441e-02 5.243689441e-02 4.26 5.130463695e-02 5.130463695e-02 4.28 5.019750555e-02 5.019750555e-02 4.30 4.911493763e-02 4.911493763e-02 4.32 4.805638304e-02 4.805638304e-02 4.34 4.702130368e-02 4.702130368e-02 4.36 4.600956154e-02 4.600956154e-02 4.38 4.502086419e-02 4.502086419e-02 4.40 4.405420286e-02 4.405420286e-02 4.42 4.310862265e-02 4.310862265e-02 4.44 4.218322437e-02 4.218322437e-02 4.46 4.127716123e-02 4.127716123e-02 4.48 4.038958236e-02 4.038958236e-02 4.50 3.951844654e-02 3.951844654e-02 4.52 3.866454563e-02 3.866454563e-02 4.54 3.782978392e-02 3.782978392e-02 4.56 3.701585347e-02 3.701585347e-02 4.58 3.622424898e-02 3.622424898e-02 4.60 3.545628132e-02 3.545628132e-02 4.62 3.471309077e-02 3.471309077e-02 4.64 3.399592184e-02 3.399592184e-02 4.66 3.330438475e-02 3.330438475e-02 4.68 3.263466757e-02 3.263466757e-02 4.70 3.198308020e-02 3.198308020e-02 4.72 3.134624729e-02 3.134624729e-02 4.74 3.072108768e-02 3.072108768e-02 4.76 3.010479510e-02 3.010479510e-02 4.78 2.949481984e-02 2.949481984e-02 4.80 2.888885169e-02 2.888885169e-02 4.82 2.828582043e-02 2.828582043e-02 4.84 2.768732393e-02 2.768732393e-02 4.86 2.709505574e-02 2.709505574e-02 4.88 2.651054734e-02 2.651054734e-02 4.90 2.593517900e-02 2.593517900e-02 4.92 2.537018978e-02 2.537018978e-02 4.94 2.481668724e-02 2.481668724e-02 4.96 2.427565625e-02 2.427565625e-02 4.98 2.374796751e-02 2.374796751e-02 5.00 2.323438542e-02 2.323438542e-02 5.02 2.273474485e-02 2.273474485e-02 5.04 2.224773056e-02 2.224773056e-02 5.06 2.177281501e-02 2.177281501e-02 5.08 2.130950767e-02 2.130950767e-02 5.10 2.085734364e-02 2.085734364e-02 5.12 2.041588234e-02 2.041588234e-02 5.14 1.998470610e-02 1.998470610e-02 5.16 1.956341899e-02 1.956341899e-02 5.18 1.915164554e-02 1.915164554e-02 5.20 1.874902963e-02 1.874902963e-02 5.22 1.835523354e-02 1.835523354e-02 5.24 1.796993682e-02 1.796993682e-02 5.26 1.759303369e-02 1.759303369e-02 5.28 1.722468462e-02 1.722468462e-02 5.30 1.686463117e-02 1.686463117e-02 5.32 1.651260973e-02 1.651260973e-02 5.34 1.616836798e-02 1.616836798e-02 5.36 1.583166422e-02 1.583166422e-02 5.38 1.550226684e-02 1.550226684e-02 5.40 1.517995350e-02 1.517995350e-02 5.42 1.486451056e-02 1.486451056e-02 5.44 1.455573203e-02 1.455573203e-02 5.46 1.425341885e-02 1.425341885e-02 5.48 1.395737739e-02 1.395737739e-02 5.50 1.366741824e-02 1.366741824e-02 5.52 1.338335388e-02 1.338335388e-02 5.54 1.310499652e-02 1.310499652e-02 5.56 1.283215209e-02 1.283215209e-02 5.58 1.256464545e-02 1.256464545e-02 5.60 1.230233839e-02 1.230233839e-02 5.62 1.204506894e-02 1.204506894e-02 5.64 1.179264047e-02 1.179264047e-02 5.66 1.154481271e-02 1.154481271e-02 5.68 1.130129105e-02 1.130129105e-02 5.70 1.106171458e-02 1.106171458e-02 5.72 1.082564307e-02 1.082564307e-02 5.74 1.059254323e-02 1.059254323e-02 5.76 1.036177584e-02 1.036177584e-02 5.78 1.013258383e-02 1.013258383e-02 5.80 9.904083855e-03 9.904083855e-03 5.82 9.675262429e-03 9.675262429e-03 5.84 9.444978696e-03 9.444978696e-03 5.86 9.211975916e-03 9.211975916e-03 5.88 8.974903241e-03 8.974903241e-03 5.90 8.732349619e-03 8.732349619e-03 5.92 8.482894610e-03 8.482894610e-03 5.94 8.225629420e-03 8.225629420e-03 5.96 7.959489802e-03 7.959489802e-03 5.98 7.683183769e-03 7.683183769e-03 6.00 7.395596345e-03 7.395596345e-03