# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1986--Foiles-S-M-Baskes-M-I-Daw-M-S--Ag-Au-Cu-Ni-Pd-Pt # implementation = 1986--Foiles-S-M--Ag-Au-Cu-Ni-Pd-Pt--LAMMPS--ipr1 # composition = AuCu # 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 7.766664272e+02 7.766664272e+02 nan nan 0.78 nan nan nan nan 6.957757234e+02 6.957757234e+02 nan nan 0.80 nan nan nan nan 6.235402913e+02 6.235402913e+02 nan nan 0.82 nan nan nan nan 5.589665423e+02 5.589665423e+02 nan nan 0.84 nan nan nan nan 5.011903190e+02 5.011903190e+02 nan nan 0.86 nan nan nan nan 4.494463287e+02 4.494463287e+02 nan nan 0.88 6.751434909e+02 6.751434909e+02 nan nan 4.030974156e+02 4.030974156e+02 nan nan 0.90 6.088545840e+02 6.088545840e+02 nan nan 3.615649924e+02 3.615649924e+02 nan nan 0.92 5.491914983e+02 5.491914983e+02 nan nan 3.243446619e+02 3.243446619e+02 nan nan 0.94 4.954868745e+02 4.954868745e+02 nan nan 2.909843559e+02 2.909843559e+02 nan nan 0.96 4.471367957e+02 4.471367957e+02 nan nan 2.610892616e+02 2.610892616e+02 nan nan 0.98 4.036005331e+02 4.036005331e+02 nan nan 2.342961983e+02 2.342961983e+02 6.027537090e+02 6.027537090e+02 1.00 3.644004849e+02 3.644004849e+02 5.161008063e+02 5.161008063e+02 2.102919146e+02 2.102919146e+02 5.483727220e+02 5.483727220e+02 1.02 3.291115592e+02 3.291115592e+02 4.686437411e+02 4.686437411e+02 1.887864205e+02 1.887864205e+02 4.992374385e+02 4.992374385e+02 1.04 2.973446545e+02 2.973446545e+02 4.257667060e+02 4.257667060e+02 1.695229321e+02 1.695229321e+02 4.548164190e+02 4.548164190e+02 1.06 2.687520760e+02 2.687520760e+02 3.870184399e+02 3.870184399e+02 1.522737436e+02 1.522737436e+02 4.146392274e+02 4.146392274e+02 1.08 2.430176406e+02 2.430176406e+02 3.520015636e+02 3.520015636e+02 1.368294652e+02 1.368294652e+02 3.782798051e+02 3.782798051e+02 1.10 2.198617824e+02 2.198617824e+02 3.203531407e+02 3.203531407e+02 1.230033074e+02 1.230033074e+02 3.453618873e+02 3.453618873e+02 1.12 1.990214341e+02 1.990214341e+02 2.917444502e+02 2.917444502e+02 1.106268479e+02 1.106268479e+02 3.155474201e+02 3.155474201e+02 1.14 1.802659282e+02 1.802659282e+02 2.658796523e+02 2.658796523e+02 9.954890005e+01 9.954890005e+01 2.885312591e+02 2.885312591e+02 1.16 1.633868971e+02 1.633868971e+02 2.424828042e+02 2.424828042e+02 8.962659672e+01 8.962659672e+01 2.640382483e+02 2.640382483e+02 1.18 1.481897549e+02 1.481897549e+02 2.213149104e+02 2.213149104e+02 8.074094431e+01 8.074094431e+01 2.418193115e+02 2.418193115e+02 1.20 1.345053456e+02 1.345053456e+02 2.021560372e+02 2.021560372e+02 7.278331405e+01 7.278331405e+01 2.216542823e+02 2.216542823e+02 1.22 1.221814230e+02 1.221814230e+02 1.848104722e+02 1.848104722e+02 6.565536445e+01 6.565536445e+01 2.033408677e+02 2.033408677e+02 1.24 1.110758128e+02 1.110758128e+02 1.690976388e+02 1.690976388e+02 5.926651689e+01 5.926651689e+01 1.866983975e+02 1.866983975e+02 1.26 1.010628529e+02 1.010628529e+02 1.548536708e+02 1.548536708e+02 5.353562882e+01 5.353562882e+01 1.715609381e+02 1.715609381e+02 1.28 9.202970327e+01 