# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Co # implementation = 2018--Jeong-G-U--Pd-Co--LAMMPS--ipr1 # composition = CoPd # 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 2.086799968e+03 2.086799968e+03 nan nan 0.74 nan nan nan nan 1.934047903e+03 1.934047903e+03 nan nan 0.76 nan nan nan nan 1.792099319e+03 1.792099319e+03 nan nan 0.78 nan nan nan nan 1.660210603e+03 1.660210603e+03 nan nan 0.80 nan nan nan nan 1.537688081e+03 1.537688081e+03 nan nan 0.82 nan nan nan nan 1.423884751e+03 1.423884751e+03 nan nan 0.84 2.091769650e+03 2.091769650e+03 nan nan 1.318197211e+03 1.318197211e+03 nan nan 0.86 1.934256823e+03 1.934256823e+03 nan nan 1.220062793e+03 1.220062793e+03 nan nan 0.88 1.788215556e+03 1.788215556e+03 nan nan 1.128956880e+03 1.128956880e+03 nan nan 0.90 1.652830218e+03 1.652830218e+03 nan nan 1.044390392e+03 1.044390392e+03 nan nan 0.92 1.527342047e+03 1.527342047e+03 2.314958476e+03 2.314958476e+03 9.659074377e+02 9.659074377e+02 nan nan 0.94 1.411045257e+03 1.411045257e+03 2.140899312e+03 2.140899312e+03 8.930831144e+02 8.930831144e+02 2.183450740e+03 2.183450740e+03 0.96 1.303283396e+03 1.303283396e+03 1.979460472e+03 1.979460472e+03 8.255214525e+02 8.255214525e+02 2.021682808e+03 2.021682808e+03 0.98 1.203445963e+03 1.203445963e+03 1.829752030e+03 1.829752030e+03 7.628534924e+02 7.628534924e+02 1.871477156e+03 1.871477156e+03 1.00 1.110965241e+03 1.110965241e+03 1.690945304e+03 1.690945304e+03 7.047354856e+02 7.047354856e+02 1.732029374e+03 1.732029374e+03 1.02 1.025313353e+03 1.025313353e+03 1.562268740e+03 1.562268740e+03 6.508472135e+02 6.508472135e+02 1.602589725e+03 1.602589725e+03 1.04 9.459995157e+02 9.459995157e+02 1.443004055e+03 1.443004055e+03 6.008904150e+02 6.008904150e+02 1.482459511e+03 1.482459511e+03 1.06 8.725674804e+02 8.725674804e+02 1.332482653e+03 1.332482653e+03 5.545873175e+02 5.545873175e+02 1.370987673e+03 1.370987673e+03 1.08 8.045931434e+02 8.045931434e+02 1.230082258e+03 1.230082258e+03 5.116792627e+02 5.116792627e+02 1.267567613e+03 1.267567613e+03 1.10 7.416823239e+02 7.416823239e+02 1.135223786e+03 1.135223786e+03 4.719254232e+02 4.719254232e+02 1.171634227e+03 1.171634227e+03 1.12 6.834686909e+02 6.834686909e+02 1.047368409e+03 1.047368409e+03 4.351016030e+02 4.351016030e+02 1.082661126e+03 1.082661126e+03 1.14 6.296118316e+02 6.296118316e+02 9.660148287e+02 9.660148287e+02 4.009991169e+02 4.009991169e+02 1.000158044e+03 1.000158044e+03 1.16 5.797954522e+02 5.797954522e+02 8.906967172e+02 8.906967172e+02 3.694237431e+02 3.694237431e+02 9.236684109e+02 9.236684109e+02 1.18 5.337257003e+02 5.337257003e+02 8.209803379e+02 8.209803379e+02 3.401947455e+02 3.401947455e+02 8.527670931e+02 8.527670931e+02 1.20 4.911296037e+02 4.911296037e+02 7.564623196e+02 7.564623196e+02 3.131439602e+02 3.131439602e+02 7.870582721e+02 7.870582721e+02 1.22 4.517536143e+02 4.517536143e+02 6.967675810e+02 6.967675810e+02 2.881149422e+02 2.881149422e+02 7.261734710e+02 7.261734710e+02 1.24 4.153622533e+02 4.153622533e+02 6.415473934e+02 