# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Daw-M-S-Chandross-M--Cu-Ag-Au-Ni-Pd-Pt # implementation = 2023--Daw-M-S--Cu-Ag-Au-Ni-Pd-Pt--LAMMPS--ipr1 # composition = CuPt # 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 2026-08-31 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan 5.594765311e+06 5.594765311e+06 5.584826608e+06 5.584826608e+06 nan nan 0.70 nan nan nan nan 4.992940426e+06 4.992940426e+06 4.984004203e+06 4.984004203e+06 nan nan 0.72 nan nan nan nan 4.457665773e+06 4.457665773e+06 4.449613741e+06 4.449613741e+06 nan nan 0.74 nan nan nan nan 3.980141906e+06 3.980141906e+06 3.972860917e+06 3.972860917e+06 nan nan 0.76 nan nan nan nan 3.552944089e+06 3.552944089e+06 3.546338662e+06 3.546338662e+06 nan nan 0.78 5.699270511e+06 5.699270511e+06 nan nan 3.169718306e+06 3.169718306e+06 3.163747397e+06 3.163747397e+06 nan nan 0.80 5.159306194e+06 5.159306194e+06 nan nan 2.825086885e+06 2.825086885e+06 2.819699031e+06 2.819699031e+06 nan nan 0.82 4.671908017e+06 4.671908017e+06 nan nan 2.514432017e+06 2.514432017e+06 2.509586765e+06 2.509586765e+06 nan nan 0.84 4.230954489e+06 4.230954489e+06 nan nan 2.233801575e+06 2.233801575e+06 2.229422515e+06 2.229422515e+06 nan nan 0.86 3.831153788e+06 3.831153788e+06 5.459920340e+06 5.459920340e+06 1.979757400e+06 1.979757400e+06 1.975771693e+06 1.975771693e+06 nan nan 0.88 3.467886249e+06 3.467886249e+06 4.983364238e+06 4.983364238e+06 1.749282643e+06 1.749282643e+06 1.745669231e+06 1.745669231e+06 5.336421245e+06 5.336421245e+06 0.90 3.137168754e+06 3.137168754e+06 4.549160080e+06 4.549160080e+06 1.539788307e+06 1.539788307e+06 1.536519388e+06 1.536519388e+06 4.878750187e+06 4.878750187e+06 0.92 2.835565273e+06 2.835565273e+06 4.152845291e+06 4.152845291e+06 1.349043235e+06 1.349043235e+06 1.346060967e+06 1.346060967e+06 4.460950296e+06 4.460950296e+06 0.94 2.560011047e+06 2.560011047e+06 3.790456346e+06 3.790456346e+06 1.175054609e+06 1.175054609e+06 1.172330036e+06 1.172330036e+06 4.078850431e+06 4.078850431e+06 0.96 2.307804604e+06 2.307804604e+06 3.458517137e+06 3.458517137e+06 1.016090332e+06 1.016090332e+06 1.013609892e+06 1.013609892e+06 3.728784138e+06 3.728784138e+06 0.98 2.076616670e+06 2.076616670e+06 3.153928027e+06 3.153928027e+06 8.706118632e+05 8.706118632e+05 8.683729661e+05 8.683729661e+05 3.407541043e+06 3.407541043e+06 1.00 1.864360178e+06 1.864360178e+06 2.874033758e+06 2.874033758e+06 7.372864735e+05 7.372864735e+05 7.352618658e+05 7.352618658e+05 3.112283965e+06 3.112283965e+06 1.02 1.669180428e+06 1.669180428e+06 2.616435543e+06 2.616435543e+06 6.149229423e+05 6.149229423e+05 6.130873981e+05 6.130873981e+05 2.840487930e+06 2.840487930e+06 1.04 1.489454796e+06 1.489454796e+06 2.379015837e+06 2.379015837e+06 5.024845145e+05 5.024845145e+05 5.008517272e+05 5.008517272e+05 2.589923510e+06 2.589923510e+06 1.06 1.323764655e+06 1.323764655e+06 2.159892553e+06 2.159892553e+06 4.055359663e+05 4.055359663e+05 4.043108219e+05 4.043108219e+05 2.358625439e+06 2.358625439e+06 1.08 1.170826244e+06 1.170826244e+06 1.957382551e+06 1.957382551e+06 3.253459004e+05 3.253459004e+05 3.244228450e+05 3.244228450e+05 2.144838570e+06 2.144838570e+06 1.10 1.029477366e+06 1.029477366e+06 1.770007686e+06 1.770007686e+06 2.579334172e+05 2.579334172e+05 2.572249803e+05 2.572249803e+05 1.946988484e+06 