# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Onat-B-Durukanoglu-S--Cu-Ni # implementation = 2013--Onat-B--Cu-Ni--LAMMPS--ipr1 # composition = CuNi # 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 nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan 1.048449140e+02 1.048449140e+02 nan nan 0.88 nan nan nan nan 9.454456069e+01 9.454456069e+01 nan nan 0.90 nan nan nan nan 8.526795011e+01 8.526795011e+01 nan nan 0.92 nan nan nan nan 7.693431671e+01 7.693431671e+01 nan nan 0.94 nan nan nan nan 6.944193395e+01 6.944193395e+01 nan nan 0.96 1.121866761e+02 1.121866761e+02 nan nan 6.270878505e+01 6.270878505e+01 nan nan 0.98 1.018011975e+02 1.018011975e+02 nan nan 5.666978581e+01 5.666978581e+01 nan nan 1.00 9.231326285e+01 9.231326285e+01 nan nan 5.125489160e+01 5.125489160e+01 nan nan 1.02 8.366779363e+01 8.366779363e+01 nan nan 4.639790094e+01 4.639790094e+01 nan nan 1.04 7.577859859e+01 7.577859859e+01 nan nan 4.204598669e+01 4.204598669e+01 nan nan 1.06 6.858455811e+01 6.858455811e+01 nan nan 3.813492462e+01 3.813492462e+01 nan nan 1.08 6.201719843e+01 6.201719843e+01 nan nan 3.460507555e+01 3.460507555e+01 nan nan 1.10 5.602988274e+01 5.602988274e+01 8.469058479e+01 8.469058479e+01 3.142612339e+01 3.142612339e+01 9.127241306e+01 9.127241306e+01 1.12 5.058038014e+01 5.058038014e+01 7.720689763e+01 7.720689763e+01 2.857370028e+01 2.857370028e+01 8.339534951e+01 8.339534951e+01 1.14 4.562592230e+01 4.562592230e+01 7.034279675e+01 7.034279675e+01 2.601542367e+01 2.601542367e+01 7.615518281e+01 7.615518281e+01 1.16 4.111211706e+01 4.111211706e+01 6.402954421e+01 6.402954421e+01 2.371757367e+01 2.371757367e+01 6.948989304e+01 6.948989304e+01 1.18 3.698983686e+01 3.698983686e+01 5.821531336e+01 5.821531336e+01 2.165144013e+01 2.165144013e+01 6.334501741e+01 6.334501741e+01 1.20 3.324092977e+01 3.324092977e+01 5.284962053e+01 5.284962053e+01 1.979243925e+01 1.979243925e+01 5.767594797e+01 5.767594797e+01 1.22 2.983142759e+01 2.983142759e+01 4.789030945e+01 4.789030945e+01 1.811452423e+01 1.811452423e+01 5.244697515e+01 5.244697515e+01 1.24 2.672314450e+01 2.672314450e+01 4.332761517e+01 4.332761517e+01 1.660379509e+01 1.660379509e+01 4.761990196e+01 4.761990196e+01 1.26 2.389307773e+01 2.389307773e+01 3.912449270e+01 3.912449270e+01 1.524462699e+01 1.524462699e+01 4.316713265e+01 4.316713265e+01 1.28 2.132995020e+01 2.132995020e+01 3.524440500e+01 3.524440500e+01 1.401640341e+01 1.401640341e+01 3.905698219e+01 3.905698219e+01 1.30 1.901356378e+01 1.901356378e+01 3.167675501e+01 3.167675501e+01 1.291039227e+01 1.291039227e+01 3.527119697e+01 3.527119698e+01 1.32 1.692029030e+01 1.692029030e+01 2.839491422e+01 2.839491422e+01 1.191624605e+01 1.191624605e+01 3.178516835e+01 3.178516835e+01 1.34 1.502977812e+01 1.502977812e+01 2.538074993e+01 2.538074993e+01 1.102792938e+01 1.102792938e+01 2.857117563e+01 2.857117563e+01 1.36 1.331833083e+01 1.331833083e+01 2.261371196e+01 2.261371196e+01 1.023150080e+01 1.023150080e+01 