6.415473934e+02 2.649621692e+02 2.649621692e+02 6.697697070e+02 6.697697070e+02 1.26 3.817368484e+02 3.817368484e+02 5.904775734e+02 5.904775734e+02 2.435502977e+02 2.435502977e+02 6.175277678e+02 6.175277678e+02 1.28 3.506743579e+02 3.506743579e+02 5.432567960e+02 5.432567960e+02 2.237534688e+02 2.237534688e+02 5.691506014e+02 5.691506014e+02 1.30 3.219862758e+02 3.219862758e+02 4.996050217e+02 4.996050217e+02 2.054546601e+02 2.054546601e+02 5.243618125e+02 5.243618125e+02 1.32 2.954976126e+02 2.954976126e+02 4.592620294e+02 4.592620294e+02 1.885450808e+02 1.885450808e+02 4.829042590e+02 4.829042590e+02 1.34 2.710459451e+02 2.710459451e+02 4.219860473e+02 4.219860473e+02 1.729236078e+02 1.729236078e+02 4.445387414e+02 4.445387414e+02 1.36 2.484805334e+02 2.484805334e+02 3.875524772e+02 3.875524772e+02 1.584962582e+02 1.584962582e+02 4.090427801e+02 4.090427801e+02 1.38 2.276614976e+02 2.276614976e+02 3.557527040e+02 3.557527040e+02 1.451756987e+02 1.451756987e+02 3.762094738e+02 3.762094738e+02 1.40 2.084590524e+02 2.084590524e+02 3.263929869e+02 3.263929869e+02 1.328807870e+02 1.328807870e+02 3.458464337e+02 3.458464337e+02 1.42 1.907527935e+02 1.907527935e+02 2.992934249e+02 2.992934249e+02 1.215361443e+02 1.215361443e+02 3.177747902e+02 3.177747902e+02 1.44 1.744310347e+02 1.744310347e+02 2.742869928e+02 2.742869928e+02 1.110717565e+02 1.110717565e+02 2.918282648e+02 2.918282648e+02 1.46 1.593901907e+02 1.593901907e+02 2.512186429e+02 2.512186429e+02 1.014226027e+02 1.014226027e+02 2.678523051e+02 2.678523051e+02 1.48 1.455342018e+02 1.455342018e+02 2.299444681e+02 2.299444681e+02 9.252830826e+01 9.252830826e+01 2.457032778e+02 2.457032778e+02 1.50 1.327740003e+02 1.327740003e+02 2.103309212e+02 2.103309212e+02 8.433282171e+01 8.433282171e+01 2.252477157e+02 2.252477157e+02 1.52 1.210270124e+02 1.210270124e+02 1.922540889e+02 1.922540889e+02 7.678411370e+01 7.678411370e+01 2.063616159e+02 2.063616159e+02 1.54 1.102166964e+02 1.102166964e+02 1.755990148e+02 1.755990148e+02 6.983389602e+01 6.983389602e+01 1.889297850e+02 1.889297850e+02 1.56 1.002721116e+02 1.002721116e+02 1.602590682e+02 1.602590682e+02 6.343736007e+01 6.343736007e+01 1.728452287e+02 1.728452287e+02 1.58 9.112751875e+01 9.112751875e+01 1.461353580e+02 1.461353580e+02 5.755293300e+01 5.755293300e+01 1.580085828e+02 1.580085828e+02 1.60 8.272200766e+01 8.272200766e+01 1.331361851e+02 1.331361851e+02 5.214205061e+01 5.214205061e+01 1.443275827e+02 1.443275827e+02 1.62 7.499915101e+01 7.499915101e+01 1.211765336e+02 1.211765336e+02 4.716894576e+01 4.716894576e+01 1.317165691e+02 1.317165691e+02 1.64 6.790668271e+01 6.790668271e+01 1.101775970e+02 1.101775970e+02 4.260045125e+01 4.260045125e+01 1.200960273e+02 1.200960273e+02 1.66 6.139619869e+01 6.139619869e+01 1.000663370e+02 1.000663370e+02 3.840581628e+01 3.840581628e+01 1.093921575e+02 1.093921575e+02 1.68 5.542287884e+01 5.542287884e+01 9.077507302e+01 9.077507302e+01 3.455653558e+01 3.455653558e+01 9.953647519e+01 9.953647519e+01 1.70 4.994522852e+01 