9.202970327e+01 1.419332859e+02 1.419332859e+02 4.839222969e+01 4.839222969e+01 1.577834147e+02 1.577834147e+02 1.30 8.387433009e+01 8.387433009e+01 1.302043711e+02 1.302043711e+02 4.377284661e+01 4.377284661e+01 1.452330282e+02 1.452330282e+02 1.32 7.650571727e+01 7.650571727e+01 1.195476804e+02 1.195476804e+02 3.962025527e+01 3.962025527e+01 1.337901760e+02 1.337901760e+02 1.34 6.983630453e+01 6.983630453e+01 1.098575231e+02 1.098575231e+02 3.588306288e+01 3.588306288e+01 1.233461192e+02 1.233461192e+02 1.36 6.379688014e+01 6.379688014e+01 1.010354160e+02 1.010354160e+02 3.251443550e+01 3.251443550e+01 1.138042152e+02 1.138042152e+02 1.38 5.832324296e+01 5.832324296e+01 9.299379389e+01 9.299379389e+01 2.947271396e+01 2.947271396e+01 1.050771282e+02 1.050771282e+02 1.40 5.335663856e+01 5.335663856e+01 8.565759680e+01 8.565759680e+01 2.672451253e+01 2.672451253e+01 9.708332336e+01 9.708332336e+01 1.42 4.884352925e+01 4.884352925e+01 7.895668050e+01 7.895668050e+01 2.423759102e+01 2.423759102e+01 8.975318794e+01 8.975318794e+01 1.44 4.473620744e+01 4.473620744e+01 7.282618009e+01 7.282618009e+01 2.198687201e+01 2.198687201e+01 8.302539476e+01 8.302539476e+01 1.46 4.099279836e+01 4.099279836e+01 6.721142752e+01 6.721142752e+01 1.994563156e+01 1.994563156e+01 7.684187234e+01 7.684187234e+01 1.48 3.757621119e+01 3.757621119e+01 6.206256710e+01 6.206256710e+01 1.809432561e+01 1.809432561e+01 7.115076204e+01 7.115076204e+01 1.50 3.445332810e+01 3.445332810e+01 5.733383215e+01 5.733383215e+01 1.641321293e+01 1.641321293e+01 6.590741528e+01 6.590741528e+01 1.52 3.159422579e+01 3.159422579e+01 5.298465272e+01 5.298465272e+01 1.488472200e+01 1.488472200e+01 6.106975793e+01 6.106975793e+01 1.54 2.897183796e+01 2.897183796e+01 4.897816726e+01 4.897816726e+01 1.349270650e+01 1.349270650e+01 5.660026479e+01 5.660026479e+01 1.56 2.656217785e+01 2.656217785e+01 4.528305413e+01 4.528305413e+01 1.222450056e+01 1.222450056e+01 5.246638998e+01 5.246638998e+01 1.58 2.434301340e+01 2.434301340e+01 4.187030548e+01 4.187030548e+01 1.106785263e+01 1.106785263e+01 4.863862832e+01 4.863862832e+01 1.60 2.229983338e+01 2.229983338e+01 3.871396938e+01 3.871396938e+01 1.001188138e+01 1.001188138e+01 4.508979803e+01 4.508979803e+01 1.62 2.041339202e+01 2.041339202e+01 3.579084088e+01 3.579084088e+01 9.046919480e+00 9.046919480e+00 4.179512317e+01 4.179512317e+01 1.64 1.867292627e+01 1.867292627e+01 3.307929198e+01 3.307929198e+01 8.128972924e+00 8.128972924e+00 3.873348988e+01 3.873348988e+01 1.66 1.706603125e+01 1.706603125e+01 3.056186290e+01 3.056186290e+01 7.290635689e+00 7.290635689e+00 3.588550898e+01 3.588550898e+01 1.68 1.558081963e+01 1.558081963e+01 2.822189009e+01 2.822189009e+01 6.498499601e+00 6.498499601e+00 3.323316691e+01 3.323316691e+01 1.70 1.420642934e+01 1.420642934e+01 2.604386939e+01 2.604386939e+01 5.749683679e+00 5.749683679e+00 3.076051096e+01 3.076051096e+01 1.72 1.293403579e+01 1.293403579e+01 2.401438996e+01 2.401438996e+01 5.042104379e+00 5.042104379e+00 2.845265348e+01 2.845265348e+01 