# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Cu # implementation = 2018--Jeong-G-U--Pd-Cu--LAMMPS--ipr1 # composition = CuPd # 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 2.220145335e+02 2.220145335e+02 nan nan 0.74 nan nan nan nan 2.103096386e+02 2.103096386e+02 nan nan 0.76 nan nan nan nan 1.990828099e+02 1.990828099e+02 nan nan 0.78 nan nan nan nan 1.883239975e+02 1.883239975e+02 nan nan 0.80 nan nan nan nan 1.780224707e+02 1.780224707e+02 nan nan 0.82 nan nan nan nan 1.681669361e+02 1.681669361e+02 nan nan 0.84 4.692049351e+02 4.692049351e+02 nan nan 1.587456446e+02 1.587456446e+02 nan nan 0.86 4.350960470e+02 4.350960470e+02 nan nan 1.497464887e+02 1.497464887e+02 nan nan 0.88 4.034435270e+02 4.034435270e+02 nan nan 1.411570893e+02 1.411570893e+02 nan nan 0.90 3.740661421e+02 3.740661421e+02 nan nan 1.329648746e+02 1.329648746e+02 nan nan 0.92 3.467965123e+02 3.467965123e+02 6.526230801e+02 6.526230801e+02 1.251571504e+02 1.251571504e+02 nan nan 0.94 3.214800175e+02 3.214800175e+02 6.083614335e+02 6.083614335e+02 1.177211629e+02 1.177211629e+02 6.275008851e+02 6.275008851e+02 0.96 2.979737917e+02 2.979737917e+02 5.669432730e+02 5.669432730e+02 1.106441550e+02 1.106441550e+02 5.868975763e+02 5.868975763e+02 0.98 2.761457985e+02 2.761457985e+02 5.281925931e+02 5.281925931e+02 1.039134160e+02 1.039134160e+02 5.487503301e+02 5.487503301e+02 1.00 2.558739809e+02 2.558739809e+02 4.919439580e+02 4.919439580e+02 9.751632535e+01 9.751632535e+01 5.129183024e+02 5.129183024e+02 1.02 2.370454804e+02 2.370454804e+02 4.580418838e+02 4.580418838e+02 9.144039145e+01 9.144039145e+01 4.792683312e+02 4.792683312e+02 1.04 2.195559176e+02 2.195559176e+02 4.263402553e+02 4.263402553e+02 8.567328547e+01 8.567328547e+01 4.476745384e+02 4.476745384e+02 1.06 2.033087314e+02 2.033087314e+02 3.967017765e+02 3.967017765e+02 8.020287058e+01 8.020287058e+01 4.180179511e+02 4.180179511e+02 1.08 1.882145709e+02 1.882145709e+02 3.689974522e+02 3.689974522e+02 7.501722724e+01 7.501722724e+01 3.901861418e+02 3.901861418e+02 1.10 1.741907361e+02 1.741907361e+02 3.431060999e+02 3.431060999e+02 7.010467481e+01 7.010467481e+01 3.640728852e+02 3.640728852e+02 1.12 1.611606631e+02 1.611606631e+02 3.189138894e+02 3.189138894e+02 6.545378969e+01 6.545378969e+01 3.395778340e+02 3.395778340e+02 1.14 1.490534507e+02 1.490534507e+02 2.963139087e+02 2.963139087e+02 6.105342056e+01 6.105342056e+01 3.166062089e+02 3.166062089e+02 1.16 1.378034245e+02 1.378034245e+02 2.752057551e+02 2.752057551e+02 5.689270071e+01 5.689270071e+01 2.950685055e+02 2.950685055e+02 1.18 1.273497357e+02 1.273497357e+02 2.554951503e+02 2.554951503e+02 5.296105794e+01 5.296105794e+01 2.748802152e+02 2.748802152e+02 1.20 1.176359920e+02 1.176359920e+02 2.370935768e+02 2.370935768e+02 4.924822220e+01 4.924822220e+01 2.559615599e+02 2.559615599e+02 1.22 1.086099173e+02 1.086099173e+02 2.199179362e+02 2.199179362e+02 4.574423119e+01 4.574423119e+01 2.382372410e+02 2.382372410e+02 1.24 1.002230389e+02 1.002230389e+02 2.038902266e+02 