# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Eich-S-M-Beinke-D-Schmitz-G--Fe-Cr # implementation = 2015--Eich-S-M--Fe-Cr--LAMMPS--ipr1 # composition = CrFe # 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 6.438521343e+03 6.438521343e+03 nan nan 0.76 nan nan nan nan 5.813307861e+03 5.813307861e+03 nan nan 0.78 nan nan nan nan 5.252635685e+03 5.252635685e+03 nan nan 0.80 nan nan nan nan 4.748432968e+03 4.748432968e+03 nan nan 0.82 nan nan nan nan 4.293264152e+03 4.293264152e+03 nan nan 0.84 nan nan nan nan 3.881037171e+03 3.881037171e+03 nan nan 0.86 6.251428700e+03 6.251428700e+03 nan nan 3.506370406e+03 3.506370406e+03 nan nan 0.88 5.716449832e+03 5.716449832e+03 nan nan 3.165096129e+03 3.165096129e+03 nan nan 0.90 5.230379619e+03 5.230379619e+03 nan nan 2.854072257e+03 2.854072257e+03 nan nan 0.92 4.788243338e+03 4.788243338e+03 nan nan 2.570295961e+03 2.570295961e+03 nan nan 0.94 4.385309828e+03 4.385309828e+03 nan nan 2.310939614e+03 2.310939614e+03 nan nan 0.96 4.017235641e+03 4.017235641e+03 5.735377670e+03 5.735377670e+03 2.073634571e+03 2.073634571e+03 6.139014913e+03 6.139014913e+03 0.98 3.679980552e+03 3.679980552e+03 5.285994411e+03 5.285994411e+03 1.856385954e+03 1.856385954e+03 5.666059079e+03 5.666059079e+03 1.00 3.369901964e+03 3.369901964e+03 4.871932796e+03 4.871932796e+03 1.657228204e+03 1.657228204e+03 5.230906472e+03 5.230906472e+03 1.02 3.084205682e+03 3.084205682e+03 4.490227148e+03 4.490227148e+03 1.474541120e+03 1.474541120e+03 4.830031749e+03 4.830031749e+03 1.04 2.820479750e+03 2.820479750e+03 4.138136282e+03 4.138136282e+03 1.306828779e+03 1.306828779e+03 4.460230852e+03 4.460230852e+03 1.06 2.576557771e+03 2.576557771e+03 3.813286425e+03 3.813286425e+03 1.152782200e+03 1.152782200e+03 4.118571616e+03 4.118571616e+03 1.08 2.350411319e+03 2.350411319e+03 3.513557098e+03 3.513557098e+03 1.011307983e+03 1.011307983e+03 3.802681474e+03 3.802681474e+03 1.10 2.140342487e+03 2.140342487e+03 3.236897780e+03 3.236897780e+03 8.814045360e+02 8.814045360e+02 3.510414718e+03 3.510414718e+03 1.12 1.945407597e+03 1.945407597e+03 2.981316860e+03 2.981316860e+03 7.621056133e+02 7.621056133e+02 3.239646148e+03 3.239646148e+03 1.14 1.764443693e+03 1.764443693e+03 2.744972567e+03 2.744972567e+03 6.524950351e+02 6.524950351e+02 2.988416967e+03 2.988416967e+03 1.16 1.596285829e+03 1.596285829e+03 2.526099374e+03 2.526099374e+03 5.517033893e+02 5.517033893e+02 2.755042792e+03 2.755042792e+03 1.18 1.439897384e+03 1.439897384e+03 2.323016764e+03 2.323016764e+03 4.589362072e+02 4.589362072e+02 2.537985735e+03 2.537985735e+03 1.20 1.294345965e+03 1.294345965e+03 2.134133648e+03 2.134133648e+03 3.734793063e+02 3.734793063e+02 2.335853716e+03 2.335853716e+03 1.22 1.158770464e+03 1.158770464e+03 1.957986599e+03 