4.994522852e+01 8.224110000e+01 8.224110000e+01 3.102619020e+01 3.102619020e+01 9.046543795e+01 9.046543795e+01 1.72 4.492483829e+01 4.492483829e+01 7.440633305e+01 7.440633305e+01 2.779029942e+01 2.779029942e+01 8.212009875e+01 8.212009875e+01 1.74 4.032616067e+01 4.032616067e+01 6.721697669e+01 6.721697669e+01 2.482618280e+01 2.482618280e+01 7.444578229e+01 7.444578229e+01 1.76 3.611630270e+01 3.611630270e+01 6.062321721e+01 6.062321721e+01 2.211283190e+01 2.211283190e+01 6.739178398e+01 6.739178398e+01 1.78 3.226483320e+01 3.226483320e+01 5.457893655e+01 5.457893655e+01 1.963079081e+01 1.963079081e+01 6.091108944e+01 6.091108944e+01 1.80 2.874360366e+01 2.874360366e+01 4.904144622e+01 4.904144622e+01 1.736204500e+01 1.736204500e+01 5.496011347e+01 5.496011347e+01 1.82 2.552658200e+01 2.552658200e+01 4.397123983e+01 4.397123983e+01 1.528991800e+01 1.528991800e+01 4.949845698e+01 4.949845698e+01 1.84 2.258969800e+01 2.258969800e+01 3.933176312e+01 3.933176312e+01 1.339897519e+01 1.339897519e+01 4.448868069e+01 4.448868069e+01 1.86 1.991069990e+01 1.991069990e+01 3.508920005e+01 3.508920005e+01 1.167493437e+01 1.167493437e+01 3.989609458e+01 3.989609458e+01 1.88 1.746902113e+01 1.746902113e+01 3.121227413e+01 3.121227413e+01 1.010458262e+01 1.010458262e+01 3.568856194e+01 3.568856194e+01 1.90 1.524565664e+01 1.524565664e+01 2.767206364e+01 2.767206364e+01 8.675698898e+00 8.675698898e+00 3.183631700e+01 3.183631700e+01 1.92 1.322304810e+01 1.322304810e+01 2.444183004e+01 2.444183004e+01 7.376982221e+00 7.376982221e+00 2.831179528e+01 2.831179528e+01 1.94 1.138497725e+01 1.138497725e+01 2.149685850e+01 2.149685850e+01 6.197984787e+00 6.197984787e+00 2.508947579e+01 2.508947579e+01 1.96 9.716467026e+00 9.716467026e+00 1.881430977e+01 1.881430977e+01 5.129049879e+00 5.129049879e+00 2.214573422e+01 2.214573422e+01 1.98 8.203689708e+00 8.203689708e+00 1.637308263e+01 1.637308263e+01 4.161254154e+00 4.161254154e+00 1.945870643e+01 1.945870643e+01 2.00 6.833881766e+00 6.833881766e+00 1.415368607e+01 1.415368607e+01 3.286354004e+00 3.286354004e+00 1.700816152e+01 1.700816152e+01 2.02 5.595264805e+00 5.595264805e+00 1.213812073e+01 1.213812073e+01 2.496735748e+00 2.496735748e+00 1.477538380e+01 1.477538380e+01 2.04 4.476972250e+00 4.476972250e+00 1.030976869e+01 1.030976869e+01 1.785369350e+00 1.785369350e+00 1.274306302e+01 1.274306302e+01 2.06 3.468981341e+00 3.468981341e+00 8.653291274e+00 8.653291274e+00 1.145765448e+00 1.145765448e+00 1.089519245e+01 1.089519245e+01 2.08 2.562050060e+00 2.562050060e+00 7.154534164e+00 7.154534164e+00 5.719354441e-01 5.719354441e-01 9.216974041e+00 9.216974041e+00 2.10 1.747658648e+00 1.747658648e+00 5.800439321e+00 5.800439321e+00 5.835445807e-02 5.835445807e-02 7.694730351e+00 7.694730351e+00 2.12 1.017955379e+00 1.017955379e+00 4.578963311e+00 4.578963311e+00 -4.000730664e-01 -4.000730664e-01 6.315822717e+00 6.315822717e+00 2.14 3.657062953e-01 3.657062953e-01 3.479001502e+00 3.479001502e+00 -8.080452829e-01 -8.080452829e-01 5.068575216e+00 