# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu # implementation = 2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr2 # composition = CrCu # 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 -4.070040587e+02 -4.070040587e+02 nan nan 0.82 nan nan nan nan -3.762659818e+02 -3.762659818e+02 nan nan 0.84 nan nan nan nan -3.465781614e+02 -3.465781614e+02 nan nan 0.86 nan nan nan nan -3.189506302e+02 -3.189506302e+02 nan nan 0.88 nan nan nan nan -2.938093903e+02 -2.938093903e+02 nan nan 0.90 -4.443294137e+02 -4.443294137e+02 nan nan -2.718101518e+02 -2.718101518e+02 nan nan 0.92 -4.149607906e+02 -4.149607906e+02 nan nan -2.520870475e+02 -2.520870475e+02 nan nan 0.94 -3.863859760e+02 -3.863859760e+02 nan nan -2.321460182e+02 -2.321460182e+02 nan nan 0.96 -3.589291750e+02 -3.589291750e+02 nan nan -2.117091461e+02 -2.117091461e+02 nan nan 0.98 -3.346635121e+02 -3.346635121e+02 nan nan -1.921981602e+02 -1.921981602e+02 nan nan 1.00 -3.137786452e+02 -3.137786452e+02 nan nan -1.742468554e+02 -1.742468554e+02 nan nan 1.02 -2.947589401e+02 -2.947589401e+02 -3.910817936e+02 -3.910817936e+02 -1.577739565e+02 -1.577739565e+02 -4.132801364e+02 -4.132801364e+02 1.04 -2.771799511e+02 -2.771799511e+02 -3.693761245e+02 -3.693761245e+02 -1.425962230e+02 -1.425962230e+02 -3.898562699e+02 -3.898562699e+02 1.06 -2.610563483e+02 -2.610563483e+02 -3.483939456e+02 -3.483939456e+02 -1.286227281e+02 -1.286227281e+02 -3.676399779e+02 -3.676399779e+02 1.08 -2.452237081e+02 -2.452237081e+02 -3.287695106e+02 -3.287695106e+02 -1.159813673e+02 -1.159813673e+02 -3.461455281e+02 -3.461455281e+02 1.10 -2.291865235e+02 -2.291865235e+02 -3.102556643e+02 -3.102556643e+02 -1.045603309e+02 -1.045603309e+02 -3.251311766e+02 -3.251311766e+02 1.12 -2.139738865e+02 -2.139738865e+02 -2.920865945e+02 -2.920865945e+02 -9.398374747e+01 -9.398374747e+01 -3.050724190e+02 -3.050724190e+02 1.14 -2.005010079e+02 -2.005010079e+02 -2.741909755e+02 -2.741909755e+02 -8.441693445e+01 -8.441693445e+01 -2.867562139e+02 -2.867562139e+02 1.16 -1.887052061e+02 -1.887052061e+02 -2.568237748e+02 -2.568237748e+02 -7.641407758e+01 -7.641407758e+01 -2.704988949e+02 -2.704988949e+02 1.18 -1.777733755e+02 -1.777733755e+02 -2.407434438e+02 -2.407434438e+02 -7.028271372e+01 -7.028271372e+01 -2.559716564e+02 -2.559716564e+02 1.20 -1.669378634e+02 -1.669378634e+02 -2.269369187e+02 -2.269369187e+02 -6.595830520e+01 -6.595830520e+01 -2.426257524e+02 -2.426257524e+02 1.22 -1.560533621e+02 -1.560533621e+02 -2.153391520e+02 -2.153391520e+02 -6.298983167e+01 -6.298983167e+01 -2.301536492e+02 -2.301536492e+02 1.24 -1.453940507e+02 -1.453940507e+02 -2.048857806e+02 -2.048857806e+02 -6.048516597e+01 -6.048516597e+01 -2.185439429e+02 -2.185439429e+02 1.26 -1.351129458e+02 -1.351129458e+02 -1.948288470e+02 -1.948288470e+02 -5.763917166e+01 -5.763917166e+01 -2.076996484e+02 -2.076996484e+02 1.28 -1.250127734e+02 -1.250127734e+02 -1.851615897e+02 -1.851615897e+02 -5.422373274e+01 -5.422373274e+01 -1.973087894e+02 -1.973087894e+02 1.30 -1.147779005e+02 -1.147779005e+02 -1.759002410e+02 -1.759002410e+02 -5.048249714e+01 -5.048249714e+01 -1.870468613e+02 -1.870468613e+02 1.32 -1.042651681e+02 -1.042651681e+02 -1.667506536e+02 -1.667506536e+02 -4.666996361e+01 -4.666996361e+01 -1.769046649e+02 -1.769046649e+02 1.34 -9.360347191e+01 -9.360347191e+01 -1.574873555e+02 -1.574873555e+02 -4.279523067e+01 -4.279523067e+01 -1.670704502e+02 -1.670704502e+02 1.36 -8.330880677e+01 -8.330880677e+01 -1.483909559e+02 -1.483909559e+02 -3.883572571e+01 -3.883572571e+01 -1.576111826e+02 -1.576111826e+02 1.38 -7.401054772e+01 -7.401054772e+01 -1.399587704e+02 -1.399587704e+02 -3.493208536e+01 -3.493208536e+01 -1.485597492e+02 -1.485597492e+02 1.40 -6.612087052e+01 -6.612087052e+01 -1.323335213e+02 -1.323335213e+02 -3.127405349e+01 -3.127405349e+01 -1.401155750e+02 -1.401155750e+02 1.42 -5.966509892e+01 -5.966509892e+01 -1.251541065e+02 -1.251541065e+02 -2.789088101e+01 -2.789088101e+01 -1.324410592e+02 -1.324410592e+02 1.44 -5.429967982e+01 -5.429967982e+01 -1.179872098e+02 -1.179872098e+02 -2.468077020e+01 -2.468077020e+01 -1.253860392e+02 -1.253860392e+02 1.46 -4.945704385e+01 -4.945704385e+01 -1.106511348e+02 -1.106511348e+02 -2.146879898e+01 -2.146879898e+01 -1.185420744e+02 -1.185420744e+02 1.48 -4.474604499e+01 -4.474604499e+01 -1.032352982e+02 -1.032352982e+02 -1.808300219e+01 -1.808300219e+01 -1.116016894e+02 -1.116016894e+02 1.50 -4.014558718e+01 -4.014558718e+01 -9.591563525e+01 -9.591563525e+01 -1.445518496e+01 -1.445518496e+01 -1.045053907e+02 -1.045053907e+02 1.52 -3.580880420e+01 -3.580880420e+01 -8.883720565e+01 -8.883720565e+01 -1.091502357e+01 -1.091502357e+01 -9.731040315e+01 -9.731040315e+01 1.54 -3.185764960e+01 -3.185764960e+01 -8.202106236e+01 -8.202106236e+01 -7.934196700e+00 -7.934196700e+00 -9.005346472e+01 -9.005346472e+01 1.56 -2.834790118e+01 -2.834790118e+01 -7.527943738e+01 -7.527943738e+01 -5.725215506e+00 -5.725215506e+00 -8.276705529e+01 -8.276705529e+01 1.58 -2.529191474e+01 -2.529191474e+01 -6.825476713e+01 -6.825476713e+01 -4.140533069e+00 -4.140533069e+00 -7.552834797e+01 -7.552834797e+01 1.60 -2.267599073e+01 -2.267599073e+01 -6.066428886e+01 -6.066428886e+01 -3.015876407e+00 -3.015876407e+00 -6.839930002e+01 -6.839930002e+01 1.62 -2.040628920e+01 -2.040628920e+01 -5.257721167e+01 -5.257721167e+01 -2.245973792e+00 -2.245973792e+00 -6.136900528e+01 -6.136900528e+01 1.64 -1.833924738e+01 -1.833924738e+01 -4.437987705e+01 -4.437987705e+01 -1.746365669e+00 -1.746365669e+00 -5.441002185e+01 -5.441002185e+01 1.66 -1.636659393e+01 -1.636659393e+01 -3.649614470e+01 -3.649614470e+01 -1.417753853e+00 -1.417753853e+00 -4.755547100e+01 -4.755547100e+01 1.68 -1.444113431e+01 -1.444113431e+01 -2.916653828e+01 -2.916653828e+01 -1.165073731e+00 -1.165073731e+00 -4.090879095e+01 -4.090879095e+01 1.70 -1.259651752e+01 -1.259651752e+01 -2.246980791e+01 -2.246980791e+01 -9.747328094e-01 -9.747328094e-01 -3.459153514e+01 -3.459153514e+01 1.72 -1.077694733e+01 -1.077694733e+01 -1.646808116e+01 -1.646808116e+01 -8.799718889e-01 -8.799718889e-01 -2.867114206e+01 -2.867114206e+01 1.74 -9.039685681e+00 -9.039685681e+00 -1.124242943e+01 -1.124242943e+01 -8.530143924e-01 -8.530143924e-01 -2.313991942e+01 -2.313991942e+01 1.76 -7.478786802e+00 -7.478786802e+00 -7.038592474e+00 -7.038592474e+00 -8.579572745e-01 -8.579572745e-01 -1.793645612e+01 -1.793645612e+01 1.78 -6.144402853e+00 -6.144402853e+00 -4.232812616e+00 -4.232812616e+00 -8.738377557e-01 -8.738377557e-01 -1.302144744e+01 -1.302144744e+01 1.80 -5.018784277e+00 -5.018784277e+00 -2.482774556e+00 -2.482774556e+00 -8.948996158e-01 -8.948996158e-01 -8.518546223e+00 -8.518546223e+00 1.82 -4.049257026e+00 -4.049257026e+00 -1.378402724e+00 -1.378402724e+00 -9.222920443e-01 -9.222920443e-01 -5.094241056e+00 -5.094241056e+00 1.84 -3.220406220e+00 -3.220406220e+00 -6.828587228e-01 -6.828587228e-01 -9.567865417e-01 -9.567865417e-01 -2.816115173e+00 -2.816115173e+00 1.86 -2.559131735e+00 -2.559131735e+00 -2.808369114e-01 -2.808369114e-01 -9.990391404e-01 -9.990391404e-01 -1.370271808e+00 -1.370271808e+00 1.88 -2.085836819e+00 -2.085836819e+00 -1.046167554e-01 -1.046167554e-01 -1.049989455e+00 -1.049989455e+00 -5.055880227e-01 -5.055880227e-01 1.90 -1.786497473e+00 -1.786497473e+00 -9.367163547e-02 -9.367163547e-02 -1.109628891e+00 -1.109628891e+00 -4.418122985e-02 -4.418122985e-02 1.92 -1.623530067e+00 -1.623530067e+00 -1.919855319e-01 -1.919855319e-01 -1.176329346e+00 -1.176329346e+00 1.345780131e-01 1.345780131e-01 1.94 -1.553632137e+00 -1.553632137e+00 -3.593096240e-01 -3.593096240e-01 -1.247992863e+00 -1.247992863e+00 1.191875570e-01 1.191875570e-01 1.96 -1.534786404e+00 -1.534786404e+00 -5.722119462e-01 -5.722119462e-01 -1.323200315e+00 -1.323200315e+00 -2.289907799e-02 -2.289907799e-02 1.98 -1.538785533e+00 -1.538785533e+00 -8.170265966e-01 -8.170265966e-01 -1.402093350e+00 -1.402093350e+00 -2.399329557e-01 -2.399329557e-01 2.00 -1.566102726e+00 -1.566102726e+00 -1.084051867e+00 -1.084051867e+00 -1.485351131e+00 -1.485351131e+00 -4.945175851e-01 -4.945175851e-01 2.02 -1.643896516e+00 -1.643896516e+00 -1.365827520e+00 -1.365827520e+00 -1.573412548e+00 -1.573412548e+00 -7.634590862e-01 -7.634590862e-01 2.04 -1.772483497e+00 -1.772483497e+00 -1.656758440e+00 -1.656758440e+00 -1.665972796e+00 -1.665972796e+00 -1.035903546e+00 -1.035903546e+00 2.06 -1.927506818e+00 -1.927506818e+00 -1.951592520e+00 -1.951592520e+00 -1.762038666e+00 -1.762038666e+00 -1.308070884e+00 -1.308070884e+00 2.08 -2.089895221e+00 -2.089895221e+00 -2.243816529e+00 -2.243816529e+00 -1.860082964e+00 -1.860082964e+00 -1.577118226e+00 -1.577118226e+00 2.10 -2.247602030e+00 -2.247602030e+00 -2.524779010e+00 -2.524779010e+00 -1.958116001e+00 -1.958116001e+00 -1.838563063e+00 -1.838563063e+00 2.12 -2.396068458e+00 -2.396068458e+00 -2.784395103e+00 -2.784395103e+00 -2.053833545e+00 -2.053833545e+00 -2.087318372e+00 -2.087318372e+00 2.14 -2.535641636e+00 -2.535641636e+00 -3.013188099e+00 -3.013188099e+00 -2.144621337e+00 -2.144621337e+00 -2.319319228e+00 -2.319319228e+00 2.16 -2.666267261e+00 -2.666267261e+00 -3.204560266e+00 -3.204560266e+00 -2.227797451e+00 -2.227797451e+00 -2.532762970e+00 -2.532762970e+00 2.18 -2.787187458e+00 -2.787187458e+00 -3.356483166e+00 -3.356483166e+00 -2.301037414e+00 -2.301037414e+00 -2.726515916e+00 -2.726515916e+00 2.20 -2.896549731e+00 -2.896549731e+00 -3.471248334e+00 -3.471248334e+00 -2.362756445e+00 -2.362756445e+00 -2.900045744e+00 -2.900045744e+00 2.22 -2.992560275e+00 -2.992560275e+00 -3.553602337e+00 -3.553602337e+00 -2.412640831e+00 -2.412640831e+00 -3.054063501e+00 -3.054063501e+00 2.24 -3.075085113e+00 -3.075085113e+00 -3.608201957e+00 -3.608201957e+00 -2.451852550e+00 -2.451852550e+00 -3.190744765e+00 -3.190744765e+00 2.26 -3.144607719e+00 -3.144607719e+00 -3.637242839e+00 -3.637242839e+00 -2.481661231e+00 -2.481661231e+00 -3.312407664e+00 -3.312407664e+00 2.28 -3.202389608e+00 -3.202389608e+00 -3.648796546e+00 -3.648796546e+00 -2.503019487e+00 -2.503019487e+00 -3.420305386e+00 -3.420305386e+00 2.30 -3.249979083e+00 -3.249979083e+00 -3.655377852e+00 -3.655377852e+00 -2.516537770e+00 -2.516537770e+00 -3.514781110e+00 -3.514781110e+00 2.32 -3.288806102e+00 -3.288806102e+00 -3.667009588e+00 -3.667009588e+00 -2.522546995e+00 -2.522546995e+00 -3.595586314e+00 -3.595586314e+00 2.34 -3.319904212e+00 -3.319904212e+00 -3.684209383e+00 -3.684209383e+00 -2.521383660e+00 -2.521383660e+00 -3.662664023e+00 -3.662664023e+00 2.36 -3.343816080e+00 -3.343816080e+00 -3.704427986e+00 -3.704427986e+00 -2.513495446e+00 -2.513495446e+00 -3.716723142e+00 -3.716723142e+00 2.38 -3.360602279e+00 -3.360602279e+00 -3.724985357e+00 -3.724985357e+00 -2.499377190e+00 -2.499377190e+00 -3.759320932e+00 -3.759320932e+00 2.40 -3.369992334e+00 -3.369992334e+00 -3.742921926e+00 -3.742921926e+00 -2.479569289e+00 -2.479569289e+00 -3.792506898e+00 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