# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-1 # implementation = 2014--Bonny-G--W-H-He-1--LAMMPS--ipr1 # composition = HeW # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan 2.164573266e+02 2.164573266e+02 nan nan 0.78 nan nan nan nan 1.979544199e+02 1.979544199e+02 nan nan 0.80 nan nan nan nan 1.813094038e+02 1.813094038e+02 nan nan 0.82 nan nan nan nan 1.665600256e+02 1.665600256e+02 nan nan 0.84 nan nan nan nan 1.532133274e+02 1.532133274e+02 nan nan 0.86 2.301723381e+02 2.301723381e+02 nan nan 1.409481829e+02 1.409481829e+02 nan nan 0.88 2.127479877e+02 2.127479877e+02 nan nan 1.296742145e+02 1.296742145e+02 nan nan 0.90 1.968388117e+02 1.968388117e+02 nan nan 1.192573163e+02 1.192573163e+02 nan nan 0.92 1.822637085e+02 1.822637085e+02 nan nan 1.096236219e+02 1.096236219e+02 nan nan 0.94 1.690805001e+02 1.690805001e+02 nan nan 1.010520586e+02 1.010520586e+02 nan nan 0.96 1.570489883e+02 1.570489883e+02 nan nan 9.344486349e+01 9.344486349e+01 nan nan 0.98 1.458181893e+02 1.458181893e+02 1.985020942e+02 1.985020942e+02 8.644291061e+01 8.644291061e+01 2.070496226e+02 2.070496226e+02 1.00 1.353338600e+02 1.353338600e+02 1.847713698e+02 1.847713698e+02 7.997030532e+01 7.997030532e+01 1.926099069e+02 1.926099069e+02 1.02 1.255177865e+02 1.255177865e+02 1.719423512e+02 1.719423512e+02 7.394238526e+01 7.394238526e+01 1.793653126e+02 1.793653126e+02 1.04 1.162866891e+02 1.162866891e+02 1.602212714e+02 1.602212714e+02 6.832018534e+01 6.832018534e+01 1.671136252e+02 1.671136252e+02 1.06 1.075978388e+02 1.075978388e+02 1.492461667e+02 1.492461667e+02 6.306159483e+01 6.306159483e+01 1.557454068e+02 1.557454068e+02 1.08 9.965135651e+01 9.965135651e+01 1.388945931e+02 1.388945931e+02 5.810472646e+01 5.810472646e+01 1.451916156e+02 1.451916156e+02 1.10 9.248449067e+01 9.248449067e+01 1.291878472e+02 1.291878472e+02 5.344204778e+01 5.344204778e+01 1.352629600e+02 1.352629600e+02 1.12 8.580293479e+01 8.580293479e+01 1.200999607e+02 1.200999607e+02 4.905314784e+01 4.905314784e+01 1.258695270e+02 1.258695270e+02 1.14 7.955084196e+01 7.955084196e+01 1.115807766e+02 1.115807766e+02 4.490110201e+01 4.490110201e+01 1.170502674e+02 1.170502674e+02 1.16 7.369916953e+01 7.369916953e+01 1.035977746e+02 1.035977746e+02 4.101077942e+01 4.101077942e+01 1.088100729e+02 1.088100729e+02 1.18 6.820680228e+01 6.820680228e+01 9.605512512e+01 9.605512512e+01 3.734675465e+01 3.734675465e+01 1.010617035e+02 1.010617035e+02 1.20 6.305457964e+01 6.305457964e+01 8.892965303e+01 8.892965303e+01 3.388846631e+01 3.388846631e+01 9.378883948e+01 9.378883948e+01 1.22 5.821617465e+01 5.821617465e+01 8.223405056e+01 8.223405056e+01 3.062994925e+01 3.062994925e+01 8.695966393e+01 8.695966393e+01 1.24 5.364559817e+01 5.364559817e+01 7.597803525e+01 7.597803525e+01 2.758577250e+01 2.758577250e+01 8.054275099e+01 8.054275099e+01 1.26 4.933196062e+01 4.933196062e+01 7.019964992e+01 7.019964992e+01 2.481755838e+01 2.481755838e+01 7.453044671e+01 7.453044671e+01 1.28 4.527393307e+01 