# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1990--Ackland-G-J-Vitek-V--Cu-Ag-Au # implementation = 1990--Ackland-G-J--Cu-Ag-Au--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 2023-05-12 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 2.457145786e+02 2.457145786e+02 nan nan 0.74 nan nan nan nan 2.237112562e+02 2.237112562e+02 nan nan 0.76 nan nan nan nan 2.040442001e+02 2.040442001e+02 nan nan 0.78 nan nan nan nan 1.863033357e+02 1.863033357e+02 nan nan 0.80 2.795744472e+02 2.795744472e+02 nan nan 1.701987493e+02 1.701987493e+02 nan nan 0.82 2.571782820e+02 2.571782820e+02 nan nan 1.556794214e+02 1.556794214e+02 nan nan 0.84 2.368410120e+02 2.368410120e+02 nan nan 1.425792212e+02 1.425792212e+02 nan nan 0.86 2.183893388e+02 2.183893388e+02 nan nan 1.307222505e+02 1.307222505e+02 nan nan 0.88 2.016778850e+02 2.016778850e+02 nan nan 1.199525694e+02 1.199525694e+02 nan nan 0.90 1.864017535e+02 1.864017535e+02 nan nan 1.101723948e+02 1.101723948e+02 nan nan 0.92 1.723591803e+02 1.723591803e+02 2.338318798e+02 2.338318798e+02 1.012637357e+02 1.012637357e+02 2.482142275e+02 2.482142275e+02 0.94 1.595228894e+02 1.595228894e+02 2.171438613e+02 2.171438613e+02 9.311013518e+01 9.311013518e+01 2.306701057e+02 2.306701057e+02 0.96 1.477867879e+02 1.477867879e+02 2.018078945e+02 2.018078945e+02 8.563313911e+01 8.563313911e+01 2.146073909e+02 2.146073909e+02 0.98 1.370348452e+02 1.370348452e+02 1.876905130e+02 1.876905130e+02 7.878175608e+01 7.878175608e+01 1.998179548e+02 1.998179548e+02 1.00 1.271283590e+02 1.271283590e+02 1.747423232e+02 1.747423232e+02 7.249454973e+01 7.249454973e+01 1.861364921e+02 1.861364921e+02 1.02 1.179980288e+02 1.179980288e+02 1.628876323e+02 1.628876323e+02 6.673334783e+01 6.673334783e+01 1.734919297e+02 1.734919297e+02 1.04 1.095868442e+02 1.095868442e+02 1.519650188e+02 1.519650188e+02 6.140430913e+01 6.140430913e+01 1.618367822e+02 1.618367822e+02 1.06 1.018261874e+02 1.018261874e+02 1.418360918e+02 1.418360918e+02 5.642853988e+01 5.642853988e+01 1.510629777e+02 1.510629777e+02 1.08 9.464273170e+01 9.464273170e+01 1.323989078e+02 1.323989078e+02 5.177946834e+01 5.177946834e+01 1.410679354e+02 1.410679354e+02 1.10 8.797105428e+01 8.797105428e+01 1.236273097e+02 1.236273097e+02 4.749263325e+01 4.749263325e+01 1.317898813e+02 1.317898813e+02 1.12 8.177940818e+01 8.177940818e+01 1.154829108e+02 1.154829108e+02 4.356029183e+01 4.356029183e+01 1.231871624e+02 1.231871624e+02 1.14 7.602715719e+01 7.602715719e+01 1.079275171e+02 1.079275171e+02 3.993283089e+01 3.993283089e+01 1.152033586e+02 1.152033586e+02 1.16 7.068791673e+01 7.068791673e+01 1.009084738e+02 1.009084738e+02 3.656583017e+01 3.656583017e+01 1.077834876e+02 1.077834876e+02 1.18 6.573425159e+01 6.573425159e+01 9.435720482e+01 9.435720482e+01 3.343913897e+01 