5.068575216e+00 2.16 -2.157513914e-01 -2.157513914e-01 2.490317774e+00 2.490317774e+00 -1.169892564e+00 -1.169892564e+00 3.942204043e+00 3.942204043e+00 2.18 -7.325524775e-01 -7.325524775e-01 1.603479322e+00 1.603479322e+00 -1.489604986e+00 -1.489604986e+00 2.926751923e+00 2.926751923e+00 2.20 -1.190343783e+00 -1.190343783e+00 8.097962076e-01 8.097962076e-01 -1.770857826e+00 -1.770857826e+00 2.013027203e+00 2.013027203e+00 2.22 -1.594321222e+00 -1.594321222e+00 1.012653160e-01 1.012653160e-01 -2.017035210e+00 -2.017035210e+00 1.192547309e+00 1.192547309e+00 2.24 -1.949264150e+00 -1.949264150e+00 -5.294815897e-01 -5.294815897e-01 -2.231252047e+00 -2.231252047e+00 4.574862454e-01 4.574862454e-01 2.26 -2.259567165e+00 -2.259567165e+00 -1.089226012e+00 -1.089226012e+00 -2.416374363e+00 -2.416374363e+00 -1.993741314e-01 -1.993741314e-01 2.28 -2.529269571e+00 -2.529269571e+00 -1.584207330e+00 -1.584207330e+00 -2.575038152e+00 -2.575038152e+00 -7.846893302e-01 -7.846893302e-01 2.30 -2.762082649e+00 -2.762082649e+00 -2.020164131e+00 -2.020164131e+00 -2.709666852e+00 -2.709666852e+00 -1.304594186e+00 -1.304594186e+00 2.32 -2.961414909e+00 -2.961414909e+00 -2.402372490e+00 -2.402372490e+00 -2.822487538e+00 -2.822487538e+00 -1.764741785e+00 -1.764741785e+00 2.34 -3.130395461e+00 -3.130395461e+00 -2.735681428e+00 -2.735681428e+00 -2.915545927e+00 -2.915545927e+00 -2.170339581e+00 -2.170339581e+00 2.36 -3.271895646e+00 -3.271895646e+00 -3.024545743e+00 -3.024545743e+00 -2.990720278e+00 -2.990720278e+00 -2.526182878e+00 -2.526182878e+00 2.38 -3.388549051e+00 -3.388549051e+00 -3.273056407e+00 -3.273056407e+00 -3.049734266e+00 -3.049734266e+00 -2.836685894e+00 -2.836685894e+00 2.40 -3.482770023e+00 -3.482770023e+00 -3.484968695e+00 -3.484968695e+00 -3.094168906e+00 -3.094168906e+00 -3.105910551e+00 -3.105910551e+00 2.42 -3.556770800e+00 -3.556770800e+00 -3.663728227e+00 -3.663728227e+00 -3.125473591e+00 -3.125473591e+00 -3.337593168e+00 -3.337593168e+00 2.44 -3.612577350e+00 -3.612577350e+00 -3.812495056e+00 -3.812495056e+00 -3.144976312e+00 -3.144976312e+00 -3.535169202e+00 -3.535169202e+00 2.46 -3.652044015e+00 -3.652044015e+00 -3.934165958e+00 -3.934165958e+00 -3.153893114e+00 -3.153893114e+00 -3.701796171e+00 -3.701796171e+00 2.48 -3.676867053e+00 -3.676867053e+00 -4.031395045e+00 -4.031395045e+00 -3.153336850e+00 -3.153336850e+00 -3.840374901e+00 -3.840374901e+00 2.50 -3.688597152e+00 -3.688597152e+00 -4.106612825e+00 -4.106612825e+00 -3.144325273e+00 -3.144325273e+00 -3.953569198e+00 -3.953569198e+00 2.52 -3.688650996e+00 -3.688650996e+00 -4.162043830e+00 -4.162043830e+00 -3.127788532e+00 -3.127788532e+00 -4.043824077e+00 -4.043824077e+00 2.54 -3.678321951e+00 -3.678321951e+00 -4.199722902e+00 -4.199722902e+00 -3.104576089e+00 -3.104576089e+00 -4.113382637e+00 -4.113382637e+00 2.56 -3.658789932e+00 -3.658789932e+00 -4.221510254e+00 -4.221510254e+00 -3.075463129e+00 -3.075463129e+00 -4.164301688e+00 -4.164301688e+00 2.58 -3.631130526e+00 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