4.527393307e+01 6.484359304e+01 6.484359304e+01 2.229816627e+01 2.229816627e+01 6.895345201e+01 6.895345201e+01 1.30 4.143926932e+01 4.143926932e+01 5.986456476e+01 5.986456476e+01 1.999672618e+01 1.999672618e+01 6.378450855e+01 6.378450855e+01 1.32 3.782251648e+01 3.782251648e+01 5.528456834e+01 5.528456834e+01 1.788867129e+01 1.788867129e+01 5.901274638e+01 5.901274638e+01 1.34 3.444041753e+01 3.444041753e+01 5.108882674e+01 5.108882674e+01 1.594625436e+01 1.594625436e+01 5.463132421e+01 5.463132421e+01 1.36 3.126284623e+01 3.126284623e+01 4.718824572e+01 4.718824572e+01 1.414479531e+01 1.414479531e+01 5.055851316e+01 5.055851316e+01 1.38 2.827456219e+01 2.827456219e+01 4.353088226e+01 4.353088226e+01 1.247287694e+01 1.247287694e+01 4.673895290e+01 4.673895290e+01 1.40 2.546928607e+01 2.546928607e+01 4.010015646e+01 4.010015646e+01 1.093059637e+01 1.093059637e+01 4.315430793e+01 4.315430793e+01 1.42 2.284124395e+01 2.284124395e+01 3.688196303e+01 3.688196303e+01 9.519354838e+00 9.519354838e+00 3.979242050e+01 3.979242050e+01 1.44 2.042943567e+01 2.042943567e+01 3.385771674e+01 3.385771674e+01 8.235428063e+00 8.235428063e+00 3.664176322e+01 3.664176322e+01 1.46 1.824855221e+01 1.824855221e+01 3.102145604e+01 3.102145604e+01 7.073789890e+00 7.073789890e+00 3.368837231e+01 3.368837231e+01 1.48 1.626767765e+01 1.626767765e+01 2.836910521e+01 2.836910521e+01 6.026690148e+00 6.026690148e+00 3.091545974e+01 3.091545974e+01 1.50 1.446771044e+01 1.446771044e+01 2.588472687e+01 2.588472687e+01 5.079407384e+00 5.079407384e+00 2.831958972e+01 2.831958972e+01 1.52 1.282971682e+01 1.282971682e+01 2.354160043e+01 2.354160043e+01 4.203905595e+00 4.203905595e+00 2.590569219e+01 2.590569219e+01 1.54 1.133300610e+01 1.133300610e+01 2.133280342e+01 2.133280342e+01 3.386270571e+00 3.386270571e+00 2.370325528e+01 2.370325528e+01 1.56 9.957282175e+00 9.957282175e+00 1.925904425e+01 1.925904425e+01 2.620259974e+00 2.620259974e+00 2.172501386e+01 2.172501386e+01 1.58 8.689409373e+00 8.689409373e+00 1.732082118e+01 1.732082118e+01 1.905038990e+00 1.905038990e+00 1.993145562e+01 1.993145562e+01 1.60 7.524060352e+00 7.524060352e+00 1.553295766e+01 1.553295766e+01 1.265341919e+00 1.265341919e+00 1.828183195e+01 1.828183195e+01 1.62 6.462347257e+00 6.462347257e+00 1.394738636e+01 1.394738636e+01 7.534676395e-01 7.534676395e-01 1.676139500e+01 1.676139500e+01 1.64 5.502878703e+00 5.502878703e+00 1.256396613e+01 1.256396613e+01 3.695134450e-01 3.695134450e-01 1.536216673e+01 1.536216673e+01 1.66 4.641294717e+00 4.641294717e+00 1.132232233e+01 1.132232233e+01 5.839106587e-02 5.839106587e-02 1.407696891e+01 1.407696891e+01 1.68 3.872777849e+00 3.872777849e+00 1.018320851e+01 1.018320851e+01 -2.132117651e-01 -2.132117651e-01 1.289456004e+01 1.289456004e+01 1.70 3.190749054e+00 3.190749054e+00 9.131282866e+00 9.131282866e+00 -4.549573832e-01 -4.549573832e-01 1.180329173e+01 1.180329173e+01 1.72 2.587234837e+00 2.587234837e+00 8.155086741e+00 8.155086741e+00 -6.728196976e-01 -6.728196976e-01 