3.343913897e+01 1.008815249e+02 1.008815249e+02 1.20 6.109817810e+01 6.109817810e+01 8.822793119e+01 8.822793119e+01 3.054649991e+01 3.054649991e+01 9.446219195e+01 9.446219195e+01 1.22 5.673089579e+01 5.673089579e+01 8.247419899e+01 8.247419899e+01 2.786665088e+01 2.786665088e+01 8.848222397e+01 8.848222397e+01 1.24 5.260955913e+01 5.260955913e+01 7.707707779e+01 7.707707779e+01 2.536724406e+01 2.536724406e+01 8.289556678e+01 8.289556678e+01 1.26 4.875838666e+01 4.875838666e+01 7.202363741e+01 7.202363741e+01 2.302255532e+01 2.302255532e+01 7.765283117e+01 7.765283117e+01 1.28 4.519604632e+01 4.519604632e+01 6.729304125e+01 6.729304125e+01 2.082832727e+01 2.082832727e+01 7.272165003e+01 7.272165003e+01 1.30 4.189454969e+01 4.189454969e+01 6.285901808e+01 6.285901808e+01 1.879700526e+01 1.879700526e+01 6.807965913e+01 6.807965913e+01 1.32 3.882038666e+01 3.882038666e+01 5.869502897e+01 5.869502897e+01 1.692975035e+01 1.692975035e+01 6.371958269e+01 6.371958269e+01 1.34 3.594310293e+01 3.594310293e+01 5.477907404e+01 5.477907404e+01 1.521490931e+01 1.521490931e+01 5.964218863e+01 5.964218863e+01 1.36 3.324900310e+01 3.324900310e+01 5.110890048e+01 5.110890048e+01 1.363638255e+01 1.363638255e+01 5.582681633e+01 5.582681633e+01 1.38 3.073403957e+01 3.073403957e+01 4.767680595e+01 4.767680595e+01 1.217473924e+01 1.217473924e+01 5.225388571e+01 5.225388571e+01 1.40 2.838678526e+01 2.838678526e+01 4.446402337e+01 4.446402337e+01 1.081871397e+01 1.081871397e+01 4.890857469e+01 4.890857469e+01 1.42 2.618417009e+01 2.618417009e+01 4.145462909e+01 4.145462909e+01 9.563268232e+00 9.563268232e+00 4.577105583e+01 4.577105583e+01 1.44 2.410555976e+01 2.410555976e+01 3.863925145e+01 3.863925145e+01 8.410059387e+00 8.410059387e+00 4.282279813e+01 4.282279813e+01 1.46 2.213539966e+01 2.213539966e+01 3.600815933e+01 3.600815933e+01 7.359633522e+00 7.359633522e+00 4.005090940e+01 4.005090940e+01 1.48 2.027421337e+01 2.027421337e+01 3.354730675e+01 3.354730675e+01 6.403152188e+00 6.403152188e+00 3.744324358e+01 3.744324358e+01 1.50 1.853031948e+01 1.853031948e+01 3.124345234e+01 3.124345234e+01 5.531455166e+00 5.531455166e+00 3.498863232e+01 3.498863232e+01 1.52 1.690686178e+01 1.690686178e+01 2.908885666e+01 2.908885666e+01 4.740105604e+00 4.740105604e+00 3.267840969e+01 3.267840969e+01 1.54 1.539823591e+01 1.539823591e+01 2.707935455e+01 2.707935455e+01 4.025204138e+00 4.025204138e+00 3.050108236e+01 3.050108236e+01 1.56 1.399653519e+01 1.399653519e+01 2.520332602e+01 2.520332602e+01 3.380244131e+00 3.380244131e+00 2.844808944e+01 2.844808944e+01 1.58 1.268892148e+01 1.268892148e+01 2.344122449e+01 2.344122449e+01 2.791075917e+00 2.791075917e+00 2.651180871e+01 2.651180871e+01 1.60 1.146482922e+01 1.146482922e+01 2.177738919e+01 2.177738919e+01 2.247296467e+00 2.247296467e+00 