# 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 = HPd # 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 1.908476472e+02 1.908476472e+02 0.82 1.737566210e+02 1.737566210e+02 0.84 1.583093580e+02 1.583093580e+02 0.86 1.442469163e+02 1.442469163e+02 0.88 1.315925853e+02 1.315925853e+02 0.90 1.201178724e+02 1.201178724e+02 0.92 1.096309215e+02 1.096309215e+02 0.94 1.000873414e+02 1.000873414e+02 0.96 9.138035329e+01 9.138035329e+01 0.98 8.338448655e+01 8.338448655e+01 1.00 7.599244134e+01 7.599244134e+01 1.02 6.916946330e+01 6.916946330e+01 1.04 6.288520554e+01 6.288520554e+01 1.06 5.709351163e+01 5.709351163e+01 1.08 5.174653353e+01 5.174653353e+01 1.10 4.676668273e+01 4.676668273e+01 1.12 4.209616739e+01 4.209616739e+01 1.14 3.777695086e+01 3.777695086e+01 1.16 3.380202625e+01 3.380202625e+01 1.18 3.012351322e+01 3.012351322e+01 1.20 2.673589449e+01 2.673589449e+01 1.22 2.362438740e+01 2.362438740e+01 1.24 2.073420143e+01 2.073420143e+01 1.26 1.803206593e+01 1.803206593e+01 1.28 1.551642764e+01 1.551642764e+01 1.30 1.322799652e+01 1.322799652e+01 1.32 1.121730196e+01 1.121730196e+01 1.34 9.438671274e+00 9.438671274e+00 1.36 7.859855347e+00 7.859855347e+00 1.38 6.463299347e+00 6.463299347e+00 1.40 5.217916802e+00 5.217916802e+00 1.42 4.107161449e+00 4.107161449e+00 1.44 3.122317036e+00 3.122317036e+00 1.46 2.254203811e+00 2.254203811e+00 1.48 1.487206172e+00 1.487206172e+00 1.50 8.020194499e-01 8.020194499e-01 1.52 1.919625236e-01 1.919625236e-01 1.54 -3.403087100e-01 -3.403087100e-01 1.56 -7.970005184e-01 -7.970005184e-01 1.58 -1.187520708e+00 -1.187520708e+00 1.60 -1.524306806e+00 -1.524306806e+00 1.62 -1.811630536e+00 -1.811630536e+00 1.64 -2.058261980e+00 -2.058261980e+00 1.66 -2.268385052e+00 -2.268385052e+00 1.68 -2.444336690e+00 -2.444336690e+00 1.70 -2.592005432e+00 -2.592005432e+00 1.72 -2.719271359e+00 -2.719271359e+00 1.74 -2.822968598e+00 -2.822968598e+00 1.76 -2.905008107e+00 -2.905008107e+00 1.78 -2.967309178e+00 -2.967309178e+00 1.80 -3.013459900e+00 -3.013459900e+00 1.82 -3.045972950e+00 -3.045972950e+00 1.84 -3.066265982e+00 -3.066265982e+00 1.86 -3.076222801e+00 -3.076222801e+00 1.88 -3.079644571e+00 -3.079644571e+00 1.90 -3.080708130e+00 -3.080708130e+00 1.92 -3.071923584e+00 -3.071923584e+00 1.94 -3.055303063e+00 -3.055303063e+00 1.96 -3.031593993e+00 -3.031593993e+00 1.98 -3.001395295e+00 -3.001395295e+00 2.00 -2.965284284e+00 -2.965284284e+00 2.02 -2.922994559e+00 -2.922994559e+00 2.04 -2.873759521e+00 -2.873759521e+00 2.06 -2.818229252e+00 -2.818229252e+00 2.08 -2.757390620e+00 -2.757390620e+00 2.10 -2.692530389e+00 -2.692530389e+00 2.12 -2.624983469e+00 -2.624983469e+00 2.14 -2.555302560e+00 -2.555302560e+00 2.16 -2.483012662e+00 -2.483012662e+00 2.18 -2.407946180e+00 -2.407946180e+00 2.20 -2.329445992e+00 -2.329445992e+00 2.22 -2.247782125e+00 -2.247782125e+00 2.24 -2.164367760e+00 -2.164367760e+00 2.26 -2.080984789e+00 -2.080984789e+00 2.28 -1.999524661e+00 -1.999524661e+00 2.30 -1.921684402e+00 -1.921684402e+00 2.32 -1.847518470e+00 -1.847518470e+00 2.34 -1.773558716e+00 -1.773558716e+00 2.36 -1.700204158e+00 -1.700204158e+00 2.38 -1.627687751e+00 -1.627687751e+00 2.40 -1.556222837e+00 -1.556222837e+00 2.42 -1.486016537e+00 -1.486016537e+00 2.44 -1.417154916e+00 -1.417154916e+00 2.46 -1.349492167e+00 -1.349492167e+00 2.48 -1.283333113e+00 -1.283333113e+00 2.50 -1.218988539e+00 -1.218988539e+00 2.52 -1.156743111e+00 -1.156743111e+00 2.54 -1.096797289e+00 -1.096797289e+00 2.56 -1.039291007e+00 -1.039291007e+00 2.58 -9.842597058e-01 -9.842597058e-01 2.60 -9.315877265e-01 -9.315877265e-01 2.62 -8.810557657e-01 -8.810557657e-01 2.64 -8.325641958e-01 -8.325641958e-01 2.66 -7.847886915e-01 -7.847886915e-01 2.68 -7.376063679e-01 -7.376063679e-01 2.70 -6.917928096e-01 -6.917928096e-01 2.72 -6.480761483e-01 -6.480761483e-01 2.74 -6.070112997e-01 -6.070112997e-01 2.76 -5.689062366e-01 -5.689062366e-01 2.78 -5.337935818e-01 -5.337935818e-01 2.80 -5.013441852e-01 -5.013441852e-01 2.82 -4.705239288e-01 -4.705239288e-01 2.84 -4.411206469e-01 -4.411206469e-01 2.86 -4.131390055e-01 -4.131390055e-01 2.88 -3.865850477e-01 -3.865850477e-01 2.90 -3.614605952e-01 -3.614605952e-01 2.92 -3.377595451e-01 -3.377595451e-01 2.94 -3.154612727e-01 -3.154612727e-01 2.96 -2.945299088e-01 -2.945299088e-01 2.98 -2.749105838e-01 -2.749105838e-01 3.00 -2.565225093e-01 -2.565225093e-01 3.02 -2.392946082e-01 -2.392946082e-01 3.04 -2.231437295e-01 -2.231437295e-01 3.06 -2.079761691e-01 -2.079761691e-01 3.08 -1.937328652e-01 -1.937328652e-01 3.10 -1.802186056e-01 -1.802186056e-01 3.12 -1.664466556e-01 -1.664466556e-01 3.14 -1.524723075e-01 -1.524723075e-01 3.16 -1.386476565e-01 -1.386476565e-01 3.18 -1.253788847e-01 -1.253788847e-01 3.20 -1.130986131e-01 -1.130986131e-01 3.22 -1.022690763e-01 -1.022690763e-01 3.24 -9.346034730e-02 -9.346034730e-02 3.26 -8.748934159e-02 -8.748934159e-02 3.28 -8.470320360e-02 -8.470320360e-02 3.30 -8.138909753e-02 -8.138909753e-02 3.32 -7.820797010e-02 -7.820797010e-02 3.34 -7.515356102e-02 -7.515356102e-02 3.36 -7.222016115e-02 -7.222016115e-02 3.38 -6.940255625e-02 -6.940255625e-02 3.40 -6.669565287e-02 -6.669565287e-02 3.42 -6.409468068e-02 -6.409468068e-02 3.44 -6.159473174e-02 -6.159473174e-02 3.46 -5.919143217e-02 -5.919143217e-02 3.48 -5.688043172e-02 -5.688043172e-02 3.50 -5.465797726e-02 -5.465797726e-02 3.52 -5.252008781e-02 -5.252008781e-02 3.54 -5.046295692e-02 -5.046295692e-02 3.56 -4.848350590e-02 -4.848350590e-02 3.58 -4.657780522e-02 -4.657780522e-02 3.60 -4.474265474e-02 -4.474265474e-02 3.62 -4.297529541e-02 -4.297529541e-02 3.64 -4.127243617e-02 -4.127243617e-02 3.66 -3.963142717e-02 -3.963142717e-02 3.68 -3.804899595e-02 -3.804899595e-02 3.70 -3.652305070e-02 -3.652305070e-02 3.72 -3.505082445e-02 -3.505082445e-02 3.74 -3.362987295e-02 -3.362987295e-02 3.76 -3.225806183e-02 -3.225806183e-02 3.78 -3.093300923e-02 -3.093300923e-02 3.80 -2.965269282e-02 -2.965269282e-02 3.82 -2.841535337e-02 -2.841535337e-02 3.84 -2.721911164e-02 -2.721911164e-02 3.86 -2.606242278e-02 -2.606242278e-02 3.88 -2.494334447e-02 -2.494334447e-02 3.90 -2.386085790e-02 -2.386085790e-02 3.92 -2.281330520e-02 -2.281330520e-02 3.94 -2.179816745e-02 -2.179816745e-02 3.96 -2.081596261e-02 -2.081596261e-02 3.98 -1.986758614e-02 -1.986758614e-02 4.00 -1.895336392e-02 -1.895336392e-02 4.02 -1.807604561e-02 -1.807604561e-02 4.04 -1.722910978e-02 -1.722910978e-02 4.06 -1.640328540e-02 -1.640328540e-02 4.08 -1.559076747e-02 -1.559076747e-02 4.10 -1.478503021e-02 -1.478503021e-02 4.12 -1.398425287e-02 -1.398425287e-02 4.14 -1.319998555e-02 -1.319998555e-02 4.16 -1.244419362e-02 -1.244419362e-02 4.18 -1.172674477e-02 -1.172674477e-02 4.20 -1.105573452e-02 -1.105573452e-02 4.22 -1.043529236e-02 -1.043529236e-02 4.24 -9.858471438e-03 -9.858471438e-03 4.26 -9.317327542e-03 -9.317327542e-03 4.28 -8.804820736e-03 -8.804820736e-03 4.30 -8.314824826e-03 -8.314824826e-03 4.32 -7.842096336e-03 -7.842096336e-03 4.34 -7.382635995e-03 -7.382635995e-03 4.36 -6.938015727e-03 -6.938015727e-03 4.38 -6.508913214e-03 -6.508913214e-03 4.40 -6.095438064e-03 -6.095438064e-03 4.42 -5.697623628e-03 -5.697623628e-03 4.44 -5.315361635e-03 -5.315361635e-03 4.46 -4.948542826e-03 -4.948542826e-03 4.48 -4.597043503e-03 -4.597043503e-03 4.50 -4.259791767e-03 -4.259791767e-03 4.52 -3.935224339e-03 -3.935224339e-03 4.54 -3.621941848e-03 -3.621941848e-03 4.56 -3.323891753e-03 -3.323891753e-03 4.58 -3.046873246e-03 -3.046873246e-03 4.60 -2.773879597e-03 -2.773879597e-03 4.62 -2.475794641e-03 -2.475794641e-03 4.64 -2.152708660e-03 -2.152708660e-03 4.66 -1.840045906e-03 -1.840045906e-03 4.68 -1.536399089e-03 -1.536399089e-03 4.70 -1.234064157e-03 -1.234064157e-03 4.72 -9.113028549e-04 -9.113028549e-04 4.74 -5.594833900e-04 -5.594833900e-04 4.76 -1.962968774e-04 -1.962968774e-04 4.78 1.613125156e-04 1.613125156e-04 4.80 5.001708395e-04 5.001708395e-04 4.82 8.116745068e-04 8.116745068e-04 4.84 1.085907133e-03 1.085907133e-03 4.86 1.315185733e-03 1.315185733e-03 4.88 1.495666341e-03 1.495666341e-03 4.90 1.627890448e-03 1.627890448e-03 4.92 1.714161617e-03 1.714161617e-03 4.94 1.758034916e-03 1.758034916e-03 4.96 1.771315359e-03 1.771315359e-03 4.98 1.779673861e-03 1.779673861e-03 5.00 1.784769718e-03 1.784769718e-03 5.02 1.786075199e-03 1.786075199e-03 5.04 1.783788336e-03 1.783788336e-03 5.06 1.758489935e-03 1.758489935e-03 5.08 1.651770472e-03 1.651770472e-03 5.10 1.467503968e-03 1.467503968e-03 5.12 1.215311976e-03 1.215311976e-03 5.14 9.033244806e-04 9.033244806e-04 5.16 5.399049270e-04 5.399049270e-04 5.18 1.600883197e-04 1.600883197e-04 5.20 -1.905848656e-04 -1.905848656e-04 5.22 -4.747285050e-04 -4.747285050e-04 5.24 -6.721725778e-04 -6.721725778e-04 5.26 -7.946168541e-04 -7.946168541e-04 5.28 -8.655882690e-04 -8.655882690e-04 5.30 -9.046091676e-04 -9.046091676e-04 5.32 -9.270261630e-04 -9.270261630e-04 5.34 -9.403359153e-04 -9.403359153e-04 5.36 -9.430532611e-04 -9.430532611e-04 5.38 -9.430532611e-04 -9.430532611e-04 5.40 -9.430532611e-04 -9.430532611e-04 5.42 -9.430532611e-04 -9.430532611e-04 5.44 -9.430532611e-04 -9.430532611e-04 5.46 -9.430532611e-04 -9.430532611e-04 5.48 -9.430532611e-04 -9.430532611e-04 5.50 -9.430532611e-04 -9.430532611e-04 5.52 -9.430532611e-04 -9.430532611e-04 5.54 -9.430532611e-04 -9.430532611e-04 5.56 -9.430532611e-04 -9.430532611e-04 5.58 -9.430532611e-04 -9.430532611e-04 5.60 -9.430532611e-04 -9.430532611e-04 5.62 -9.430532611e-04 -9.430532611e-04 5.64 -9.430532611e-04 -9.430532611e-04 5.66 -9.430532611e-04 -9.430532611e-04 5.68 -9.430532611e-04 -9.430532611e-04 5.70 -9.430532611e-04 -9.430532611e-04 5.72 -9.430532611e-04 -9.430532611e-04 5.74 -9.430532611e-04 -9.430532611e-04 5.76 -9.430532611e-04 -9.430532611e-04 5.78 -9.430532611e-04 -9.430532611e-04 5.80 -9.430532611e-04 -9.430532611e-04 5.82 -9.430532611e-04 -9.430532611e-04 5.84 -9.430532611e-04 -9.430532611e-04 5.86 -9.430532611e-04 -9.430532611e-04 5.88 -9.430532611e-04 -9.430532611e-04 5.90 -9.430532611e-04 -9.430532611e-04 5.92 -9.430532611e-04 -9.430532611e-04 5.94 -9.430532611e-04 -9.430532611e-04 5.96 -9.430532611e-04 -9.430532611e-04 5.98 -9.430532611e-04 -9.430532611e-04 6.00 -9.430532611e-04 -9.430532611e-04