# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Al # implementation = 2020--Farkas-D--Fe-Ni-Cr-Co-Al--LAMMPS--ipr1 # composition = AlFe # 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 nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan -5.126201453e+02 -5.126201453e+02 nan nan 0.82 nan nan nan nan -4.749081617e+02 -4.749081617e+02 nan nan 0.84 nan nan nan nan -4.395355720e+02 -4.395355720e+02 nan nan 0.86 nan nan nan nan -4.060706484e+02 -4.060706484e+02 nan nan 0.88 nan nan nan nan -3.750603965e+02 -3.750603965e+02 nan nan 0.90 -5.569629814e+02 -5.569629814e+02 nan nan -3.461816000e+02 -3.461816000e+02 nan nan 0.92 -5.197937797e+02 -5.197937797e+02 nan nan -3.193549967e+02 -3.193549967e+02 nan nan 0.94 -4.856876081e+02 -4.856876081e+02 nan nan -2.953996298e+02 -2.953996298e+02 nan nan 0.96 -4.539568935e+02 -4.539568935e+02 nan nan -2.740813600e+02 -2.740813600e+02 nan nan 0.98 -4.243261947e+02 -4.243261947e+02 nan nan -2.546384914e+02 -2.546384914e+02 nan nan 1.00 -3.971419825e+02 -3.971419825e+02 nan nan -2.367516188e+02 -2.367516188e+02 nan nan 1.02 -3.726193411e+02 -3.726193411e+02 -4.942020828e+02 -4.942020828e+02 -2.203247678e+02 -2.203247678e+02 -5.263073300e+02 -5.263073300e+02 1.04 -3.501832918e+02 -3.501832918e+02 -4.665142669e+02 -4.665142669e+02 -2.051779420e+02 -2.051779420e+02 -4.956266902e+02 -4.956266902e+02 1.06 -3.297119556e+02 -3.297119556e+02 -4.413227792e+02 -4.413227792e+02 -1.911357973e+02 -1.911357973e+02 -4.671606030e+02 -4.671606030e+02 1.08 -3.116366370e+02 -3.116366370e+02 -4.178836333e+02 -4.178836333e+02 -1.781583692e+02 -1.781583692e+02 -4.405739744e+02 -4.405739744e+02 1.10 -2.957224832e+02 -2.957224832e+02 -3.956948576e+02 -3.956948576e+02 -1.661883162e+02 -1.661883162e+02 -4.155414469e+02 -4.155414469e+02 1.12 -2.811032922e+02 -2.811032922e+02 -3.747054621e+02 -3.747054621e+02 -1.552647098e+02 -1.552647098e+02 -3.918218064e+02 -3.918218064e+02 1.14 -2.672089030e+02 -2.672089030e+02 -3.550989241e+02 -3.550989241e+02 -1.453211944e+02 -1.453211944e+02 -3.694148053e+02 -3.694148053e+02 1.16 -2.536801914e+02 -2.536801914e+02 -3.368544718e+02 -3.368544718e+02 -1.359287294e+02 -1.359287294e+02 -3.486160467e+02 -3.486160467e+02 1.18 -2.402526533e+02 -2.402526533e+02 -3.195989186e+02 -3.195989186e+02 -1.267535151e+02 -1.267535151e+02 -3.297312508e+02 -3.297312508e+02 1.20 -2.267698472e+02 -2.267698472e+02 -3.029389410e+02 -3.029389410e+02 -1.177611801e+02 -1.177611801e+02 -3.126875071e+02 -3.126875071e+02 1.22 -2.131768562e+02 -2.131768562e+02 -2.866968432e+02 -2.866968432e+02 -1.089668403e+02 -1.089668403e+02 -2.970283722e+02 -2.970283722e+02 1.24 -1.995956737e+02 -1.995956737e+02 -2.709747350e+02 -2.709747350e+02 -1.005046847e+02 -1.005046847e+02 -2.823374100e+02 -2.823374100e+02 1.26 -1.861944268e+02 -1.861944268e+02 -2.562545882e+02 -2.562545882e+02 -9.281799532e+01 -9.281799532e+01 -2.684894325e+02 -2.684894325e+02 1.28 -1.732219348e+02 -1.732219348e+02 -2.429307400e+02 -2.429307400e+02 -8.624024087e+01 -8.624024087e+01 -2.555133224e+02 -2.555133224e+02 1.30 -1.610463011e+02 -1.610463011e+02 -2.309190658e+02 -2.309190658e+02 -8.059625039e+01 -8.059625039e+01 -2.433552992e+02 -2.433552992e+02 1.32 -1.497224980e+02 -1.497224980e+02 -2.198162341e+02 -2.198162341e+02 -7.545035861e+01 -7.545035861e+01 -2.318562793e+02 -2.318562793e+02 1.34 -1.390732924e+02 -1.390732924e+02 -2.092146882e+02 -2.092146882e+02 -7.052331112e+01 -7.052331112e+01 -2.208488330e+02 -2.208488330e+02 1.36 -1.290675137e+02 -1.290675137e+02 -1.988669026e+02 -1.988669026e+02 -6.578187565e+01 -6.578187565e+01 -2.102518136e+02 -2.102518136e+02 1.38 -1.197396745e+02 -1.197396745e+02 -1.886403744e+02 -1.886403744e+02 -6.123120456e+01 -6.123120456e+01 -2.001160011e+02 -2.001160011e+02 1.40 -1.110368526e+02 -1.110368526e+02 -1.784859991e+02 -1.784859991e+02 -5.679467593e+01 -5.679467593e+01 -1.904194217e+02 -1.904194217e+02 1.42 -1.029799576e+02 -1.029799576e+02 -1.684304206e+02 -1.684304206e+02 -5.236923776e+01 -5.236923776e+01 -1.810164986e+02 -1.810164986e+02 1.44 -9.574284969e+01 -9.574284969e+01 -1.585098884e+02 -1.585098884e+02 -4.789835741e+01 -4.789835741e+01 -1.717493865e+02 -1.717493865e+02 1.46 -8.950575003e+01 -8.950575003e+01 -1.486604648e+02 -1.486604648e+02 -4.339116963e+01 -4.339116963e+01 -1.625243102e+02 -1.625243102e+02 1.48 -8.426590894e+01 -8.426590894e+01 -1.388372910e+02 -1.388372910e+02 -3.894542992e+01 -3.894542992e+01 -1.533209790e+02 -1.533209790e+02 1.50 -7.974186322e+01 -7.974186322e+01 -1.291816244e+02 -1.291816244e+02 -3.473147835e+01 -3.473147835e+01 -1.441842034e+02 -1.441842034e+02 1.52 -7.556035656e+01 -7.556035656e+01 -1.198722993e+02 -1.198722993e+02 -3.084138933e+01 -3.084138933e+01 -1.352330765e+02 -1.352330765e+02 1.54 -7.149162462e+01 -7.149162462e+01 -1.110355565e+02 -1.110355565e+02 -2.723411872e+01 -2.723411872e+01 -1.266086374e+02 -1.266086374e+02 1.56 -6.746831034e+01 -6.746831034e+01 -1.027786428e+02 -1.027786428e+02 -2.381524503e+01 -2.381524503e+01 -1.183665433e+02 -1.183665433e+02 1.58 -6.346801652e+01 -6.346801652e+01 -9.522309991e+01 -9.522309991e+01 -2.052430864e+01 -2.052430864e+01 -1.104548199e+02 -1.104548199e+02 1.60 -5.945718822e+01 -5.945718822e+01 -8.840885616e+01 -8.840885616e+01 -1.734029156e+01 -1.734029156e+01 -1.027980102e+02 -1.027980102e+02 1.62 -5.537070505e+01 -5.537070505e+01 -8.222488690e+01 -8.222488690e+01 -1.424892162e+01 -1.424892162e+01 -9.538309121e+01 -9.538309121e+01 1.64 -5.114298352e+01 -5.114298352e+01 -7.656693161e+01 -7.656693161e+01 -1.127549497e+01 -1.127549497e+01 -8.823506858e+01 -8.823506858e+01 1.66 -4.676456450e+01 -4.676456450e+01 -7.139668821e+01 -7.139668821e+01 -8.665722019e+00 -8.665722019e+00 -8.140175530e+01 -8.140175530e+01 1.68 -4.229959881e+01 -4.229959881e+01 -6.670701247e+01 -6.670701247e+01 -6.577558802e+00 -6.577558802e+00 -7.494060772e+01 -7.494060772e+01 1.70 -3.788833750e+01 -3.788833750e+01 -6.247731852e+01 -6.247731852e+01 -4.888616478e+00 -4.888616478e+00 -6.891247560e+01 -6.891247560e+01 1.72 -3.369485291e+01 -3.369485291e+01 -5.863393224e+01 -5.863393224e+01 -3.510458503e+00 -3.510458503e+00 -6.335475784e+01 -6.335475784e+01 1.74 -2.983713844e+01 -2.983713844e+01 -5.507173389e+01 -5.507173389e+01 -2.376756514e+00 -2.376756514e+00 -5.824232767e+01 -5.824232767e+01 1.76 -2.634315648e+01 -2.634315648e+01 -5.170532731e+01 -5.170532731e+01 -1.451349392e+00 -1.451349392e+00 -5.354322689e+01 -5.354322689e+01 1.78 -2.314440068e+01 -2.314440068e+01 -4.845997602e+01 -4.845997602e+01 -7.139835723e-01 -7.139835723e-01 -4.922793985e+01 -4.922793985e+01 1.80 -2.014085965e+01 -2.014085965e+01 -4.526507021e+01 -4.526507021e+01 -1.488022078e-01 -1.488022078e-01 -4.525557030e+01 -4.525557030e+01 1.82 -1.726262283e+01 -1.726262283e+01 -4.205465411e+01 -4.205465411e+01 2.584727953e-01 2.584727953e-01 -4.158241668e+01 -4.158241668e+01 1.84 -1.448495423e+01 -1.448495423e+01 -3.878395079e+01 -3.878395079e+01 5.225253035e-01 5.225253035e-01 -3.817902133e+01 -3.817902133e+01 1.86 -1.181820383e+01 -1.181820383e+01 -3.545935473e+01 -3.545935473e+01 6.615970359e-01 6.615970359e-01 -3.504136767e+01 -3.504136767e+01 1.88 -9.312954245e+00 -9.312954245e+00 -3.213288604e+01 -3.213288604e+01 7.019464413e-01 7.019464413e-01 -3.216394613e+01 -3.216394613e+01 1.90 -7.289535085e+00 -7.289535085e+00 -2.887420149e+01 -2.887420149e+01 6.494316985e-01 6.494316985e-01 -2.951193729e+01 -2.951193729e+01 1.92 -5.776558160e+00 -5.776558160e+00 -2.575284840e+01 -2.575284840e+01 5.142213922e-01 5.142213922e-01 -2.702573732e+01 -2.702573732e+01 1.94 -4.661246607e+00 -4.661246607e+00 -2.281137501e+01 -2.281137501e+01 3.409084512e-01 3.409084512e-01 -2.464873881e+01 -2.464873881e+01 1.96 -3.843865923e+00 -3.843865923e+00 -2.004095426e+01 -2.004095426e+01 1.612077485e-01 1.612077485e-01 -2.234727675e+01 -2.234727675e+01 1.98 -3.239200018e+00 -3.239200018e+00 -1.738507229e+01 -1.738507229e+01 -1.038560580e-02 -1.038560580e-02 -2.011373670e+01 -2.011373670e+01 2.00 -2.785700926e+00 -2.785700926e+00 -1.477680822e+01 -1.477680822e+01 -1.739551019e-01 -1.739551019e-01 -1.796543179e+01 -1.796543179e+01 2.02 -2.446931313e+00 -2.446931313e+00 -1.217857708e+01 -1.217857708e+01 -3.337724831e-01 -3.337724831e-01 -1.593182469e+01 -1.593182469e+01 2.04 -2.201034874e+00 -2.201034874e+00 -9.610942103e+00 -9.610942103e+00 -4.916125278e-01 -4.916125278e-01 -1.402833148e+01 -1.402833148e+01 2.06 -2.034757846e+00 -2.034757846e+00 -7.476971986e+00 -7.476971986e+00 -6.481383548e-01 -6.481383548e-01 -1.224312321e+01 -1.224312321e+01 2.08 -1.938185800e+00 -1.938185800e+00 -5.888489906e+00 -5.888489906e+00 -8.043338198e-01 -8.043338198e-01 -1.054139340e+01 -1.054139340e+01 2.10 -1.902070301e+00 -1.902070301e+00 -4.763231793e+00 -4.763231793e+00 -9.609405230e-01 -9.609405230e-01 -8.942382055e+00 -8.942382055e+00 2.12 -1.916908580e+00 -1.916908580e+00 -4.013966620e+00 -4.013966620e+00 -1.117396880e+00 -1.117396880e+00 -7.601682838e+00 -7.601682838e+00 2.14 -1.972139417e+00 -1.972139417e+00 -3.549482780e+00 -3.549482780e+00 -1.272220108e+00 -1.272220108e+00 -6.510768279e+00 -6.510768279e+00 2.16 -2.056152653e+00 -2.056152653e+00 -3.284062330e+00 -3.284062330e+00 -1.423676692e+00 -1.423676692e+00 -5.645341225e+00 -5.645341225e+00 2.18 -2.164784805e+00 -2.164784805e+00 -3.153520018e+00 -3.153520018e+00 -1.570492100e+00 -1.570492100e+00 -4.979660534e+00 -4.979660534e+00 2.20 -2.297072811e+00 -2.297072811e+00 -3.113252149e+00 -3.113252149e+00 -1.712320856e+00 -1.712320856e+00 -4.482727527e+00 -4.482727527e+00 2.22 -2.441266611e+00 -2.441266611e+00 -3.132239937e+00 -3.132239937e+00 -1.849373274e+00 -1.849373274e+00 -4.122043129e+00 -4.122043129e+00 2.24 -2.582326041e+00 -2.582326041e+00 -3.189368683e+00 -3.189368683e+00 -1.982714254e+00 -1.982714254e+00 -3.868764324e+00 -3.868764324e+00 2.26 -2.712724860e+00 -2.712724860e+00 -3.268204101e+00 -3.268204101e+00 -2.112975000e+00 -2.112975000e+00 -3.698589133e+00 -3.698589133e+00 2.28 -2.831053557e+00 -2.831053557e+00 -3.356240522e+00 -3.356240522e+00 -2.238237463e+00 -2.238237463e+00 -3.592379095e+00 -3.592379095e+00 2.30 -2.938480324e+00 -2.938480324e+00 -3.445191829e+00 -3.445191829e+00 -2.350492840e+00 -2.350492840e+00 -3.535263298e+00 -3.535263298e+00 2.32 -3.036124306e+00 -3.036124306e+00 -3.531659589e+00 -3.531659589e+00 -2.443913579e+00 -2.443913579e+00 -3.514877535e+00 -3.514877535e+00 2.34 -3.124129251e+00 -3.124129251e+00 -3.613228489e+00 -3.613228489e+00 -2.517232004e+00 -2.517232004e+00 -3.520529215e+00 -3.520529215e+00 2.36 -3.201794362e+00 -3.201794362e+00 -3.687637708e+00 -3.687637708e+00 -2.572709663e+00 -2.572709663e+00 -3.542936939e+00 -3.542936939e+00 2.38 -3.266804827e+00 -3.266804827e+00 -3.752952798e+00 -3.752952798e+00 -2.614463779e+00 -2.614463779e+00 -3.574610766e+00 -3.574610766e+00 2.40 -3.316429681e+00 -3.316429681e+00 -3.807870645e+00 -3.807870645e+00 -2.646716665e+00 -2.646716665e+00 -3.610172920e+00 -3.610172920e+00 2.42 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