# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2005--Lee-B-J-Wirth-B-D-Shim-J-H-et-al--Fe-Cu # implementation = 2005--Lee-B-J--Fe-Cu--LAMMPS--ipr1 # composition = CuFe # 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 4.240664418e+02 4.240664418e+02 nan nan 0.68 nan nan nan nan 3.962546214e+02 3.962546214e+02 nan nan 0.70 nan nan nan nan 3.701734377e+02 3.701734377e+02 nan nan 0.72 nan nan nan nan 3.457184592e+02 3.457184592e+02 nan nan 0.74 nan nan nan nan 3.227914488e+02 3.227914488e+02 nan nan 0.76 nan nan nan nan 3.012999989e+02 3.012999989e+02 nan nan 0.78 4.610479824e+02 4.610479824e+02 nan nan 2.811571869e+02 2.811571869e+02 nan nan 0.80 4.300609282e+02 4.300609282e+02 nan nan 2.622812520e+02 2.622812520e+02 nan nan 0.82 4.010543741e+02 4.010543741e+02 nan nan 2.445952904e+02 2.445952904e+02 nan nan 0.84 3.739054712e+02 3.739054712e+02 6.227564556e+02 6.227564556e+02 2.280269693e+02 2.280269693e+02 nan nan 0.86 3.484988415e+02 3.484988415e+02 5.810679441e+02 5.810679441e+02 2.125082571e+02 2.125082571e+02 6.496100480e+02 6.496100480e+02 0.88 3.247261293e+02 3.247261293e+02 5.420268295e+02 5.420268295e+02 1.979751703e+02 1.979751703e+02 6.068274935e+02 6.068274935e+02 0.90 3.024855783e+02 3.024855783e+02 5.054709812e+02 5.054709812e+02 1.843675348e+02 1.843675348e+02 5.667156465e+02 5.667156465e+02 0.92 2.816816356e+02 2.816816356e+02 4.712479119e+02 4.712479119e+02 1.716287617e+02 1.716287617e+02 5.291140806e+02 5.291140806e+02 0.94 2.622245776e+02 2.622245776e+02 4.392142168e+02 4.392142168e+02 1.597056363e+02 1.597056363e+02 4.938716756e+02 4.938716756e+02 0.96 2.440301596e+02 2.440301596e+02 4.092350456e+02 4.092350456e+02 1.485481191e+02 1.485481191e+02 4.608460978e+02 4.608460978e+02 0.98 2.270192863e+02 2.270192863e+02 3.811836049e+02 3.811836049e+02 1.381091595e+02 1.381091595e+02 4.299033076e+02 4.299033076e+02 1.00 2.111177012e+02 2.111177012e+02 3.549406885e+02 3.549406885e+02 1.283445196e+02 1.283445196e+02 4.009170935e+02 4.009170935e+02 1.02 1.962556954e+02 1.962556954e+02 3.303942349e+02 3.303942349e+02 1.192126085e+02 1.192126085e+02 3.737686313e+02 3.737686313e+02 1.04 1.823678335e+02 1.823678335e+02 3.074389098e+02 3.074389098e+02 1.106743270e+02 1.106743270e+02 3.483460668e+02 3.483460668e+02 1.06 1.693926960e+02 1.693926960e+02 2.859757133e+02 2.859757133e+02 1.026929203e+02 1.026929203e+02 3.245441212e+02 3.245441212e+02 1.08 1.572726371e+02 1.572726371e+02 2.659116086e+02 2.659116086e+02 9.523384055e+01 9.523384055e+01 3.022637179e+02 3.022637179e+02 1.10 1.459535566e+02 1.459535566e+02 2.471591726e+02 2.471591726e+02 8.826461650e+01 8.826461650e+01 2.814116297e+02 2.814116297e+02 1.12 1.353846862e+02 1.353846862e+02 2.296362666e+02 2.296362666e+02 8.175473121e+01 8.175473121e+01 2.619001450e+02 2.619001450e+02 1.14 1.255183878e+02 