1.946988484e+06 1.12 8.986740574e+05 8.986740574e+05 1.596446389e+06 1.596446389e+06 2.003917979e+05 2.003917979e+05 1.998394947e+05 1.998394947e+05 1.763659042e+06 1.763659042e+06 1.14 7.774985996e+05 7.774985996e+05 1.435494919e+06 1.435494919e+06 1.526826501e+05 1.526826501e+05 1.522762756e+05 1.522762756e+05 1.593584801e+06 1.593584801e+06 1.16 6.651315100e+05 6.651315100e+05 1.286047634e+06 1.286047634e+06 1.165189339e+05 1.165189339e+05 1.162241307e+05 1.162241307e+05 1.435641670e+06 1.435641670e+06 1.18 5.608259493e+05 5.608259493e+05 1.147128343e+06 1.147128343e+06 8.911236004e+04 8.911236004e+04 8.890328941e+04 8.890328941e+04 1.288808525e+06 1.288808525e+06 1.20 4.641031763e+05 4.641031763e+05 1.017879769e+06 1.017879769e+06 6.828888186e+04 6.828888186e+04 6.814299143e+04 6.814299143e+04 1.152156433e+06 1.152156433e+06 1.22 3.802114961e+05 3.802114961e+05 8.975153041e+05 8.975153041e+05 5.243062641e+04 5.243062641e+04 5.232914759e+04 5.232914759e+04 1.024846843e+06 1.024846843e+06 1.24 3.091885462e+05 3.091885462e+05 7.852982694e+05 7.852982694e+05 4.032479939e+04 4.032479939e+04 4.025492526e+04 4.025492526e+04 9.061344935e+05 9.061344935e+05 1.26 2.483182635e+05 2.483182635e+05 6.805871803e+05 6.805871803e+05 3.106340717e+04 3.106340717e+04 3.101629070e+04 3.101629070e+04 7.953403361e+05 7.953403361e+05 1.28 1.955622349e+05 1.955622349e+05 5.827982398e+05 5.827982398e+05 2.396366341e+04 2.396366341e+04 2.393310342e+04 2.393310342e+04 6.918389631e+05 6.918389631e+05 1.30 1.525356515e+05 1.525356515e+05 4.914097866e+05 4.914097866e+05 1.851159663e+04 1.851159663e+04 1.849220718e+04 1.849220718e+04 5.950752818e+05 5.950752818e+05 1.32 1.191498068e+05 1.191498068e+05 4.073323377e+05 4.073323377e+05 1.431803455e+04 1.431803455e+04 1.430547071e+04 1.430547071e+04 5.045449055e+05 5.045449055e+05 1.34 9.319534561e+04 9.319534561e+04 3.350572720e+05 3.350572720e+05 1.108699392e+04 1.108699392e+04 1.107876349e+04 1.107876349e+04 4.198663033e+05 4.198663033e+05 1.36 7.297727034e+04 7.297727034e+04 2.728411899e+05 2.728411899e+05 8.594001284e+03 8.594001284e+03 8.588494710e+03 8.588494710e+03 3.450262387e+05 3.450262387e+05 1.38 5.720422085e+04 5.720422085e+04 2.187422832e+05 2.187422832e+05 6.667674568e+03 6.667674568e+03 6.663854204e+03 6.663854204e+03 2.806832933e+05 2.806832933e+05 1.40 4.488216902e+04 4.488216902e+04 1.732114039e+05 1.732114039e+05 5.176974741e+03 5.176974741e+03 5.174385606e+03 5.174385606e+03 2.248360045e+05 2.248360045e+05 1.42 3.524375217e+04 3.524375217e+04 1.372856372e+05 1.372856372e+05 4.022242341e+03 4.022242341e+03 4.020475142e+03 4.020475142e+03 1.784934733e+05 1.784934733e+05 1.44 2.769621080e+04 2.769621080e+04 1.089226129e+05 1.089226129e+05 3.126943018e+03 3.126943018e+03 3.125717323e+03 3.125717323e+03 1.418474603e+05 1.418474603e+05 1.46 2.177934332e+04 2.177934332e+04 8.649660526e+04 8.649660526e+04 2.432168104e+03 2.432168104e+03 2.431346130e+03 2.431346130e+03 1.128305094e+05 1.128305094e+05 1.48 1.713595439e+04 1.713595439e+04 6.873959461e+04 6.873959461e+04 1.892571034e+03 1.892571034e+03 1.892063674e+03 1.892063674e+03 8.982402648e+04 8.982402648e+04 1.50 1.348897882e+04 1.348897882e+04 5.466348749e+04 5.466348749e+04 1.473208716e+03 1.473208716e+03 1.472932599e+03 1.472932599e+03 7.156155423e+04 7.156155423e+04 1.52 1.062208375e+04 