2.469095689e+01 2.469095689e+01 1.62 1.031755741e+01 1.031755741e+01 2.019840969e+01 2.019840969e+01 1.741551704e+00 1.741551704e+00 2.298596752e+01 2.298596752e+01 1.64 9.243821570e+00 9.243821570e+00 1.869930612e+01 1.869930612e+01 1.272892820e+00 1.272892820e+00 2.139209803e+01 2.139209803e+01 1.66 8.244129140e+00 8.244129140e+00 1.728721812e+01 1.728721812e+01 8.483068468e-01 8.483068468e-01 1.989605443e+01 1.989605443e+01 1.68 7.318629977e+00 7.318629977e+00 1.596913521e+01 1.596913521e+01 4.741013196e-01 4.741013196e-01 1.848523274e+01 1.848523274e+01 1.70 6.462124988e+00 6.462124988e+00 1.474182175e+01 1.474182175e+01 1.475054700e-01 1.475054700e-01 1.714906009e+01 1.714906009e+01 1.72 5.667251881e+00 5.667251881e+00 1.359022361e+01 1.359022361e+01 -1.387717911e-01 -1.387717911e-01 1.588229062e+01 1.588229062e+01 1.74 4.929955587e+00 4.929955587e+00 1.249855935e+01 1.249855935e+01 -3.919843563e-01 -3.919843563e-01 1.468649506e+01 1.468649506e+01 1.76 4.247518096e+00 4.247518096e+00 1.145662428e+01 1.145662428e+01 -6.185505654e-01 -6.185505654e-01 1.356413000e+01 1.356413000e+01 1.78 3.617330974e+00 3.617330974e+00 1.045643125e+01 1.045643125e+01 -8.241894177e-01 -8.241894177e-01 1.251211946e+01 1.251211946e+01 1.80 3.034519583e+00 3.034519583e+00 9.499396114e+00 9.499396114e+00 -1.011993672e+00 -1.011993672e+00 1.152179258e+01 1.152179258e+01 1.82 2.489382370e+00 2.489382370e+00 8.592213395e+00 8.592213395e+00 -1.183605135e+00 -1.183605135e+00 1.058583366e+01 1.058583366e+01 1.84 1.975243834e+00 1.975243834e+00 7.741298098e+00 7.741298098e+00 -1.339975598e+00 -1.339975598e+00 9.698518467e+00 9.698518467e+00 1.86 1.488291364e+00 1.488291364e+00 6.946353718e+00 6.946353718e+00 -1.481647962e+00 -1.481647962e+00 8.855215985e+00 8.855215985e+00 1.88 1.026070304e+00 1.026070304e+00 6.203780177e+00 6.203780177e+00 -1.609334826e+00 -1.609334826e+00 8.054473474e+00 8.054473474e+00 1.90 5.922069008e-01 5.922069008e-01 5.509550271e+00 5.509550271e+00 -1.724121377e+00 -1.724121377e+00 7.296435741e+00 7.296435741e+00 1.92 1.922183966e-01 1.922183966e-01 4.858224169e+00 4.858224169e+00 -1.828439824e+00 -1.828439824e+00 6.579460436e+00 6.579460436e+00 1.94 -1.690856440e-01 -1.690856440e-01 4.244221737e+00 4.244221737e+00 -1.924722768e+00 -1.924722768e+00 5.900326611e+00 5.900326611e+00 1.96 -4.932188645e-01 -4.932188645e-01 3.663748926e+00 3.663748926e+00 -2.014298384e+00 -2.014298384e+00 5.256100243e+00 5.256100243e+00 1.98 -7.841167704e-01 -7.841167704e-01 3.114490207e+00 3.114490207e+00 -2.098274925e+00 -2.098274925e+00 4.644044713e+00 4.644044713e+00 2.00 -1.045634211e+00 -1.045634211e+00 2.594933290e+00 2.594933290e+00 -2.177080179e+00 -2.177080179e+00 4.063223042e+00 4.063223042e+00 2.02 -1.281566861e+00 -1.281566861e+00 2.104723748e+00 2.104723748e+00 -2.249980485e+00 -2.249980485e+00 3.513443250e+00 3.513443250e+00 2.04 -1.495928132e+00 -1.495928132e+00 1.643640753e+00 1.643640753e+00 -2.316095563e+00 -2.316095563e+00 2.994751485e+00 2.994751485e+00 2.06 -1.692200336e+00 -1.692200336e+00 1.211049980e+00 1.211049980e+00 -2.374895695e+00 -2.374895695e+00 2.506407231e+00 2.506407231e+00 2.08 -1.872084727e+00 -1.872084727e+00 8.048420865e-01 8.048420865e-01 -2.427144505e+00 -2.427144505e+00 2.046363891e+00 2.046363891e+00 2.10 -2.036870413e+00 -2.036870413e+00 4.226638101e-01 4.226638101e-01 -2.473853587e+00 -2.473853587e+00 1.612697578e+00 1.612697578e+00 2.12 -2.187437489e+00 -2.187437489e+00 6.274153436e-02 6.274153436e-02 -2.515992358e+00 -2.515992358e+00 1.203801730e+00 1.203801730e+00 2.14 -2.324418831e+00 -2.324418831e+00 -2.760740810e-01 -2.760740810e-01 -2.554349152e+00 -2.554349152e+00 8.178367455e-01 8.178367455e-01 2.16 -2.448434452e+00 -2.448434452e+00 -5.944437908e-01 -5.944437908e-01 -2.589441166e+00 -2.589441166e+00 4.532821026e-01 4.532821026e-01 2.18 -2.560104196e+00 -2.560104196e+00 -8.928836327e-01 -8.928836327e-01 -2.621655347e+00 -2.621655347e+00 1.092490602e-01 1.092490602e-01 2.20 -2.660555399e+00 -2.660555399e+00 -1.172060407e+00 -1.172060407e+00 -2.650959596e+00 -2.650959596e+00 -2.155127533e-01 -2.155127533e-01 2.22 -2.751629285e+00 -2.751629285e+00 -1.433419740e+00 -1.433419740e+00 -2.677183879e+00 -2.677183879e+00 -5.229606707e-01 -5.229606707e-01 2.24 -2.834834255e+00 -2.834834255e+00 -1.678147980e+00 -1.678147980e+00 -2.700172593e+00 -2.700172593e+00 -8.142047141e-01 -8.142047141e-01 2.26 -2.911029294e+00 -2.911029294e+00 -1.906843510e+00 -1.906843510e+00 -2.719767394e+00 -2.719767394e+00 -1.089754389e+00 -1.089754389e+00 2.28 -2.980994610e+00 -2.980994610e+00 -2.120194111e+00 -2.120194111e+00 -2.735881677e+00 -2.735881677e+00 -1.350099335e+00 -1.350099335e+00 2.30 -3.045274606e+00 -3.045274606e+00 -2.318761231e+00 -2.318761231e+00 -2.748509555e+00 -2.748509555e+00 -1.595842870e+00 -1.595842870e+00 2.32 -3.103574515e+00 -3.103574515e+00 -2.502026687e+00 -2.502026687e+00 -2.757658939e+00 -2.757658939e+00 -1.826631050e+00 -1.826631050e+00 2.34 -3.155386797e+00 -3.155386797e+00 -2.669068500e+00 -2.669068500e+00 -2.763221158e+00 -2.763221158e+00 -2.041761396e+00 -2.041761396e+00 2.36 -3.200138651e+00 -3.200138651e+00 -2.819225251e+00 -2.819225251e+00 -2.765314579e+00 -2.765314579e+00 -2.240512967e+00 -2.240512967e+00 2.38 -3.237545237e+00 -3.237545237e+00 -2.952553603e+00 -2.952553603e+00 -2.764180228e+00 -2.764180228e+00 -2.422731222e+00 -2.422731222e+00 2.40 -3.268059875e+00 -3.268059875e+00 -3.070150870e+00 -3.070150870e+00 -2.760057715e+00 -2.760057715e+00 -2.589300613e+00 -2.589300613e+00 2.42 -3.292192456e+00 -3.292192456e+00 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