# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = CoFe # 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 -3.938304462e+02 -3.938304462e+02 nan nan 0.82 nan nan nan nan -3.786140479e+02 -3.786140479e+02 nan nan 0.84 nan nan nan nan -3.615760762e+02 -3.615760762e+02 nan nan 0.86 nan nan nan nan -3.431362791e+02 -3.431362791e+02 nan nan 0.88 nan nan nan nan -3.238095432e+02 -3.238095432e+02 nan nan 0.90 -4.735293520e+02 -4.735293520e+02 nan nan -3.038510707e+02 -3.038510707e+02 nan nan 0.92 -4.501537821e+02 -4.501537821e+02 nan nan -2.838035893e+02 -2.838035893e+02 nan nan 0.94 -4.266034682e+02 -4.266034682e+02 nan nan -2.647680635e+02 -2.647680635e+02 nan nan 0.96 -4.031662035e+02 -4.031662035e+02 nan nan -2.468630395e+02 -2.468630395e+02 nan nan 0.98 -3.801614463e+02 -3.801614463e+02 nan nan -2.296900629e+02 -2.296900629e+02 nan nan 1.00 -3.579503065e+02 -3.579503065e+02 nan nan -2.130534122e+02 -2.130534122e+02 nan nan 1.02 -3.373062068e+02 -3.373062068e+02 -4.299814700e+02 -4.299814700e+02 -1.969927680e+02 -1.969927680e+02 -4.511738965e+02 -4.511738965e+02 1.04 -3.183298215e+02 -3.183298215e+02 -4.094329944e+02 -4.094329944e+02 -1.816204902e+02 -1.816204902e+02 -4.294260192e+02 -4.294260192e+02 1.06 -3.010338620e+02 -3.010338620e+02 -3.907835231e+02 -3.907835231e+02 -1.671524391e+02 -1.671524391e+02 -4.090891782e+02 -4.090891782e+02 1.08 -2.857225641e+02 -2.857225641e+02 -3.735514421e+02 -3.735514421e+02 -1.537655780e+02 -1.537655780e+02 -3.898625919e+02 -3.898625919e+02 1.10 -2.721587795e+02 -2.721587795e+02 -3.571000648e+02 -3.571000648e+02 -1.414819567e+02 -1.414819567e+02 -3.715708158e+02 -3.715708158e+02 1.12 -2.597440396e+02 -2.597440396e+02 -3.411311161e+02 -3.411311161e+02 -1.303069917e+02 -1.303069917e+02 -3.540400319e+02 -3.540400319e+02 1.14 -2.479820651e+02 -2.479820651e+02 -3.256147467e+02 -3.256147467e+02 -1.201617613e+02 -1.201617613e+02 -3.371440642e+02 -3.371440642e+02 1.16 -2.364940270e+02 -2.364940270e+02 -3.105502970e+02 -3.105502970e+02 -1.107336432e+02 -1.107336432e+02 -3.210417926e+02 -3.210417926e+02 1.18 -2.251949231e+02 -2.251949231e+02 -2.958432988e+02 -2.958432988e+02 -1.018028211e+02 -1.018028211e+02 -3.060828334e+02 -3.060828334e+02 1.20 -2.140997707e+02 -2.140997707e+02 -2.813936577e+02 -2.813936577e+02 -9.331557563e+01 -9.331557563e+01 -2.923915329e+02 -2.923915329e+02 1.22 -2.031315928e+02 -2.031315928e+02 -2.673699611e+02 -2.673699611e+02 -8.531826308e+01 -8.531826308e+01 -2.797791164e+02 -2.797791164e+02 1.24 -1.921988476e+02 -1.921988476e+02 -2.542491417e+02 -2.542491417e+02 -7.799030850e+01 -7.799030850e+01 -2.679578673e+02 -2.679578673e+02 1.26 -1.812577628e+02 -1.812577628e+02 -2.424193349e+02 -2.424193349e+02 -7.157195271e+01 -7.157195271e+01 -2.567322798e+02 -2.567322798e+02 1.28 -1.703763498e+02 -1.703763498e+02 -2.319621421e+02 -2.319621421e+02 -6.616037005e+01 -6.616037005e+01 -2.460502731e+02 -2.460502731e+02 1.30 -1.597892080e+02 -1.597892080e+02 -2.226107532e+02 -2.226107532e+02 -6.153497085e+01 -6.153497085e+01 -2.358712786e+02 -2.358712786e+02 1.32 -1.496311833e+02 -1.496311833e+02 -2.140770651e+02 -2.140770651e+02 -5.740375394e+01 -5.740375394e+01 -2.260949491e+02 -2.260949491e+02 1.34 -1.398381461e+02 -1.398381461e+02 -2.060817474e+02 -2.060817474e+02 -5.356066176e+01 -5.356066176e+01 -2.166231157e+02 -2.166231157e+02 1.36 -1.303103447e+02 -1.303103447e+02 -1.983477412e+02 -1.983477412e+02 -4.989454385e+01 -4.989454385e+01 -2.074284961e+02 -2.074284961e+02 1.38 -1.209851798e+02 -1.209851798e+02 -1.906383937e+02 -1.906383937e+02 -4.632520145e+01 -4.632520145e+01 -1.985425946e+02 -1.985425946e+02 1.40 -1.118905103e+02 -1.118905103e+02 -1.828139196e+02 -1.828139196e+02 -4.277134840e+01 -4.277134840e+01 -1.899170264e+02 -1.899170264e+02 1.42 -1.031475802e+02 -1.031475802e+02 -1.748296807e+02 -1.748296807e+02 -3.915587318e+01 -3.915587318e+01 -1.814278109e+02 -1.814278109e+02 1.44 -9.495142148e+01 -9.495142148e+01 -1.667080803e+02 -1.667080803e+02 -3.544666647e+01 -3.544666647e+01 -1.730296110e+02 -1.730296110e+02 1.46 -8.744339542e+01 -8.744339542e+01 -1.584168736e+02 -1.584168736e+02 -3.164304650e+01 -3.164304650e+01 -1.647685557e+02 -1.647685557e+02 1.48 -8.065034143e+01 -8.065034143e+01 -1.498832430e+02 -1.498832430e+02 -2.776848168e+01 -2.776848168e+01 -1.566981404e+02 -1.566981404e+02 1.50 -7.444861288e+01 -7.444861288e+01 -1.411318439e+02 -1.411318439e+02 -2.388374167e+01 -2.388374167e+01 -1.488154211e+02 -1.488154211e+02 1.52 -6.865603380e+01 -6.865603380e+01 -1.322439092e+02 -1.322439092e+02 -2.001896618e+01 -2.001896618e+01 -1.411082741e+02 -1.411082741e+02 1.54 -6.314114198e+01 -6.314114198e+01 -1.233264092e+02 -1.233264092e+02 -1.640045217e+01 -1.640045217e+01 -1.335719351e+02 -1.335719351e+02 1.56 -5.783191388e+01 -5.783191388e+01 -1.145064887e+02 -1.145064887e+02 -1.308305696e+01 -1.308305696e+01 -1.261632502e+02 -1.261632502e+02 1.58 -5.268958784e+01 -5.268958784e+01 -1.059529220e+02 -1.059529220e+02 -1.003909593e+01 -1.003909593e+01 -1.188094804e+02 -1.188094804e+02 1.60 -4.769481836e+01 -4.769481836e+01 -9.780528847e+01 -9.780528847e+01 -7.315083882e+00 -7.315083882e+00 -1.114621860e+02 -1.114621860e+02 1.62 -4.282280054e+01 -4.282280054e+01 -9.009457639e+01 -9.009457639e+01 -5.125427085e+00 -5.125427085e+00 -1.041204739e+02 -1.041204739e+02 1.64 -3.806946078e+01 -3.806946078e+01 -8.278994025e+01 -8.278994025e+01 -3.486186598e+00 -3.486186598e+00 -9.679011272e+01 -9.679011272e+01 1.66 -3.345920209e+01 -3.345920209e+01 -7.586757617e+01 -7.586757617e+01 -2.247879976e+00 -2.247879976e+00 -8.947747077e+01 -8.947747077e+01 1.68 -2.901618892e+01 -2.901618892e+01 -6.930430489e+01 -6.930430489e+01 -1.300049807e+00 -1.300049807e+00 -8.220957673e+01 -8.220957673e+01 1.70 -2.476945989e+01 -2.476945989e+01 -6.303727533e+01 -6.303727533e+01 -5.806549317e-01 -5.806549317e-01 -7.503101779e+01 -7.503101779e+01 1.72 -2.083179450e+01 -2.083179450e+01 -5.699948191e+01 -5.699948191e+01 -5.878024584e-02 -5.878024584e-02 -6.799038447e+01 -6.799038447e+01 1.74 -1.741118315e+01 -1.741118315e+01 -5.114695709e+01 -5.114695709e+01 2.907012889e-01 2.907012889e-01 -6.114241046e+01 -6.114241046e+01 1.76 -1.438542276e+01 -1.438542276e+01 -4.546965040e+01 -4.546965040e+01 4.890734890e-01 4.890734890e-01 -5.455760899e+01 -5.455760899e+01 1.78 -1.166853663e+01 -1.166853663e+01 -3.996713733e+01 -3.996713733e+01 5.686284808e-01 5.686284808e-01 -4.829958773e+01 -4.829958773e+01 1.80 -9.242130960e+00 -9.242130960e+00 -3.465262603e+01 -3.465262603e+01 5.791319670e-01 5.791319670e-01 -4.240421261e+01 -4.240421261e+01 1.82 -7.311835436e+00 -7.311835436e+00 -2.954464503e+01 -2.954464503e+01 5.175392876e-01 5.175392876e-01 -3.686271522e+01 -3.686271522e+01 1.84 -5.873076589e+00 -5.873076589e+00 -2.465996958e+01 -2.465996958e+01 3.716259391e-01 3.716259391e-01 -3.165635233e+01 -3.165635233e+01 1.86 -4.790769799e+00 -4.790769799e+00 -2.000229966e+01 -2.000229966e+01 2.045812764e-01 2.045812764e-01 -2.677879510e+01 -2.677879510e+01 1.88 -3.961508779e+00 -3.961508779e+00 -1.558383519e+01 -1.558383519e+01 5.004569254e-02 5.004569254e-02 -2.221781793e+01 -2.221781793e+01 1.90 -3.316739302e+00 -3.316739302e+00 -1.174623111e+01 -1.174623111e+01 -8.457546377e-02 -8.457546377e-02 -1.799193556e+01 -1.799193556e+01 1.92 -2.813470086e+00 -2.813470086e+00 -8.632527759e+00 -8.632527759e+00 -2.058383959e-01 -2.058383959e-01 -1.434074387e+01 -1.434074387e+01 1.94 -2.425510569e+00 -2.425510569e+00 -6.350954785e+00 -6.350954785e+00 -3.227121414e-01 -3.227121414e-01 -1.118385739e+01 -1.118385739e+01 1.96 -2.136577017e+00 -2.136577017e+00 -4.738804537e+00 -4.738804537e+00 -4.397665774e-01 -4.397665774e-01 -8.431076483e+00 -8.431076483e+00 1.98 -1.935429959e+00 -1.935429959e+00 -3.632610234e+00 -3.632610234e+00 -5.594714520e-01 -5.594714520e-01 -6.203107598e+00 -6.203107598e+00 2.00 -1.813770279e+00 -1.813770279e+00 -2.905257786e+00 -2.905257786e+00 -6.835653179e-01 -6.835653179e-01 -4.613471908e+00 -4.613471908e+00 2.02 -1.764316890e+00 -1.764316890e+00 -2.462277129e+00 -2.462277129e+00 -8.134180913e-01 -8.134180913e-01 -3.537533543e+00 -3.537533543e+00 