2.560875042e+01 2.560875042e+01 1.38 1.176559162e+01 1.176559162e+01 2.008589091e+01 2.008589091e+01 9.517804437e+00 9.517804437e+00 2.287586036e+01 2.287586036e+01 1.40 1.035943134e+01 1.035943134e+01 1.777186296e+01 1.777186296e+01 8.875974049e+00 8.875974049e+00 2.035593033e+01 2.035593033e+01 1.42 9.092566824e+00 9.092566824e+00 1.564998779e+01 1.564998779e+01 8.296324567e+00 8.296324567e+00 1.803829814e+01 1.803829814e+01 1.44 7.950740066e+00 7.950740066e+00 1.369802964e+01 1.369802964e+01 7.768029503e+00 7.768029503e+00 1.590848786e+01 1.590848786e+01 1.46 6.923647186e+00 6.923647186e+00 1.191388468e+01 1.191388468e+01 7.290518745e+00 7.290518745e+00 1.395569298e+01 1.395569298e+01 1.48 6.000860448e+00 6.000860448e+00 1.028553636e+01 1.028553636e+01 6.859839520e+00 6.859839520e+00 1.216315775e+01 1.216315775e+01 1.50 5.173411656e+00 5.173411656e+00 8.807851505e+00 8.807851505e+00 6.480425404e+00 6.480425404e+00 1.052260406e+01 1.052260406e+01 1.52 4.432189150e+00 4.432189150e+00 7.467001102e+00 7.467001102e+00 6.147454514e+00 6.147454514e+00 9.024442509e+00 9.024442509e+00 1.54 3.773083313e+00 3.773083313e+00 6.248906994e+00 6.248906994e+00 5.852496762e+00 5.852496762e+00 7.663324027e+00 7.663324027e+00 1.56 3.191574017e+00 3.191574017e+00 5.152607161e+00 5.152607161e+00 5.582339822e+00 5.582339822e+00 6.428687054e+00 6.428687054e+00 1.58 2.685361760e+00 2.685361760e+00 4.172495060e+00 4.172495060e+00 5.335575280e+00 5.335575280e+00 5.310092005e+00 5.310092005e+00 1.60 2.246745710e+00 2.246745710e+00 3.297773623e+00 3.297773623e+00 5.110279816e+00 5.110279816e+00 4.300410527e+00 4.300410527e+00 1.62 1.869542590e+00 1.869542590e+00 2.519555839e+00 2.519555839e+00 4.906093418e+00 4.906093418e+00 3.394545207e+00 3.394545207e+00 1.64 1.546739966e+00 1.546739966e+00 1.827761620e+00 1.827761620e+00 4.721019581e+00 4.721019581e+00 2.585931560e+00 2.585931560e+00 1.66 1.271526560e+00 1.271526560e+00 1.213862739e+00 1.213862739e+00 4.553005452e+00 4.553005452e+00 1.864334250e+00 1.864334250e+00 1.68 1.037245710e+00 1.037245710e+00 6.695583494e-01 6.695583494e-01 4.399481361e+00 4.399481361e+00 1.220264913e+00 1.220264913e+00 1.70 8.402715192e-01 8.402715192e-01 1.952455496e-01 1.952455496e-01 3.841587124e+00 3.841587124e+00 6.462444760e-01 6.462444760e-01 1.72 6.770762855e-01 6.770762855e-01 -2.157022308e-01 -2.157022308e-01 3.268016847e+00 3.268016847e+00 1.390838667e-01 1.390838667e-01 1.74 5.519700266e-01 5.519700266e-01 -5.694636362e-01 -5.694636362e-01 2.729296757e+00 2.729296757e+00 -3.044220045e-01 -3.044220045e-01 1.76 4.501204371e-01 4.501204371e-01 -8.718965824e-01 -8.718965824e-01 2.223390440e+00 2.223390440e+00 -6.899892326e-01 -6.899892326e-01 1.78 3.666001309e-01 3.666001309e-01 -1.124641853e+00 -1.124641853e+00 1.753134767e+00 1.753134767e+00 -1.021553404e+00 -1.021553404e+00 1.80 3.019895542e-01 3.019895542e-01 -1.334519738e+00 -1.334519738e+00 1.315375103e+00 1.315375103e+00 -1.304265663e+00 -1.304265663e+00 1.82 2.542935372e-01 