1.74 1.175538787e+01 1.175538787e+01 2.212135720e+01 2.212135720e+01 4.374246786e+00 4.374246786e+00 2.629753378e+01 2.629753378e+01 1.76 1.066249573e+01 1.066249573e+01 2.035585035e+01 2.035585035e+01 3.743951340e+00 3.743951340e+00 2.428345071e+01 2.428345071e+01 1.78 9.612331334e+00 9.612331334e+00 1.870511772e+01 1.870511772e+01 3.150449816e+00 3.150449816e+00 2.239976669e+01 2.239976669e+01 1.80 8.642890409e+00 8.642890409e+00 1.716466835e+01 1.716466835e+01 2.593830137e+00 2.593830137e+00 2.063840191e+01 2.063840191e+01 1.82 7.722813273e+00 7.722813273e+00 1.572676564e+01 1.572676564e+01 2.073131427e+00 2.073131427e+00 1.898939604e+01 1.898939604e+01 1.84 6.850206311e+00 6.850206311e+00 1.438436012e+01 1.438436012e+01 1.587365842e+00 1.587365842e+00 1.744633759e+01 1.744633759e+01 1.86 6.023320380e+00 6.023320380e+00 1.313071742e+01 1.313071742e+01 1.135377895e+00 1.135377895e+00 1.600162354e+01 1.600162354e+01 1.88 5.240994593e+00 5.240994593e+00 1.192372411e+01 1.192372411e+01 7.160824648e-01 7.160824648e-01 1.462185781e+01 1.462185781e+01 1.90 4.502392604e+00 4.502392604e+00 1.080417972e+01 1.080417972e+01 3.283981794e-01 3.283981794e-01 1.334781256e+01 1.334781256e+01 1.92 3.806474381e+00 3.806474381e+00 9.740788346e+00 9.740788346e+00 -2.890442401e-02 -2.890442401e-02 1.213850998e+01 1.213850998e+01 1.94 3.152214574e+00 3.152214574e+00 8.730230191e+00 8.730230191e+00 -3.570042150e-01 -3.570042150e-01 1.099114195e+01 1.099114195e+01 1.96 2.538562474e+00 2.538562474e+00 7.772747253e+00 7.772747253e+00 -6.562558663e-01 -6.562558663e-01 9.903486647e+00 9.903486647e+00 1.98 1.964366038e+00 1.964366038e+00 6.866925836e+00 6.866925836e+00 -9.293936801e-01 -9.293936801e-01 8.873541058e+00 8.873541058e+00 2.00 1.428483908e+00 1.428483908e+00 6.010976116e+00 6.010976116e+00 -1.178264601e+00 -1.178264601e+00 7.899315247e+00 7.899315247e+00 2.02 9.296809934e-01 9.296809934e-01 5.203321206e+00 5.203321206e+00 -1.404021904e+00 -1.404021904e+00 6.978739029e+00 6.978739029e+00 2.04 4.653232558e-01 4.653232558e-01 4.442558104e+00 4.442558104e+00 -1.608019413e+00 -1.608019413e+00 6.110510193e+00 6.110510193e+00 2.06 3.553103507e-02 3.553103507e-02 3.727270325e+00 3.727270325e+00 -1.791597414e+00 -1.791597414e+00 5.292882599e+00 5.292882599e+00 2.08 -3.610434616e-01 -3.610434616e-01 3.056015394e+00 3.056015394e+00 -1.956070728e+00 -1.956070728e+00 4.524256283e+00 4.524256283e+00 2.10 -7.258532634e-01 -7.258532634e-01 2.427319890e+00 2.427319890e+00 -2.102718770e+00 -2.102718770e+00 3.802890065e+00 3.802890065e+00 2.12 -1.060216135e+00 -1.060216135e+00 1.839679953e+00 1.839679953e+00 -2.232777685e+00 -2.232777685e+00 3.127054447e+00 3.127054447e+00 2.14 -1.364273607e+00 -1.364273607e+00 1.291571985e+00 1.291571985e+00 -2.346987510e+00 -2.346987510e+00 2.494657599e+00 2.494657599e+00 2.16 -1.641187679e+00 -1.641187679e+00 7.810885837e-01 7.810885837e-01 -2.446905221e+00 -2.446905221e+00 1.904048503e+00 1.904048503e+00 2.18 -1.892227216e+00 -1.892227216e+00 3.069287009e-01 