1.079323522e+01 1.079323522e+01 1.74 2.043498774e+00 2.043498774e+00 7.244478872e+00 7.244478872e+00 -8.724269155e-01 -8.724269155e-01 9.858192209e+00 9.858192209e+00 1.76 1.542663560e+00 1.542663560e+00 6.409755040e+00 6.409755040e+00 -1.053948946e+00 -1.053948946e+00 8.992541845e+00 8.992541845e+00 1.78 1.075728551e+00 1.075728551e+00 5.655245859e+00 5.655245859e+00 -1.213130323e+00 -1.213130323e+00 8.195000494e+00 8.195000494e+00 1.80 6.377290288e-01 6.377290288e-01 4.976811938e+00 4.976811938e+00 -1.348545301e+00 -1.348545301e+00 7.469959984e+00 7.469959984e+00 1.82 2.261254264e-01 2.261254264e-01 4.369209599e+00 4.369209599e+00 -1.460011128e+00 -1.460011128e+00 6.811901484e+00 6.811901484e+00 1.84 -1.489833143e-01 -1.489833143e-01 3.823650483e+00 3.823650483e+00 -1.550293215e+00 -1.550293215e+00 6.199957090e+00 6.199957090e+00 1.86 -4.550585741e-01 -4.550585741e-01 3.331090267e+00 3.331090267e+00 -1.619986441e+00 -1.619986441e+00 5.619862067e+00 5.619862067e+00 1.88 -6.708535177e-01 -6.708535177e-01 2.882945847e+00 2.882945847e+00 -1.668665365e+00 -1.668665365e+00 5.066440347e+00 5.066440347e+00 1.90 -8.248736296e-01 -8.248736296e-01 2.470595699e+00 2.470595699e+00 -1.695899760e+00 -1.695899760e+00 4.535552493e+00 4.535552493e+00 1.92 -9.542177054e-01 -9.542177054e-01 2.087795609e+00 2.087795609e+00 -1.701840253e+00 -1.701840253e+00 4.027439682e+00 4.027439682e+00 1.94 -1.074137477e+00 -1.074137477e+00 1.730866184e+00 1.730866184e+00 -1.691420643e+00 -1.691420643e+00 3.547013176e+00 3.547013176e+00 1.96 -1.189067243e+00 -1.189067243e+00 1.397348590e+00 1.397348590e+00 -1.670279538e+00 -1.670279538e+00 3.104726209e+00 3.104726209e+00 1.98 -1.301528509e+00 -1.301528509e+00 1.089327321e+00 1.089327321e+00 -1.639787952e+00 -1.639787952e+00 2.696092938e+00 2.696092938e+00 2.00 -1.413995063e+00 -1.413995063e+00 8.075920366e-01 8.075920366e-01 -1.601094378e+00 -1.601094378e+00 2.315277846e+00 2.315277846e+00 2.02 -1.527335805e+00 -1.527335805e+00 5.511463982e-01 5.511463982e-01 -1.555342557e+00 -1.555342557e+00 1.961362022e+00 1.961362022e+00 2.04 -1.637389817e+00 -1.637389817e+00 3.188903644e-01 3.188903644e-01 -1.503669373e+00 -1.503669373e+00 1.631787719e+00 1.631787719e+00 2.06 -1.740691224e+00 -1.740691224e+00 1.095077873e-01 1.095077873e-01 -1.447416453e+00 -1.447416453e+00 1.323681168e+00 1.323681168e+00 2.08 -1.834960556e+00 -1.834960556e+00 -7.876518265e-02 -7.876518265e-02 -1.388361956e+00 -1.388361956e+00 1.036362264e+00 1.036362264e+00 2.10 -1.918636932e+00 -1.918636932e+00 -2.477806591e-01 -2.477806591e-01 -1.328320459e+00 -1.328320459e+00 7.690417031e-01 7.690417031e-01 2.12 -1.992171652e+00 -1.992171652e+00 -4.030182302e-01 -4.030182302e-01 -1.269081400e+00 -1.269081400e+00 5.203616061e-01 5.203616061e-01 2.14 -2.054718941e+00 -2.054718941e+00 -5.521539448e-01 -5.521539448e-01 -1.212121020e+00 -1.212121020e+00 2.890857262e-01 2.890857262e-01 2.16 -2.104783130e+00 -2.104783130e+00 -6.979457858e-01 -6.979457858e-01 -1.157846634e+00 -1.157846634e+00 7.462346871e-02 7.462346871e-02 2.18 -2.140854014e+00 -2.140854014e+00 -8.421632513e-01 -8.421632513e-01 -1.106252384e+00 -1.106252384e+00 -1.234748308e-01 -1.234748308e-01 2.20 -2.161514398e+00 -2.161514398e+00 -9.851827016e-01 -9.851827016e-01 -1.056935968e+00 -1.056935968e+00 -3.061455318e-01 -3.061455318e-01 2.22 -2.166442894e+00 -2.166442894e+00 -1.126876485e+00 -1.126876485e+00 -1.009499355e+00 -1.009499355e+00 -4.756329274e-01 -4.756329274e-01 2.24 -2.159796564e+00 -2.159796564e+00 -1.265976062e+00 -1.265976062e+00 -9.638835273e-01 -9.638835273e-01 -6.333069433e-01 -6.333069433e-01 2.26 -2.145026641e+00 -2.145026641e+00 -1.394337263e+00 -1.394337263e+00 -9.201924017e-01 -9.201924017e-01 -7.801349980e-01 -7.801349980e-01 2.28 -2.122944635e+00 -2.122944635e+00 -1.501725319e+00 -1.501725319e+00 -8.785340543e-01 -8.785340543e-01 -9.167364830e-01 -9.167364830e-01 2.30 -2.094265992e+00 -2.094265992e+00 -1.582778515e+00 -1.582778515e+00 -8.390198516e-01 -8.390198516e-01 -1.043655292e+00 -1.043655292e+00 2.32 -2.059704004e+00 -2.059704004e+00 -1.645482753e+00 -1.645482753e+00 -8.017642182e-01 -8.017642182e-01 -1.161651713e+00 -1.161651713e+00 2.34 -2.019968154e+00 -2.019968154e+00 -1.700052172e+00 -1.700052172e+00 -7.668749546e-01 -7.668749546e-01 -1.271574561e+00 -1.271574561e+00 2.36 -1.975771018e+00 -1.975771018e+00 -1.753267211e+00 -1.753267211e+00 -7.347241717e-01 -7.347241717e-01 -1.375338412e+00 -1.375338412e+00 2.38 -1.928037792e+00 -1.928037792e+00 -1.806730897e+00 -1.806730897e+00 -7.062431997e-01 -7.062431997e-01 -1.475225804e+00 -1.475225804e+00 2.40 -1.877916765e+00 -1.877916765e+00 -1.860621698e+00 -1.860621698e+00 -6.811736379e-01 -6.811736379e-01 -1.572406618e+00 -1.572406618e+00 2.42 -1.826555833e+00 -1.826555833e+00 -1.914696553e+00 -1.914696553e+00 -6.588170659e-01 -6.588170659e-01 -1.667863624e+00 -1.667863624e+00 2.44 -1.775088984e+00 -1.775088984e+00 -1.968712888e+00 -1.968712888e+00 -6.384757782e-01 -6.384757782e-01 -1.762068351e+00 -1.762068351e+00 2.46 -1.724591258e+00 -1.724591258e+00 -2.022369779e+00 -2.022369779e+00 -6.194550217e-01 -6.194550217e-01 -1.855107444e+00 -1.855107444e+00 2.48 -1.675548940e+00 -1.675548940e+00 -2.074584708e+00 -2.074584708e+00 -6.010630208e-01 -6.010630208e-01 -1.946780572e+00 -1.946780572e+00 2.50 -1.628047207e+00 -1.628047207e+00 -2.123818359e+00 -2.123818359e+00 -5.826110262e-01 -5.826110262e-01 -2.034503149e+00 -2.034503149e+00 2.52 -1.581947118e+00 -1.581947118e+00 -2.169095942e+00 -2.169095942e+00 -5.634133631e-01 -5.634133631e-01 -2.112946489e+00 -2.112946489e+00 2.54 -1.536934404e+00 -1.536934404e+00 -2.209640960e+00 -2.209640960e+00 -5.427875432e-01 -5.427875432e-01 -2.176647468e+00 -2.176647468e+00 2.56 -1.492722821e+00 -1.492722821e+00 -2.244707856e+00 -2.244707856e+00 -5.200547168e-01 -5.200547168e-01 -2.223501462e+00 -2.223501462e+00 2.58 -1.449274621e+00 -1.449274621e+00 -2.274075734e+00 -2.274075734e+00 -4.947487443e-01 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