# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Kim-Y-K-Jung-W-S-Lee-B-J--Ni-Al-Co # implementation = 2015--Kim-Y-K--Ni-Al-Co--LAMMPS--ipr1 # composition = AlCo # 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 1.870226488e+02 1.870226488e+02 nan nan 0.74 nan nan nan nan 1.754652992e+02 1.754652992e+02 nan nan 0.76 nan nan nan nan 1.645959663e+02 1.645959663e+02 nan nan 0.78 nan nan nan nan 1.543724790e+02 1.543724790e+02 nan nan 0.80 nan nan nan nan 1.447554381e+02 1.447554381e+02 nan nan 0.82 nan nan nan nan 1.357080163e+02 1.357080163e+02 nan nan 0.84 1.991085163e+02 1.991085163e+02 nan nan 1.271957751e+02 1.271957751e+02 nan nan 0.86 1.862136439e+02 1.862136439e+02 nan nan 1.191864951e+02 1.191864951e+02 nan nan 0.88 1.740934852e+02 1.740934852e+02 nan nan 1.116500198e+02 1.116500198e+02 nan nan 0.90 1.627027599e+02 1.627027599e+02 nan nan 1.045581116e+02 1.045581116e+02 nan nan 0.92 1.519988122e+02 1.519988122e+02 2.686781433e+02 2.686781433e+02 9.788431834e+01 9.788431834e+01 nan nan 0.94 1.419414585e+02 1.419414585e+02 2.520813002e+02 2.520813002e+02 9.160385075e+01 9.160385075e+01 3.204388350e+02 3.204388350e+02 0.96 1.324928437e+02 1.324928437e+02 2.364298342e+02 2.364298342e+02 8.569346841e+01 8.569346841e+01 3.015103885e+02 3.015103885e+02 0.98 1.236173067e+02 1.236173067e+02 2.216721936e+02 2.216721936e+02 8.013137468e+01 8.013137468e+01 2.835935965e+02 2.835935965e+02 1.00 1.152812528e+02 1.152812528e+02 2.077595570e+02 2.077595570e+02 7.489711939e+01 7.489711939e+01 2.666383955e+02 2.666383955e+02 1.02 1.074530338e+02 1.074530338e+02 1.946456918e+02 1.946456918e+02 6.997150867e+01 6.997150867e+01 2.505971272e+02 2.505971272e+02 1.04 1.001028359e+02 1.001028359e+02 1.822868198e+02 1.822868198e+02 6.533652151e+01 6.533652151e+01 2.354244038e+02 2.354244038e+02 1.06 9.320257285e+01 9.320257285e+01 1.706414905e+02 1.706414905e+02 6.097523230e+01 6.097523230e+01 2.210769843e+02 2.210769843e+02 1.08 8.672578644e+01 8.672578644e+01 1.596704596e+02 1.596704596e+02 5.687173909e+01 5.687173909e+01 2.075136595e+02 2.075136595e+02 1.10 8.064755204e+01 8.064755204e+01 1.493365746e+02 1.493365746e+02 5.301109691e+01 5.301109691e+01 1.946951464e+02 1.946951464e+02 1.12 7.494439001e+01 7.494439001e+01 1.396046661e+02 1.396046661e+02 4.937925596e+01 4.937925596e+01 1.825839907e+02 1.825839907e+02 1.14 6.959418216e+01 6.959418216e+01 1.304414440e+02 1.304414440e+02 4.596300408e+01 4.596300408e+01 1.711444763e+02 1.711444763e+02 1.16 6.457609306e+01 6.457609306e+01 1.218153999e+02 1.218153999e+02 4.274991333e+01 4.274991333e+01 1.603425419e+02 1.603425419e+02 1.18 5.987049589e+01 5.987049589e+01 1.136967140e+02 1.136967140e+02 3.972829030e+01 3.972829030e+01 1.501457036e+02 1.501457036e+02 1.20 5.545890266e+01 5.545890266e+01 1.060571668e+02 1.060571668e+02 3.688712987e+01 3.688712987e+01 1.405229828e+02 1.405229828e+02 1.22 5.132389843e+01 5.132389843e+01 9.887005504e+01 9.887005504e+01 3.421607209e+01 3.421607209e+01 1.314448384e+02 1.314448384e+02 1.24 4.744907931e+01 