3.069287009e-01 -2.533737057e+00 -2.533737057e+00 1.353779601e+00 1.353779601e+00 2.20 -2.118964094e+00 -2.118964094e+00 -1.323791918e-01 -1.323791918e-01 -2.608239824e+00 -2.608239824e+00 8.420797197e-01 8.420797197e-01 2.22 -2.323080676e+00 -2.323080676e+00 -5.385871581e-01 -5.385871581e-01 -2.671668987e+00 -2.671668987e+00 3.672189582e-01 3.672189582e-01 2.24 -2.506390228e+00 -2.506390228e+00 -9.130876038e-01 -9.130876038e-01 -2.724843795e+00 -2.724843795e+00 -7.251585415e-02 -7.251585415e-02 2.26 -2.669587824e+00 -2.669587824e+00 -1.256902767e+00 -1.256902767e+00 -2.768562667e+00 -2.768562667e+00 -4.788401682e-01 -4.788401682e-01 2.28 -2.814172321e+00 -2.814172321e+00 -1.570994558e+00 -1.570994558e+00 -2.803611475e+00 -2.803611475e+00 -8.533737754e-01 -8.533737754e-01 2.30 -2.941251649e+00 -2.941251649e+00 -1.858009417e+00 -1.858009417e+00 -2.830722071e+00 -2.830722071e+00 -1.196572191e+00 -1.196572191e+00 2.32 -3.051911963e+00 -3.051911963e+00 -2.119365780e+00 -2.119365780e+00 -2.850574524e+00 -2.850574524e+00 -1.511177864e+00 -1.511177864e+00 2.34 -3.146793668e+00 -3.146793668e+00 -2.356407539e+00 -2.356407539e+00 -2.863799605e+00 -2.863799605e+00 -1.798888139e+00 -1.798888139e+00 2.36 -3.227281450e+00 -3.227281450e+00 -2.570353262e+00 -2.570353262e+00 -2.870981409e+00 -2.870981409e+00 -2.061152201e+00 -2.061152201e+00 2.38 -3.294662702e+00 -3.294662702e+00 -2.762660502e+00 -2.762660502e+00 -2.872660015e+00 -2.872660015e+00 -2.299373933e+00 -2.299373933e+00 2.40 -3.349914765e+00 -3.349914765e+00 -2.934598591e+00 -2.934598591e+00 -2.869332340e+00 -2.869332340e+00 -2.514929682e+00 -2.514929682e+00 2.42 -3.393966250e+00 -3.393966250e+00 -3.087451806e+00 -3.087451806e+00 -2.861592553e+00 -2.861592553e+00 -2.709194184e+00 -2.709194184e+00 2.44 -3.427607348e+00 -3.427607348e+00 -3.222358379e+00 -3.222358379e+00 -2.849752337e+00 -2.849752337e+00 -2.883360191e+00 -2.883360191e+00 2.46 -3.451641555e+00 -3.451641555e+00 -3.340442726e+00 -3.340442726e+00 -2.833367525e+00 -2.833367525e+00 -3.038609139e+00 -3.038609139e+00 2.48 -3.467048325e+00 -3.467048325e+00 -3.442889957e+00 -3.442889957e+00 -2.812875543e+00 -2.812875543e+00 -3.176210192e+00 -3.176210192e+00 2.50 -3.475024042e+00 -3.475024042e+00 -3.530563770e+00 -3.530563770e+00 -2.789450367e+00 -2.789450367e+00 -3.297498462e+00 -3.297498462e+00 2.52 -3.475695411e+00 -3.475695411e+00 -3.604269070e+00 -3.604269070e+00 -2.763370215e+00 -2.763370215e+00 -3.403207849e+00 -3.403207849e+00 2.54 -3.469698459e+00 -3.469698459e+00 -3.665249730e+00 -3.665249730e+00 -2.734907254e+00 -2.734907254e+00 -3.493842556e+00 -3.493842556e+00 2.56 -3.457644008e+00 -3.457644008e+00 -3.714406734e+00 -3.714406734e+00 -2.704315333e+00 -2.704315333e+00 -3.570827731e+00 -3.570827731e+00 2.58 -3.440101665e+00 -3.440101665e+00 -3.752567176e+00 -3.752567176e+00 -2.671757797e+00 -2.671757797e+00 -3.635303613e+00 -3.635303613e+00 2.60 -3.417601705e+00 -3.417601705e+00 -3.781767062e+00 -3.781767062e+00 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