1.957986599e+03 2.948782275e+02 2.948782275e+02 2.147387795e+03 2.147387795e+03 1.24 1.032428866e+03 1.032428866e+03 1.793488623e+03 1.793488623e+03 2.295797093e+02 2.295797093e+02 1.971504522e+03 1.971504522e+03 1.26 9.146390862e+02 9.146390862e+02 1.639451762e+03 1.639451762e+03 1.791730007e+02 1.791730007e+02 1.807446191e+03 1.807446191e+03 1.28 8.047476308e+02 8.047476308e+02 1.494919567e+03 1.494919567e+03 1.400888289e+02 1.400888289e+02 1.654381022e+03 1.654381022e+03 1.30 7.021656439e+02 7.021656439e+02 1.359245582e+03 1.359245582e+03 1.097041219e+02 1.097041219e+02 1.511365277e+03 1.511365277e+03 1.32 6.063473066e+02 6.063473066e+02 1.231871240e+03 1.231871240e+03 8.603499936e+01 8.603499936e+01 1.377501876e+03 1.377501876e+03 1.34 5.167554909e+02 5.167554909e+02 1.112268291e+03 1.112268291e+03 6.755974356e+01 6.755974356e+01 1.251937011e+03 1.251937011e+03 1.36 4.329018408e+02 4.329018408e+02 9.999189289e+02 9.999189289e+02 5.310678419e+01 5.310678419e+01 1.133848513e+03 1.133848513e+03 1.38 3.543436162e+02 3.543436162e+02 8.943048817e+02 8.943048817e+02 4.176637288e+01 4.176637288e+01 1.022563143e+03 1.022563143e+03 1.40 2.814149103e+02 2.814149103e+02 7.949109261e+02 7.949109261e+02 3.283241946e+01 3.283241946e+01 9.175947078e+02 9.175947078e+02 1.42 2.214334631e+02 2.214334631e+02 7.012441811e+02 7.012441811e+02 2.576104492e+01 2.576104492e+01 8.184821107e+02 8.184821107e+02 1.44 1.742923070e+02 1.742923070e+02 6.128832128e+02 6.128832128e+02 2.013950891e+01 2.013950891e+01 7.248581962e+02 7.248581962e+02 1.46 1.372404659e+02 1.372404659e+02 5.294278599e+02 5.294278599e+02 1.565254757e+01 1.565254757e+01 6.364084851e+02 6.364084851e+02 1.48 1.080907177e+02 1.080907177e+02 4.504799684e+02 4.504799684e+02 1.205592386e+01 1.205592386e+01 5.528412098e+02 5.528412098e+02 1.50 8.514179820e+01 8.514179820e+01 3.757149471e+02 3.757149471e+02 9.163935327e+00 9.163935327e+00 4.738741597e+02 4.738741597e+02 1.52 6.706580620e+01 6.706580620e+01 3.049706201e+02 3.049706201e+02 6.838874223e+00 6.838874223e+00 3.992261128e+02 3.992261128e+02 1.54 5.281925763e+01 5.281925763e+01 2.433503581e+02 2.433503581e+02 4.973349736e+00 4.973349736e+00 3.286133177e+02 3.286133177e+02 1.56 4.158270175e+01 4.158270175e+01 1.940032381e+02 1.940032381e+02 3.479335452e+00 3.479335452e+00 2.644117711e+02 2.644117711e+02 1.58 3.271198885e+01 3.271198885e+01 1.545254864e+02 1.545254864e+02 2.284548748e+00 2.284548748e+00 2.123155315e+02 2.123155315e+02 1.60 2.569511907e+01 2.569511907e+01 1.229548312e+02 1.229548312e+02 1.330299242e+00 1.330299242e+00 1.703937224e+02 1.703937224e+02 1.62 2.012866420e+01 2.012866420e+01 9.771324909e+01 9.771324909e+01 5.700270580e-01 5.700270580e-01 1.366596755e+02 1.366596755e+02 1.64 1.569551399e+01 1.569551399e+01 7.753459863e+01 