2.038902266e+02 4.243943411e+01 4.243943411e+01 2.216361997e+02 2.216361997e+02 1.26 9.243039919e+01 9.243039919e+01 1.889372394e+02 1.889372394e+02 3.932449385e+01 3.932449385e+01 2.060913907e+02 2.060913907e+02 1.28 8.519028944e+01 8.519028944e+01 1.749902730e+02 1.749902730e+02 3.639038760e+01 3.639038760e+01 1.915395666e+02 1.915395666e+02 1.30 7.846400559e+01 7.846400559e+01 1.619848636e+02 1.619848636e+02 3.362840634e+01 3.362840634e+01 1.779210736e+02 1.779210736e+02 1.32 7.221562240e+01 7.221562240e+01 1.498605314e+02 1.498605314e+02 3.103015301e+01 3.103015301e+01 1.651796575e+02 1.651796575e+02 1.34 6.641178556e+01 6.641178556e+01 1.385605420e+02 1.385605420e+02 2.858753980e+01 2.858753980e+01 1.532622796e+02 1.532622796e+02 1.36 6.102151997e+01 6.102151997e+01 1.280316814e+02 1.280316814e+02 2.629278448e+01 2.629278448e+01 1.421189421e+02 1.421189421e+02 1.38 5.601605294e+01 5.601605294e+01 1.182240438e+02 1.182240438e+02 2.413840602e+01 2.413840602e+01 1.317025230e+02 1.317025230e+02 1.40 5.136865114e+01 5.136865114e+01 1.090908329e+02 1.090908329e+02 2.211721946e+01 2.211721946e+01 1.219686181e+02 1.219686181e+02 1.42 4.705447007e+01 4.705447007e+01 1.005881736e+02 1.005881736e+02 2.022233035e+01 2.022233035e+01 1.128753930e+02 1.128753930e+02 1.44 4.305041530e+01 4.305041530e+01 9.267493590e+01 9.267493590e+01 1.844712854e+01 1.844712854e+01 1.043834415e+02 1.043834415e+02 1.46 3.933501422e+01 3.933501422e+01 8.531256804e+01 8.531256804e+01 1.678528168e+01 1.678528168e+01 9.645565179e+01 9.645565179e+01 1.48 3.588829774e+01 3.588829774e+01 7.846494053e+01 7.846494053e+01 1.523072838e+01 1.523072838e+01 8.905707962e+01 8.905707962e+01 1.50 3.269169096e+01 3.269169096e+01 7.209819861e+01 7.209819861e+01 1.377767100e+01 1.377767100e+01 8.215482827e+01 8.215482827e+01 1.52 2.972791223e+01 2.972791223e+01 6.618062378e+01 6.618062378e+01 1.242056840e+01 1.242056840e+01 7.571793456e+01 7.571793456e+01 1.54 2.698087979e+01 2.698087979e+01 6.068250349e+01 6.068250349e+01 1.115412833e+01 1.115412833e+01 6.971726103e+01 6.971726103e+01 1.56 2.443562556e+01 2.443562556e+01 5.557600845e+01 5.557600845e+01 9.973299890e+00 9.973299890e+00 6.412539380e+01 6.412539380e+01 1.58 2.207821537e+01 2.207821537e+01 5.083507733e+01 5.083507733e+01 8.873265807e+00 8.873265807e+00 5.891654580e+01 5.891654580e+01 1.60 1.989567520e+01 1.989567520e+01 4.643530826e+01 4.643530826e+01 7.849434714e+00 7.849434714e+00 5.406646525e+01 5.406646525e+01 1.62 1.787592292e+01 1.787592292e+01 4.235385681e+01 4.235385681e+01 6.897433438e+00 6.897433438e+00 4.955234894e+01 4.955234894e+01 1.64 1.600770517e+01 1.600770517e+01 3.856934004e+01 3.856934004e+01 6.013099309e+00 6.013099309e+00 4.535276016e+01 4.535276016e+01 1.66 1.428053885e+01 1.428053885e+01 3.506174632e+01 3.506174632e+01 5.192472528e+00 5.192472528e+00 4.144755107e+01 4.144755107e+01 1.68 1.268465700e+01 1.268465700e+01 3.181235049e+01 3.181235049e+01 4.431788616e+00 4.431788616e+00 3.781778926e+01 3.781778926e+01 1.70 1.121095865e+01 