1.255183878e+02 2.132657255e+02 2.132657255e+02 7.567550697e+01 7.567550697e+01 2.436467525e+02 2.436467525e+02 1.16 1.163099644e+02 1.163099644e+02 1.979750652e+02 1.979750652e+02 6.999999669e+01 6.999999669e+01 2.265738433e+02 2.265738433e+02 1.18 1.077174820e+02 1.077174820e+02 1.836962068e+02 1.836962068e+02 6.470288185e+01 6.470288185e+01 2.106084292e+02 2.106084292e+02 1.20 9.970160222e+01 9.970160222e+01 1.703652163e+02 1.703652163e+02 5.976037626e+01 5.976037626e+01 1.956818767e+02 1.956818767e+02 1.22 9.222542519e+01 9.222542519e+01 1.579220600e+02 1.579220600e+02 5.515013558e+01 5.515013558e+01 1.817296558e+02 1.817296558e+02 1.24 8.525434129e+01 8.525434129e+01 1.463103733e+02 1.463103733e+02 5.085117201e+01 5.085117201e+01 1.686911025e+02 1.686911025e+02 1.26 7.875589224e+01 7.875589224e+01 1.354772433e+02 1.354772433e+02 4.684377397e+01 4.684377397e+01 1.565091953e+02 1.565091953e+02 1.28 7.269964030e+01 7.269964030e+01 1.253730037e+02 1.253730037e+02 4.310943054e+01 4.310943054e+01 1.451303430e+02 1.451303430e+02 1.30 6.705704534e+01 6.705704534e+01 1.159510418e+02 1.159510418e+02 3.963076019e+01 3.963076019e+01 1.345041854e+02 1.345041854e+02 1.32 6.180134928e+01 6.180134928e+01 1.071676164e+02 1.071676164e+02 3.639144382e+01 3.639144382e+01 1.245834050e+02 1.245834050e+02 1.34 5.690746738e+01 5.690746738e+01 9.898168670e+01 9.898168670e+01 3.337616154e+01 3.337616154e+01 1.153235488e+02 1.153235488e+02 1.36 5.235188620e+01 5.235188620e+01 9.135475047e+01 9.135475047e+01 3.057053327e+01 3.057053327e+01 1.066828609e+02 1.066828609e+02 1.38 4.811256750e+01 4.811256750e+01 8.425069231e+01 8.425069231e+01 2.796106273e+01 2.796106273e+01 9.862212403e+01 9.862212403e+01 1.40 4.416885805e+01 4.416885805e+01 7.763564039e+01 7.763564039e+01 2.553508478e+01 2.553508478e+01 9.110451037e+01 9.110451037e+01 1.42 4.050140479e+01 4.050140479e+01 7.147783154e+01 7.147783154e+01 2.328071570e+01 2.328071570e+01 8.409544067e+01 8.409544067e+01 1.44 3.709207509e+01 3.709207509e+01 6.574748437e+01 6.574748437e+01 2.118680655e+01 2.118680655e+01 7.756245160e+01 7.756245160e+01 1.46 3.392388183e+01 3.392388183e+01 6.041667965e+01 6.041667965e+01 1.924289913e+01 1.924289913e+01 7.147507052e+01 7.147507052e+01 1.48 3.098091299e+01 3.098091299e+01 5.545924780e+01 5.545924780e+01 1.743918455e+01 1.743918455e+01 6.580469746e+01 6.580469746e+01 1.50 2.824826545e+01 2.824826545e+01 5.085066297e+01 5.085066297e+01 1.576646429e+01 1.576646429e+01 6.052449400e+01 6.052449400e+01 1.52 2.571198278e+01 2.571198278e+01 4.656794326e+01 4.656794326e+01 1.421611340e+01 1.421611340e+01 5.560927828e+01 5.560927828e+01 1.54 2.335899689e+01 2.335899689e+01 4.258955698e+01 4.258955698e+01 1.278004604e+01 1.278004604e+01 5.103542638e+01 5.103542638e+01 1.56 2.117707301e+01 2.117707301e+01 3.889533418e+01 