7.753459863e+01 -3.287194412e-02 -3.287194412e-02 1.095191931e+02 1.095191931e+02 1.66 1.214973860e+01 1.214973860e+01 6.141113813e+01 6.141113813e+01 -5.076924487e-01 -5.076924487e-01 8.769077366e+01 8.769077366e+01 1.68 9.301417293e+00 9.301417293e+00 4.853760177e+01 4.853760177e+01 -8.779357175e-01 -8.779357175e-01 7.014479282e+01 7.014479282e+01 1.70 7.002585474e+00 7.002585474e+00 3.826993150e+01 3.826993150e+01 -1.162888137e+00 -1.162888137e+00 5.604814595e+01 5.604814595e+01 1.72 5.138035703e+00 5.138035703e+00 3.009111723e+01 3.009111723e+01 -1.378224981e+00 -1.378224981e+00 4.472650471e+01 4.472650471e+01 1.74 3.620130766e+00 3.620130766e+00 2.358363267e+01 2.358363267e+01 -1.536430245e+00 -1.536430245e+00 3.563585780e+01 3.563585780e+01 1.76 2.382309160e+00 2.382309160e+00 1.841113997e+01 1.841113997e+01 -1.647303996e+00 -1.647303996e+00 2.833620960e+01 2.833620960e+01 1.78 1.371521765e+00 1.371521765e+00 1.430206593e+01 1.430206593e+01 -1.719620592e+00 -1.719620592e+00 2.247192431e+01 2.247192431e+01 1.80 5.445248548e-01 5.445248548e-01 1.103053365e+01 1.103053365e+01 -1.762498004e+00 -1.762498004e+00 1.775737627e+01 1.775737627e+01 1.82 -1.338923132e-01 -1.338923132e-01 8.420664846e+00 8.420664846e+00 -1.783492829e+00 -1.783492829e+00 1.396419950e+01 1.396419950e+01 1.84 -6.920791722e-01 -6.920791722e-01 6.335971896e+00 6.335971896e+00 -1.788562678e+00 -1.788562678e+00 1.090945740e+01 1.090945740e+01 1.86 -1.152469461e+00 -1.152469461e+00 4.667752838e+00 4.667752838e+00 -1.783104268e+00 -1.783104268e+00 8.446705152e+00 8.446705152e+00 1.88 -1.532139839e+00 -1.532139839e+00 3.329154280e+00 3.329154280e+00 -1.771920301e+00 -1.771920301e+00 6.457580974e+00 6.457580974e+00 1.90 -1.844671916e+00 -1.844671916e+00 2.252583963e+00 2.252583963e+00 -1.757499004e+00 -1.757499004e+00 4.846380500e+00 4.846380500e+00 1.92 -2.101071342e+00 -2.101071342e+00 1.384708296e+00 1.384708296e+00 -1.741702249e+00 -1.741702249e+00 3.536035793e+00 3.536035793e+00 1.94 -2.310408536e+00 -2.310408536e+00 6.816697070e-01 6.816697070e-01 -1.726110831e+00 -1.726110831e+00 2.464729482e+00 2.464729482e+00 1.96 -2.480283889e+00 -2.480283889e+00 1.076109215e-01 1.076109215e-01 -1.712093609e+00 -1.712093609e+00 1.584260802e+00 1.584260802e+00 1.98 -2.616889523e+00 -2.616889523e+00 -3.662285787e-01 -3.662285787e-01 -1.700862225e+00 -1.700862225e+00 8.570206024e-01 8.570206024e-01 2.00 -2.725069103e+00 -2.725069103e+00 -7.629865034e-01 -7.629865034e-01 -1.693512286e+00 -1.693512286e+00 2.494438469e-01 2.494438469e-01 2.02 -2.808105004e+00 -2.808105004e+00 -1.100665204e+00 -1.100665204e+00 -1.691058428e+00 -1.691058428e+00 -2.630941968e-01 -2.630941968e-01 2.04 -2.868484531e+00 -2.868484531e+00 -1.392639581e+00 -1.392639581e+00 -1.694215326e+00 -1.694215326e+00 -6.985157977e-01 -6.985157977e-01 2.06 -2.909270292e+00 -2.909270292e+00 -1.648437968e+00 -1.648437968e+00 -1.702568969e+00 -1.702568969e+00 -1.070867581e+00 -1.070867581e+00 2.08 -2.933834211e+00 -2.933834211e+00 -1.875287485e+00 -1.875287485e+00 -1.715423984e+00 -1.715423984e+00 -1.391321172e+00 -1.391321172e+00 2.10 -2.945226793e+00 -2.945226793e+00 -2.078952936e+00 -2.078952936e+00 -1.732104269e+00 -1.732104269e+00 -1.668299506e+00 -1.668299506e+00 2.12 -2.946193394e+00 -2.946193394e+00 -2.264015347e+00 -2.264015347e+00 -1.751925291e+00 -1.751925291e+00 -1.908052832e+00 -1.908052832e+00 2.14 -2.939318883e+00 -2.939318883e+00 -2.433393394e+00 -2.433393394e+00 -1.774194775e+00 -1.774194775e+00 -2.115628861e+00 -2.115628861e+00 2.16 -2.927416224e+00 -2.927416224e+00 -2.588841807e+00 -2.588841807e+00 -1.798214838e+00 -1.798214838e+00 -2.296015965e+00 -2.296015965e+00 2.18 -2.912030083e+00 -2.912030083e+00 -2.731573542e+00 -2.731573542e+00 -1.823281016e+00 -1.823281016e+00 -2.453600277e+00 -2.453600277e+00 2.20 -2.894090142e+00 -2.894090142e+00 -2.862536769e+00 -2.862536769e+00 -1.848682392e+00 -1.848682392e+00 -2.592371086e+00 -2.592371086e+00 2.22 -2.874451007e+00 -2.874451007e+00 -2.982564341e+00 -2.982564341e+00 -1.873782790e+00 -1.873782790e+00 -2.715910173e+00 -2.715910173e+00 2.24 -2.853909182e+00 -2.853909182e+00 -3.092447229e+00 -3.092447229e+00 -1.898069231e+00 -1.898069231e+00 -2.827218334e+00 -2.827218334e+00 2.26 -2.833217698e+00 -2.833217698e+00 -3.192794267e+00 -3.192794267e+00 -1.921035613e+00 -1.921035613e+00 -2.928329799e+00 -2.928329799e+00 2.28 -2.813096740e+00 -2.813096740e+00 -3.283899394e+00 -3.283899394e+00 -1.942208743e+00 -1.942208743e+00 -3.020607825e+00 -3.020607825e+00 2.30 -2.794240115e+00 -2.794240115e+00 -3.366069447e+00 -3.366069447e+00 -1.961491067e+00 -1.961491067e+00 -3.105053483e+00 -3.105053483e+00 2.32 -2.777323945e+00 -2.777323945e+00 -3.439718127e+00 -3.439718127e+00 -1.978996115e+00 -1.978996115e+00 -3.182518226e+00 -3.182518226e+00 2.34 -2.763043734e+00 -2.763043734e+00 -3.505185637e+00 -3.505185637e+00 -1.994831031e+00 -1.994831031e+00 -3.253788154e+00 -3.253788154e+00 2.36 -2.751722506e+00 -2.751722506e+00 -3.562769263e+00 -3.562769263e+00 -2.009090842e+00 -2.009090842e+00 -3.319594914e+00 -3.319594914e+00 2.38 -2.742950985e+00 -2.742950985e+00 -3.612644782e+00 -3.612644782e+00 -2.021782112e+00 -2.021782112e+00 -3.380137888e+00 -3.380137888e+00 2.40 -2.735985312e+00 -2.735985312e+00 -3.654603729e+00 -3.654603729e+00 -2.032708377e+00 -2.032708377e+00 -3.435172178e+00 -3.435172178e+00 2.42 -2.730089707e+00 -2.730089707e+00 -3.688426039e+00 -3.688426039e+00 -2.041676932e+00 -2.041676932e+00 -3.484522415e+00 -3.484522415e+00 2.44 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