4.744907931e+01 9.211011290e+01 9.211011290e+01 3.170536211e+01 3.170536211e+01 1.228831044e+02 1.228831044e+02 1.26 4.381899413e+01 4.381899413e+01 8.575343604e+01 8.575343604e+01 2.934581274e+01 2.934581274e+01 1.148109303e+02 1.148109303e+02 1.28 4.041908943e+01 4.041908943e+01 7.977741038e+01 7.977741038e+01 2.712876960e+01 2.712876960e+01 1.072027252e+02 1.072027252e+02 1.30 3.723565766e+01 3.723565766e+01 7.416064420e+01 7.416064420e+01 2.504607851e+01 2.504607851e+01 1.000341048e+02 1.000341048e+02 1.32 3.425578832e+01 3.425578832e+01 6.888290379e+01 6.888290379e+01 2.309005518e+01 2.309005518e+01 9.328184135e+01 9.328184135e+01 1.34 3.146732201e+01 3.146732201e+01 6.392505243e+01 6.392505243e+01 2.125345673e+01 2.125345673e+01 8.692381501e+01 8.692381501e+01 1.36 2.885880707e+01 2.885880707e+01 5.926899253e+01 5.926899253e+01 1.952945525e+01 1.952945525e+01 8.093896840e+01 8.093896840e+01 1.38 2.641945873e+01 2.641945873e+01 5.489761072e+01 5.489761072e+01 1.791161291e+01 1.791161291e+01 7.530726232e+01 7.530726232e+01 1.40 2.413912068e+01 2.413912068e+01 5.079472578e+01 5.079472578e+01 1.639385880e+01 1.639385880e+01 7.000963333e+01 7.000963333e+01 1.42 2.200822873e+01 2.200822873e+01 4.694503932e+01 4.694503932e+01 1.497046720e+01 1.497046720e+01 6.502795299e+01 6.502795299e+01 1.44 2.001777672e+01 2.001777672e+01 4.333408891e+01 4.333408891e+01 1.363603721e+01 1.363603721e+01 6.034498834e+01 6.034498834e+01 1.46 1.815928427e+01 1.815928427e+01 3.994820376e+01 3.994820376e+01 1.238547375e+01 1.238547375e+01 5.594436397e+01 5.594436397e+01 1.48 1.642476647e+01 1.642476647e+01 3.677446259e+01 3.677446259e+01 1.121396966e+01 1.121396966e+01 5.181052511e+01 5.181052511e+01 1.50 1.480670523e+01 1.480670523e+01 3.380065376e+01 3.380065376e+01 1.011698895e+01 1.011698895e+01 4.792870216e+01 4.792870216e+01 1.52 1.329802243e+01 1.329802243e+01 3.101523745e+01 3.101523745e+01 9.090251127e+00 9.090251127e+00 4.428487622e+01 4.428487622e+01 1.54 1.189205441e+01 1.189205441e+01 2.840730981e+01 2.840730981e+01 8.129716430e+00 8.129716430e+00 4.086574588e+01 4.086574588e+01 1.56 1.058252813e+01 1.058252813e+01 2.596656897e+01 2.596656897e+01 7.231571998e+00 7.231571998e+00 3.765869500e+01 3.765869500e+01 1.58 9.363538541e+00 9.363538541e+00 2.368328280e+01 2.368328280e+01 6.392218875e+00 6.392218875e+00 3.465176168e+01 3.465176168e+01 1.60 8.229527384e+00 8.229527384e+00 2.154825846e+01 2.154825846e+01 5.608259799e+00 5.608259799e+00 3.183360823e+01 3.183360823e+01 1.62 7.175263119e+00 7.175263119e+00 1.955281339e+01 1.955281339e+01 4.876487726e+00 4.876487726e+00 2.919349221e+01 2.919349221e+01 1.64 6.195822053e+00 6.195822053e+00 1.768874792e+01 1.768874792e+01 4.193875043e+00 4.193875043e+00 2.672123854e+01 2.672123854e+01 1.66 5.286570542e+00 5.286570542e+00 1.594831929e+01 1.594831929e+01 3.557563416e+00 3.557563416e+00 2.440721251e+01 2.440721251e+01 1.68 4.443148218e+00 4.443148218e+00 1.432421706e+01 1.432421706e+01 2.964854247e+00 2.964854247e+00 2.224229398e+01 2.224229398e+01 1.70 