3.889533418e+01 1.145068288e+01 1.145068288e+01 4.678077910e+01 4.678077910e+01 1.58 1.915475822e+01 1.915475822e+01 3.546638369e+01 3.546638369e+01 1.022092054e+01 1.022092054e+01 4.282455437e+01 4.282455437e+01 1.60 1.728133287e+01 1.728133287e+01 3.228501484e+01 3.228501484e+01 9.084102712e+00 9.084102712e+00 3.914726455e+01 3.914726455e+01 1.62 1.554676515e+01 1.554676515e+01 2.933466393e+01 2.933466393e+01 8.033993122e+00 8.033993122e+00 3.573063870e+01 3.573063870e+01 1.64 1.394166829e+01 1.394166829e+01 2.659982503e+01 2.659982503e+01 7.064749944e+00 7.064749944e+00 3.255754923e+01 3.255754923e+01 1.66 1.245726035e+01 1.245726035e+01 2.406598489e+01 2.406598489e+01 6.170901823e+00 6.170901823e+00 2.961194295e+01 2.961194295e+01 1.68 1.108532659e+01 1.108532659e+01 2.171956178e+01 2.171956178e+01 5.347325267e+00 5.347325267e+00 2.687877607e+01 2.687877607e+01 1.70 9.818183911e+00 9.818183911e+00 1.954784785e+01 1.954784785e+01 4.589223446e+00 4.589223446e+00 2.434395299e+01 2.434395299e+01 1.72 8.648647706e+00 8.648647706e+00 1.753895510e+01 1.753895510e+01 3.892108615e+00 3.892108615e+00 2.199426880e+01 2.199426880e+01 1.74 7.570000531e+00 7.570000531e+00 1.568176444e+01 1.568176444e+01 3.251776003e+00 3.251776003e+00 1.981735502e+01 1.981735502e+01 1.76 6.575962816e+00 6.575962816e+00 1.396587793e+01 1.396587793e+01 2.664289922e+00 2.664289922e+00 1.780162861e+01 1.780162861e+01 1.78 5.660665300e+00 5.660665300e+00 1.238157376e+01 1.238157376e+01 2.125974495e+00 2.125974495e+00 1.593624399e+01 1.593624399e+01 1.80 4.818623199e+00 4.818623199e+00 1.091976408e+01 1.091976408e+01 1.633388625e+00 1.633388625e+00 1.421104784e+01 1.421104784e+01 1.82 4.044711913e+00 4.044711913e+00 9.571955226e+00 9.571955226e+00 1.183314295e+00 1.183314295e+00 1.261653666e+01 1.261653666e+01 1.84 3.334144270e+00 3.334144270e+00 8.330210510e+00 8.330210510e+00 7.727427455e-01 7.727427455e-01 1.114381679e+01 1.114381679e+01 1.86 2.682449132e+00 2.682449132e+00 7.187115123e+00 7.187115123e+00 3.988614482e-01 3.988614482e-01 9.784566784e+00 9.784566784e+00 1.88 2.085451344e+00 2.085451344e+00 6.135743261e+00 6.135743261e+00 5.904188308e-02 5.904188308e-02 8.531002128e+00 8.531002128e+00 1.90 1.539252900e+00 1.539252900e+00 5.169627201e+00 5.169627201e+00 -2.491719650e-01 -2.491719650e-01 7.375841946e+00 7.375841946e+00 1.92 1.040215289e+00 1.040215289e+00 4.282728285e+00 4.282728285e+00 -5.280744135e-01 -5.280744135e-01 6.312277769e+00 6.312277769e+00 1.94 5.849429233e-01 5.849429233e-01 3.469409672e+00 3.469409672e+00 -7.798082366e-01 -7.798082366e-01 5.333944154e+00 5.333944154e+00 1.96 1.702675868e-01 1.702675868e-01 2.724410744e+00 2.724410744e+00 -1.006374215e+00 -1.006374215e+00 4.434891063e+00 4.434891063e+00 1.98 -2.067661292e-01 -2.067661292e-01 2.042823113e+00 2.042823113e+00 -1.209640099e+00 -1.209640099e+00 3.609557915e+00 3.609557915e+00 2.00 -5.489145156e-01 -5.489145156e-01 1.420068057e+00 1.420068057e+00 -1.391349037e+00 -1.391349037e+00 2.852749184e+00 2.852749184e+00 2.02 -8.587475529e-01 -8.587475529e-01 8.518753974e-01 8.518753974e-01 -1.553127487e+00 -1.553127487e+00 2.159611497e+00 2.159611497e+00 2.04 -1.138660948e+00 -1.138660948e+00 3.342636347e-01 3.342636347e-01 -1.696492653e+00 -1.696492653e+00 1.525612087e+00 1.525612087e+00 2.06 -1.390887396e+00 -1.390887396e+00 -1.364786516e-01 -1.364786516e-01 -1.822853333e+00 -1.822853333e+00 9.465185789e-01 9.465185789e-01 2.08 -1.617507155e+00 -1.617507155e+00 -5.638102766e-01 -5.638102766e-01 -1.933497642e+00 -1.933497642e+00 4.183799882e-01 4.183799882e-01 2.10 -1.820457944e+00 -1.820457944e+00 -9.509538168e-01 -9.509538168e-01 -2.029728062e+00 -2.029728062e+00 -6.249111579e-02 -6.249111579e-02 2.12 -2.001544235e+00 -2.001544235e+00 -1.300910971e+00 -1.300910971e+00 -2.112674466e+00 -2.112674466e+00 -4.995353637e-01 -4.995353637e-01 2.14 -2.162445947e+00 -2.162445947e+00 -1.616476954e+00 -1.616476954e+00 -2.183384850e+00 -2.183384850e+00 -8.959623122e-01 -8.959623122e-01 2.16 -2.304726599e+00 -2.304726599e+00 -1.900253995e+00 -1.900253995e+00 -2.242853082e+00 -2.242853082e+00 -1.254765203e+00 -1.254765203e+00 2.18 -2.429840949e+00 -2.429840949e+00 -2.154663985e+00 -2.154663985e+00 -2.292004484e+00 -2.292004484e+00 -1.578734828e+00 -1.578734828e+00 2.20 -2.539142145e+00 -2.539142145e+00 -2.381960331e+00 -2.381960331e+00 -2.331700304e+00 -2.331700304e+00 -1.870472519e+00 -1.870472519e+00 2.22 -2.633888433e+00 -2.633888433e+00 -2.584239064e+00 -2.584239064e+00 -2.362741913e+00 -2.362741913e+00 -2.132402367e+00 -2.132402367e+00 2.24 -2.715249423e+00 -2.715249423e+00 -2.763449237e+00 -2.763449237e+00 -2.385874734e+00 -2.385874734e+00 -2.366782650e+00 -2.366782650e+00 2.26 -2.784311979e+00 -2.784311979e+00 -2.921402681e+00 -2.921402681e+00 -2.401791930e+00 -2.401791930e+00 -2.575716588e+00 -2.575716588e+00 2.28 -2.842085925e+00 -2.842085925e+00 -3.059783121e+00 -3.059783121e+00 -2.411137852e+00 -2.411137852e+00 -2.761162400e+00 -2.761162400e+00 2.30 -2.889509824e+00 -2.889509824e+00 -3.180154729e+00 -3.180154729e+00 -2.414511274e+00 -2.414511274e+00 -2.924942758e+00 -2.924942758e+00 2.32 -2.927452085e+00 -2.927452085e+00 -3.283970120e+00 -3.283970120e+00 -2.412468423e+00 -2.412468423e+00 -3.068753634e+00 -3.068753634e+00 2.34 -2.956720119e+00 -2.956720119e+00 -3.372577839e+00 -3.372577839e+00 -2.405525806e+00 -2.405525806e+00 -3.194172608e+00 -3.194172608e+00 2.36 -2.978063440e+00 -2.978063440e+00 -3.447229374e+00 -3.447229374e+00 -2.394162867e+00 -2.394162867e+00 -3.302666645e+00 -3.302666645e+00 2.38 -2.992176363e+00 -2.992176363e+00 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