2.04 -1.775064904e+00 -1.775064904e+00 -2.231992858e+00 -2.231992858e+00 -9.484305343e-01 -9.484305343e-01 -2.859814501e+00 -2.859814501e+00 2.06 -1.832098189e+00 -1.832098189e+00 -2.158706033e+00 -2.158706033e+00 -1.086890556e+00 -1.086890556e+00 -2.481344936e+00 -2.481344936e+00 2.08 -1.928167947e+00 -1.928167947e+00 -2.197653350e+00 -2.197653350e+00 -1.226742164e+00 -1.226742164e+00 -2.320622364e+00 -2.320622364e+00 2.10 -2.060272120e+00 -2.060272120e+00 -2.312492381e+00 -2.312492381e+00 -1.366373215e+00 -1.366373215e+00 -2.311980123e+00 -2.311980123e+00 2.12 -2.229419444e+00 -2.229419444e+00 -2.474409196e+00 -2.474409196e+00 -1.504611776e+00 -1.504611776e+00 -2.403638599e+00 -2.403638599e+00 2.14 -2.435598046e+00 -2.435598046e+00 -2.661388507e+00 -2.661388507e+00 -1.640686334e+00 -1.640686334e+00 -2.556315697e+00 -2.556315697e+00 2.16 -2.661744125e+00 -2.661744125e+00 -2.857121978e+00 -2.857121978e+00 -1.774091526e+00 -1.774091526e+00 -2.742037094e+00 -2.742037094e+00 2.18 -2.876233632e+00 -2.876233632e+00 -3.049916274e+00 -3.049916274e+00 -1.904132042e+00 -1.904132042e+00 -2.939665437e+00 -2.939665437e+00 2.20 -3.063404535e+00 -3.063404535e+00 -3.231972006e+00 -3.231972006e+00 -2.027825508e+00 -2.027825508e+00 -3.132270844e+00 -3.132270844e+00 2.22 -3.220216459e+00 -3.220216459e+00 -3.399898693e+00 -3.399898693e+00 -2.139929880e+00 -2.139929880e+00 -3.307746642e+00 -3.307746642e+00 2.24 -3.345682131e+00 -3.345682131e+00 -3.553557891e+00 -3.553557891e+00 -2.236175506e+00 -2.236175506e+00 -3.462210232e+00 -3.462210232e+00 2.26 -3.441311237e+00 -3.441311237e+00 -3.693144802e+00 -3.693144802e+00 -2.312845005e+00 -2.312845005e+00 -3.596693436e+00 -3.596693436e+00 2.28 -3.511255157e+00 -3.511255157e+00 -3.818338355e+00 -3.818338355e+00 -2.367037153e+00 -2.367037153e+00 -3.718156969e+00 -3.718156969e+00 2.30 -3.558395844e+00 -3.558395844e+00 -3.928405975e+00 -3.928405975e+00 -2.397040627e+00 -2.397040627e+00 -3.832569157e+00 -3.832569157e+00 2.32 -3.585113144e+00 -3.585113144e+00 -4.023030656e+00 -4.023030656e+00 -2.402679545e+00 -2.402679545e+00 -3.942192798e+00 -3.942192798e+00 2.34 -3.593636882e+00 -3.593636882e+00 -4.102150492e+00 -4.102150492e+00 -2.385866638e+00 -2.385866638e+00 -4.043730961e+00 -4.043730961e+00 2.36 -3.586191007e+00 -3.586191007e+00 -4.166150503e+00 -4.166150503e+00 -2.350672549e+00 -2.350672549e+00 -4.133541616e+00 -4.133541616e+00 2.38 -3.565091452e+00 -3.565091452e+00 -4.215924379e+00 -4.215924379e+00 -2.302185925e+00 -2.302185925e+00 -4.209561308e+00 -4.209561308e+00 2.40 -3.532931540e+00 -3.532931540e+00 -4.252813039e+00 -4.252813039e+00 -2.245036674e+00 -2.245036674e+00 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