1.121095865e+01 2.880363417e+01 2.880363417e+01 3.727470961e+00 3.727470961e+00 3.444568823e+01 3.444568823e+01 1.72 9.850962294e+00 9.850962294e+00 2.601921080e+01 2.601921080e+01 3.076123491e+00 3.076123491e+00 3.131454170e+01 3.131454170e+01 1.74 8.596762879e+00 8.596762879e+00 2.344375524e+01 2.344375524e+01 2.474523466e+00 2.474523466e+00 2.840866143e+01 2.840866143e+01 1.76 7.440991798e+00 7.440991798e+00 2.106293755e+01 2.106293755e+01 1.919614427e+00 1.919614427e+00 2.571331850e+01 2.571331850e+01 1.78 6.376779866e+00 6.376779866e+00 1.886336086e+01 1.886336086e+01 1.408499295e+00 1.408499295e+00 2.321468772e+01 2.321468772e+01 1.80 5.397722933e+00 5.397722933e+00 1.683250290e+01 1.683250290e+01 9.384336396e-01 9.384336396e-01 2.089979517e+01 2.089979517e+01 1.82 4.497849970e+00 4.497849970e+00 1.495866112e+01 1.495866112e+01 5.068191154e-01 5.068191154e-01 1.875646860e+01 1.875646860e+01 1.84 3.671593450e+00 3.671593450e+00 1.323090116e+01 1.323090116e+01 1.111970796e-01 1.111970796e-01 1.677329056e+01 1.677329056e+01 1.86 2.913761824e+00 2.913761824e+00 1.163900841e+01 1.163900841e+01 -2.507576092e-01 -2.507576092e-01 1.493955412e+01 1.493955412e+01 1.88 2.219513961e+00 2.219513961e+00 1.017344255e+01 1.017344255e+01 -5.812426049e-01 -5.812426049e-01 1.324522108e+01 1.324522108e+01 1.90 1.584335385e+00 1.584335385e+00 8.825294855e+00 8.825294855e+00 -8.823339011e-01 -8.823339011e-01 1.168088249e+01 1.168088249e+01 1.92 1.004016192e+00 1.004016192e+00 7.586248128e+00 7.586248128e+00 -1.155991469e+00 -1.155991469e+00 1.023772138e+01 1.023772138e+01 1.94 4.746305052e-01 4.746305052e-01 6.448539046e+00 6.448539046e+00 -1.404064703e+00 -1.404064703e+00 8.907477620e+00 8.907477620e+00 1.96 -7.482630556e-03 -7.482630556e-03 5.404922871e+00 5.404922871e+00 -1.628297684e+00 -1.628297684e+00 7.682414657e+00 7.682414657e+00 1.98 -4.457370299e-01 -4.457370299e-01 4.448640289e+00 4.448640289e+00 -1.830334247e+00 -1.830334247e+00 6.555288254e+00 6.555288254e+00 2.00 -8.433159172e-01 -8.433159172e-01 3.573386318e+00 3.573386318e+00 -2.011722864e+00 -2.011722864e+00 5.519316918e+00 5.519316918e+00 2.02 -1.203187337e+00 -1.203187337e+00 2.773281132e+00 2.773281132e+00 -2.173921350e+00 -2.173921350e+00 4.568154040e+00 4.568154040e+00 2.04 -1.528118505e+00 -1.528118505e+00 2.042842677e+00 2.042842677e+00 -2.318301378e+00 -2.318301378e+00 3.695861616e+00 3.695861616e+00 2.06 -1.820689182e+00 -1.820689182e+00 1.376961004e+00 1.376961004e+00 -2.446152823e+00 -2.446152823e+00 2.896885472e+00 2.896885472e+00 2.08 -2.083304132e+00 -2.083304132e+00 7.708741883e-01 7.708741883e-01 -2.558687925e+00 -2.558687925e+00 2.166031908e+00 2.166031908e+00 2.10 -2.318204738e+00 -2.318204738e+00 2.201457446e-01 2.201457446e-01 -2.657045288e+00 -2.657045288e+00 1.498445695e+00 1.498445695e+00 2.12 -2.527479833e+00 -2.527479833e+00 -2.793565405e-01 -2.793565405e-01 -2.742293705e+00 -2.742293705e+00 8.895893354e-01 8.895893354e-01 2.14 -2.713075799e+00 -2.713075799e+00 -7.314804542e-01 -7.314804542e-01 -2.815435825e+00 -2.815435825e+00 3.352235289e-01 3.352235289e-01 2.16 -2.876805989e+00 -2.876805989e+00 -1.139807964e+00 -1.139807964e+00 -2.877411662e+00 -2.877411662e+00 -1.686112300e-01 -1.686112300e-01 2.18 -3.020359522e+00 -3.020359522e+00 -1.507672648e+00 -1.507672648e+00 -2.929101941e+00 -2.929101941e+00 -6.256119770e-01 -6.256119770e-01 2.20 -3.145309483e+00 -3.145309483e+00 -1.838176030e+00 -1.838176030e+00 -2.971331305e+00 -2.971331305e+00 -1.039229590e+00 -1.039229590e+00 2.22 -3.253120589e+00 -3.253120589e+00 -2.134202891e+00 -2.134202891e+00 -3.004871373e+00 -3.004871373e+00 -1.412684143e+00 -1.412684143e+00 2.24 -3.345156338e+00 -3.345156338e+00 -2.398435599e+00 -2.398435599e+00 -3.030443655e+00 -3.030443655e+00 -1.748979355e+00 -1.748979355e+00 2.26 -3.422685689e+00 -3.422685689e+00 -2.633367539e+00 -2.633367539e+00 -3.048722333e+00 -3.048722333e+00 -2.050916188e+00 -2.050916188e+00 2.28 -3.486889298e+00 -3.486889298e+00 -2.841315688e+00 -2.841315688e+00 -3.060336912e+00 -3.060336912e+00 -2.321105637e+00 -2.321105637e+00 2.30 -3.538865353e+00 -3.538865353e+00 -3.024432390e+00 -3.024432390e+00 -3.065874742e+00 -3.065874742e+00 -2.561980754e+00 -2.561980754e+00 2.32 -3.579635015e+00 -3.579635015e+00 -3.184716371e+00 -3.184716371e+00 -3.065883420e+00 -3.065883420e+00 -2.775807960e+00 -2.775807960e+00 2.34 -3.610147511e+00 -3.610147511e+00 -3.324023063e+00 -3.324023063e+00 -3.060873073e+00 -3.060873073e+00 -2.964697676e+00 -2.964697676e+00 2.36 -3.631284887e+00 -3.631284887e+00 -3.444074253e+00 -3.444074253e+00 -3.051318531e+00 -3.051318531e+00 -3.130614315e+00 -3.130614315e+00 2.38 -3.643866462e+00 -3.643866462e+00 -3.546467114e+00 -3.546467114e+00 -3.037661384e+00 -3.037661384e+00 -3.275385674e+00 -3.275385674e+00 2.40 -3.648652979e+00 -3.648652979e+00 -3.632682658e+00 -3.632682658e+00 -3.020311944e+00 -3.020311944e+00 -3.400711755e+00 -3.400711755e+00 2.42 -3.646350495e+00 -3.646350495e+00 -3.704093638e+00 -3.704093638e+00 -2.999651101e+00 -2.999651101e+00 -3.508173044e+00 -3.508173044e+00 2.44 -3.637614018e+00 -3.637614018e+00 -3.761971938e+00 -3.761971938e+00 -2.976032086e+00 -2.976032086e+00 -3.599238298e+00 -3.599238298e+00 2.46 -3.623050904e+00 -3.623050904e+00 -3.807495486e+00 -3.807495486e+00 -2.949782138e+00 -2.949782138e+00 -3.675271844e+00 -3.675271844e+00 2.48 -3.603224037e+00 -3.603224037e+00 -3.841754707e+00 -3.841754707e+00 -2.921204088e+00 -2.921204088e+00 -3.737540437e+00 -3.737540437e+00 2.50 -3.578654805e+00 -3.578654805e+00 -3.865758567e+00 -3.865758567e+00 -2.890577857e+00 -2.890577857e+00 -3.787219688e+00 -3.787219688e+00 2.52 -3.549825878e+00 -3.549825878e+00 -3.880440212e+00 -3.880440212e+00 -2.858161873e+00 -2.858161873e+00 -3.825400104e+00 -3.825400104e+00 2.54 -3.517183812e+00 -3.517183812e+00 -3.886662236e+00 -3.886662236e+00 -2.824194411e+00 -2.824194411e+00 -3.853092741e+00 -3.853092741e+00 2.56 -3.481141482e+00 -3.481141482e+00 -3.885221607e+00 -3.885221607e+00 -2.788894861e+00 -2.788894861e+00 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