3.661452178e+00 3.661452178e+00 1.280953972e+01 1.280953972e+01 2.413199690e+00 2.413199690e+00 2.021785239e+01 2.021785239e+01 1.72 2.937622085e+00 2.937622085e+00 1.139777264e+01 1.139777264e+01 1.900194188e+00 1.900194188e+00 1.832572287e+01 1.832572287e+01 1.74 2.268026124e+00 2.268026124e+00 1.008276714e+01 1.008276714e+01 1.423566510e+00 1.423566510e+00 1.655818326e+01 1.655818326e+01 1.76 1.649247764e+00 1.649247764e+00 8.858720601e+00 8.858720601e+00 9.811722499e-01 9.811722499e-01 1.490793205e+01 1.490793205e+01 1.78 1.078073283e+00 1.078073283e+00 7.720157763e+00 7.720157763e+00 5.709867559e-01 5.709867559e-01 1.336806727e+01 1.336806727e+01 1.80 5.514800101e-01 5.514800101e-01 6.661912861e+00 6.661912861e+00 1.910984674e-01 1.910984674e-01 1.193206627e+01 1.193206627e+01 1.82 6.662524314e-02 6.662524314e-02 5.679112811e+00 5.679112811e+00 -1.602973643e-01 -1.602973643e-01 1.059376640e+01 1.059376640e+01 1.84 -3.791641986e-01 -3.791641986e-01 4.767161239e+00 4.767161239e+00 -4.849045983e-01 -4.849045983e-01 9.347346459e+00 9.347346459e+00 1.86 -7.884018181e-01 -7.884018181e-01 3.921723371e+00 3.921723371e+00 -7.843317894e-01 -7.843317894e-01 8.187309093e+00 8.187309093e+00 1.88 -1.163450720e+00 -1.163450720e+00 3.138711724e+00 3.138711724e+00 -1.060097456e+00 -1.060097456e+00 7.108463904e+00 7.108463904e+00 1.90 -1.506532358e+00 -1.506532358e+00 2.414272555e+00 2.414272555e+00 -1.313635052e+00 -1.313635052e+00 6.105911383e+00 6.105911383e+00 1.92 -1.819734773e+00 -1.819734773e+00 1.744773033e+00 1.744773033e+00 -1.546298041e+00 -1.546298041e+00 5.175027581e+00 5.175027581e+00 1.94 -2.105020368e+00 -2.105020368e+00 1.126789098e+00 1.126789098e+00 -1.759371502e+00 -1.759371502e+00 4.311449513e+00 4.311449513e+00 1.96 -2.364233224e+00 -2.364233224e+00 5.570939625e-01 5.570939625e-01 -1.954047979e+00 -1.954047979e+00 3.511061262e+00 3.511061262e+00 1.98 -2.599106006e+00 -2.599106006e+00 3.264722816e-02 3.264722816e-02 -2.131464780e+00 -2.131464780e+00 2.769980757e+00 2.769980757e+00 2.00 -2.811266462e+00 -2.811266462e+00 -4.494154088e-01 -4.494154088e-01 -2.292700105e+00 -2.292700105e+00 2.084547202e+00 2.084547202e+00 2.02 -3.002243554e+00 -3.002243554e+00 -8.917919069e-01 -8.917919069e-01 -2.438766838e+00 -2.438766838e+00 1.451309127e+00 1.451309127e+00 2.04 -3.173473237e+00 -3.173473237e+00 -1.297023104e+00 -1.297023104e+00 -2.570620616e+00 -2.570620616e+00 8.670130399e-01 8.670130399e-01 2.06 -3.326303897e+00 -3.326303897e+00 -1.667501446e+00 -1.667501446e+00 -2.689162967e+00 -2.689162967e+00 3.285926445e-01 3.285926445e-01 2.08 -3.462001488e+00 -3.462001488e+00 -2.005479244e+00 -2.005479244e+00 -2.795244286e+00 -2.795244286e+00 -1.668413858e-01 -1.668413858e-01 2.10 -3.581754359e+00 -3.581754359e+00 -2.313076489e+00 -2.313076489e+00 -2.889666633e+00 -2.889666633e+00 -6.220111144e-01 -6.220111144e-01 2.12 -3.686677817e+00 -3.686677817e+00 -2.592288244e+00 -2.592288244e+00 -2.973186386e+00 -2.973186386e+00 -1.039480545e+00 -1.039480545e+00 2.14 -3.777818417e+00 -3.777818417e+00 -2.844991635e+00 -2.844991635e+00 -3.046516749e+00 -3.046516749e+00 -1.421664350e+00 -1.421664350e+00 2.16 -3.856158007e+00 -3.856158007e+00 -3.072952470e+00 -3.072952470e+00 -3.110330116e+00 -3.110330116e+00 -1.770836139e+00 -1.770836139e+00 2.18 -3.922617541e+00 -3.922617541e+00 -3.277831488e+00 -3.277831488e+00 -3.165260310e+00 -3.165260310e+00 -2.089136295e+00 -2.089136295e+00 2.20 -3.978060669e+00 -3.978060669e+00 -3.461190279e+00 -3.461190279e+00 -3.211904705e+00 -3.211904705e+00 -2.378579401e+00 -2.378579401e+00 2.22 -4.023297127e+00 -4.023297127e+00 -3.624496880e+00 -3.624496880e+00 -3.250826219e+00 -3.250826219e+00 -2.641061261e+00 -2.641061261e+00 2.24 -4.059085919e+00 -4.059085919e+00 -3.769131058e+00 -3.769131058e+00 -3.282555214e+00 -3.282555214e+00 -2.878365559e+00 -2.878365559e+00 2.26 -4.086138326e+00 -4.086138326e+00 -3.896389321e+00 -3.896389321e+00 -3.307591277e+00 -3.307591277e+00 -3.092170156e+00 -3.092170156e+00 2.28 -4.105120735e+00 -4.105120735e+00 -4.007489638e+00 -4.007489638e+00 -3.326404921e+00 -3.326404921e+00 -3.284053047e+00 -3.284053047e+00 2.30 -4.116657306e+00 -4.116657306e+00 -4.103575913e+00 -4.103575913e+00 -3.339439603e+00 -3.339439603e+00 -3.455498000e+00 -3.455498000e+00 2.32 -4.121332485e+00 -4.121332485e+00 -4.185722210e+00 -4.185722210e+00 -3.351549319e+00 -3.351549319e+00 -3.607899889e+00 -3.607899889e+00 2.34 -4.119693369e+00 -4.119693369e+00 -4.254936744e+00 -4.254936744e+00 -3.394966565e+00 -3.394966565e+00 -3.742569734e+00 -3.742569734e+00 2.36 -4.112251937e+00 -4.112251937e+00 -4.312165654e+00 -4.312165654e+00 -3.413592930e+00 -3.413592930e+00 -3.860739472e+00 -3.860739472e+00 2.38 -4.099487150e+00 -4.099487150e+00 -4.358296571e+00 -4.358296571e+00 -3.405985420e+00 -3.405985420e+00 -3.963566461e+00 -3.963566461e+00 2.40 -4.081846928e+00 -4.081846928e+00 -4.394161986e+00 -4.394161986e+00 -3.394460908e+00 -3.394460908e+00 -4.052137745e+00 -4.052137745e+00 2.42 -4.059750013e+00 -4.059750013e+00 -4.420542433e+00 -4.420542433e+00 -3.379327580e+00 -3.379327580e+00 -4.127474074e+00 -4.127474074e+00 2.44 -4.033587726e+00 -4.033587726e+00 -4.438169495e+00 -4.438169495e+00 -3.360875151e+00 -3.360875151e+00 -4.190533713e+00 -4.190533713e+00 2.46 -4.003725615e+00 -4.003725615e+00 -4.447728646e+00 -4.447728646e+00 -3.339375884e+00 -3.339375884e+00 -4.242216038e+00 -4.242216038e+00 2.48 -3.970505016e+00 -3.970505016e+00 -4.449861932e+00 -4.449861932e+00 -3.315085546e+00 -3.315085546e+00 -4.283364924e+00 -4.283364924e+00 2.50 -3.934244515e+00 -3.934244515e+00 -4.445170504e+00 -4.445170504e+00 -3.288244321e+00 -3.288244321e+00 -4.314771960e+00 -4.314771960e+00 2.52 -3.895241329e+00 -3.895241329e+00 -4.434217011e+00 -4.434217011e+00 -3.259077670e+00 -3.259077670e+00 -4.337179474e+00 -4.337179474e+00 2.54 -3.853772607e+00 -3.853772607e+00 -4.417527857e+00 -4.417527857e+00 -3.227797150e+00 -3.227797150e+00 -4.351283393e+00 -4.351283393e+00 2.56 -3.810589713e+00 -3.810589713e+00 -4.395595336e+00 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