2.542935372e-01 -1.507362789e+00 -1.507362789e+00 9.079654420e-01 9.079654420e-01 -1.538374713e+00 -1.538374713e+00 1.84 2.221440960e-01 2.221440960e-01 -1.646606084e+00 -1.646606084e+00 5.287598711e-01 5.287598711e-01 -1.729185946e+00 -1.729185946e+00 1.86 2.036829807e-01 2.036829807e-01 -1.758020537e+00 -1.758020537e+00 1.751373858e-01 1.751373858e-01 -1.880154566e+00 -1.880154566e+00 1.88 1.986077391e-01 1.986077391e-01 -1.834937229e+00 -1.834937229e+00 -1.531296386e-01 -1.531296386e-01 -1.995329980e+00 -1.995329980e+00 1.90 2.045848778e-01 2.045848778e-01 -1.885344539e+00 -1.885344539e+00 -4.535435395e-01 -4.535435395e-01 -2.077544770e+00 -2.077544770e+00 1.92 -3.953472452e-02 -3.953472452e-02 -1.916545358e+00 -1.916545358e+00 -7.290353188e-01 -7.290353188e-01 -2.131550501e+00 -2.131550501e+00 1.94 -3.896452472e-01 -3.896452472e-01 -1.930156987e+00 -1.930156987e+00 -9.809180821e-01 -9.809180821e-01 -2.166880196e+00 -2.166880196e+00 1.96 -7.114671793e-01 -7.114671793e-01 -1.927769755e+00 -1.927769755e+00 -1.210617143e+00 -1.210617143e+00 -2.185828369e+00 -2.185828369e+00 1.98 -1.008585590e+00 -1.008585590e+00 -1.908944498e+00 -1.908944498e+00 -1.417156438e+00 -1.417156438e+00 -2.188769071e+00 -2.188769071e+00 2.00 -1.283117016e+00 -1.283117016e+00 -1.875435546e+00 -1.875435546e+00 -1.601800619e+00 -1.601800619e+00 -2.176471617e+00 -2.176471617e+00 2.02 -1.536652336e+00 -1.536652336e+00 -1.828761203e+00 -1.828761203e+00 -1.767483241e+00 -1.767483241e+00 -2.150894454e+00 -2.150894454e+00 2.04 -1.769473122e+00 -1.769473122e+00 -1.770416231e+00 -1.770416231e+00 -1.914879334e+00 -1.914879334e+00 -2.113774396e+00 -2.113774396e+00 2.06 -1.981261798e+00 -1.981261798e+00 -1.701884399e+00 -1.701884399e+00 -2.045116223e+00 -2.045116223e+00 -2.066050844e+00 -2.066050844e+00 2.08 -2.174595400e+00 -2.174595400e+00 -1.762662684e+00 -1.762662684e+00 -2.159641593e+00 -2.159641593e+00 -2.006654250e+00 -2.006654250e+00 2.10 -2.351272095e+00 -2.351272095e+00 -2.013250702e+00 -2.013250702e+00 -2.259629390e+00 -2.259629390e+00 -1.935636030e+00 -1.935636030e+00 2.12 -2.513439968e+00 -2.513439968e+00 -2.244779299e+00 -2.244779299e+00 -2.346310658e+00 -2.346310658e+00 -1.953021119e+00 -1.953021119e+00 2.14 -2.660626068e+00 -2.660626068e+00 -2.457088984e+00 -2.457088984e+00 -2.419129354e+00 -2.419129354e+00 -2.192062936e+00 -2.192062936e+00 2.16 -2.789935448e+00 -2.789935448e+00 -2.647602279e+00 -2.647602279e+00 -2.477752649e+00 -2.477752649e+00 -2.409438907e+00 -2.409438907e+00 2.18 -2.904146237e+00 -2.904146237e+00 -2.819675687e+00 -2.819675687e+00 -2.527065323e+00 -2.527065323e+00 -2.607235110e+00 -2.607235110e+00 2.20 -3.004316443e+00 -3.004316443e+00 -2.974918263e+00 -2.974918263e+00 -2.567164352e+00 -2.567164352e+00 -2.786596398e+00 -2.786596398e+00 2.22 -3.091446637e+00 -3.091446637e+00 -3.114892645e+00 -3.114892645e+00 -2.598981971e+00 -2.598981971e+00 -2.947840379e+00 -2.947840379e+00 2.24 -3.166307562e+00 -3.166307562e+00 -3.240767307e+00 -3.240767307e+00 -2.623046569e+00 -2.623046569e+00 -3.092702275e+00 -3.092702275e+00 2.26 -3.229733428e+00 -3.229733428e+00 -3.354180758e+00 -3.354180758e+00 -2.640163091e+00 -2.640163091e+00 -3.222628480e+00 -3.222628480e+00 2.28 -3.281161315e+00 -3.281161315e+00 -3.453225601e+00 -3.453225601e+00 -2.649047778e+00 -2.649047778e+00 -3.339032900e+00 -3.339032900e+00 2.30 -3.322261061e+00 -3.322261061e+00 -3.538884658e+00 -3.538884658e+00 -2.650364276e+00 -2.650364276e+00 -3.443298197e+00 -3.443298197e+00 2.32 -3.353485574e+00 -3.353485574e+00 -3.612451660e+00 -3.612451660e+00 -2.644877242e+00 -2.644877242e+00 -3.537017733e+00 -3.537017733e+00 2.34 -3.375439359e+00 -3.375439359e+00 -3.674933029e+00 -3.674933029e+00 -2.633122741e+00 -2.633122741e+00 -3.621322737e+00 -3.621322737e+00 2.36 -3.388671680e+00 -3.388671680e+00 -3.727293377e+00 -3.727293377e+00 -2.615602701e+00 -2.615602701e+00 -3.694685405e+00 -3.694685405e+00 2.38 -3.393692659e+00 -3.393692659e+00 -3.770465355e+00 -3.770465355e+00 -2.592457951e+00 -2.592457951e+00 -3.758665752e+00 -3.758665752e+00 2.40 -3.391189057e+00 -3.391189057e+00 -3.805365265e+00 -3.805365265e+00 -2.565871458e+00 -2.565871458e+00 -3.811902010e+00 -3.811902010e+00 2.42 -3.381661569e+00 -3.381661569e+00 -3.832900109e+00 -3.832900109e+00 -2.535888223e+00 -2.535888223e+00 -3.856058581e+00 -3.856058581e+00 2.44 -3.365507082e+00 -3.365507082e+00 -3.853977162e+00 -3.853977162e+00 -2.502931977e+00 -2.502931977e+00 -3.891619204e+00 -3.891619204e+00 2.46 -3.342071950e+00 -3.342071950e+00 -3.868360616e+00 -3.868360616e+00 -2.467415823e+00 -2.467415823e+00 -3.918270815e+00 -3.918270815e+00 2.48 -3.315842340e+00 -3.315842340e+00 -3.879201316e+00 -3.879201316e+00 -2.429734622e+00 -2.429734622e+00 -3.935615232e+00 -3.935615232e+00 2.50 -3.286312239e+00 -3.286312239e+00 -3.883076785e+00 -3.883076785e+00 -2.390270067e+00 -2.390270067e+00 -3.944437397e+00 -3.944437397e+00 2.52 -3.253971505e+00 -3.253971505e+00 -3.881946705e+00 -3.881946705e+00 -2.349505301e+00 -2.349505301e+00 -3.946870764e+00 -3.946870764e+00 2.54 -3.219282593e+00 -3.219282593e+00 -3.876160423e+00 -3.876160423e+00 -2.307495042e+00 -2.307495042e+00 -3.943056558e+00 -3.943056558e+00 2.56 -3.182698558e+00 -3.182698558e+00 -3.862864137e+00 -3.862864137e+00 -2.263066624e+00 -2.263066624e+00 -3.933333615e+00 -3.933333615e+00 2.58 -3.144512612e+00 -3.144512612e+00 -3.843207708e+00 -3.843207708e+00 -2.216982711e+00 -2.216982711e+00 -3.918522724e+00 -3.918522724e+00 2.60 -3.104344458e+00 -3.104344458e+00 -3.817754180e+00 -3.817754180e+00 -2.169663616e+00 -2.169663616e+00 -3.897872013e+00 -3.897872013e+00 2.62 -3.063261680e+00 -3.063261680e+00 -3.786901474e+00 -3.786901474e+00 -2.121307910e+00 -2.121307910e+00 -3.872089033e+00 -3.872089033e+00 2.64 -3.018531502e+00 -3.018531502e+00 -3.751108690e+00 -3.751108690e+00 -2.072100306e+00 -2.072100306e+00 -3.841548289e+00 -3.841548289e+00 2.66 -2.971892011e+00 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