1.062208375e+04 4.349489530e+04 4.349489530e+04 1.147119594e+03 1.147119594e+03 1.147008462e+03 1.147008462e+03 5.704904544e+04 5.704904544e+04 1.54 8.366605941e+03 8.366605941e+03 3.462562630e+04 3.462562630e+04 8.934267085e+02 8.934267085e+02 8.934326592e+02 8.934326592e+02 4.550507676e+04 4.550507676e+04 1.56 6.591239075e+03 6.591239075e+03 2.757635602e+04 2.757635602e+04 6.959406304e+02 6.959406304e+02 6.960453586e+02 6.960453586e+02 3.631411447e+04 3.631411447e+04 1.58 5.193135604e+03 5.193135604e+03 2.196967743e+04 2.196967743e+04 5.421708454e+02 5.421708454e+02 5.423548246e+02 5.423548246e+02 2.899090323e+04 2.899090323e+04 1.60 4.091363988e+03 4.091363988e+03 1.750717894e+04 1.750717894e+04 4.224052312e+02 4.224052312e+02 4.226459249e+02 4.226459249e+02 2.315207007e+04 2.315207007e+04 1.62 3.222804065e+03 3.222804065e+03 1.395301917e+04 1.395301917e+04 3.290923956e+02 3.290923956e+02 3.293461472e+02 3.293461472e+02 1.849368459e+04 1.849368459e+04 1.64 2.537988980e+03 2.537988980e+03 1.112116962e+04 1.112116962e+04 2.563849532e+02 2.563849532e+02 2.566209991e+02 2.566209991e+02 1.477444532e+04 1.477444532e+04 1.66 1.997938931e+03 1.997938931e+03 8.864086411e+03 8.864086411e+03 1.997296312e+02 1.997296312e+02 1.999312044e+02 1.999312044e+02 1.180369473e+04 1.180369473e+04 1.68 1.572017065e+03 1.572017065e+03 7.064375725e+03 7.064375725e+03 1.555766883e+02 1.555766883e+02 1.557355401e+02 1.557355401e+02 9.429960956e+03 9.429960956e+03 1.70 1.236126433e+03 1.236126433e+03 5.628923306e+03 5.628923306e+03 1.211623846e+02 1.211623846e+02 1.212781064e+02 1.212781064e+02 7.532731129e+03 7.532731129e+03 1.72 9.713076077e+02 9.713076077e+02 4.483919823e+03 4.483919823e+03 9.433478185e+01 9.433478185e+01 9.441060533e+01 9.441060533e+01 6.016046778e+03 6.016046778e+03 1.74 7.625853851e+02 7.625853851e+02 3.570588754e+03 3.570588754e+03 7.341594451e+01 7.341594451e+01 7.345639190e+01 7.345639190e+01 4.803353726e+03 4.803353726e+03 1.76 5.981477244e+02 5.981477244e+02 2.842097157e+03 2.842097157e+03 5.709769796e+01 5.709769796e+01 5.710787934e+01 5.710787934e+01 3.833669841e+03 3.833669841e+03 1.78 4.686458825e+02 4.686458825e+02 2.260992868e+03 2.260992868e+03 4.435446031e+01 4.435446031e+01 4.434121288e+01 4.434121288e+01 3.058290948e+03 3.058290948e+03 1.80 3.667015751e+02 3.667015751e+02 1.797452098e+03 1.797452098e+03 3.439034715e+01 3.439034715e+01 3.436145251e+01 3.436145251e+01 2.438383094e+03 2.438383094e+03 1.82 2.864977391e+02 2.864977391e+02 1.427783265e+03 1.427783265e+03 2.659163298e+01 2.659163298e+01 2.655316734e+01 2.655316734e+01 1.942882050e+03 1.942882050e+03 1.84 2.234343622e+02 2.234343622e+02 1.133055548e+03 1.133055548e+03 2.047932284e+01 2.047932284e+01 2.043608106e+01 2.043608106e+01 1.546907552e+03 1.546907552e+03 1.86 1.738927517e+02 1.738927517e+02 8.982007770e+02 8.982007770e+02 1.568115475e+01 1.568115475e+01 1.563630202e+01 1.563630202e+01 1.230544914e+03 1.230544914e+03 1.88 1.350106686e+02 1.350106686e+02 7.111696520e+02 7.111696520e+02 1.190674835e+01 1.190674835e+01 1.186222356e+01 1.186222356e+01 9.778495931e+02 9.778495931e+02 1.90 1.045248310e+02 1.045248310e+02 5.623254029e+02 5.623254029e+02 8.929785585e+00 8.929785585e+00 8.886619047e+00 8.886619047e+00 7.761190385e+02 7.761190385e+02 1.92 8.064643268e+01 8.064643268e+01 4.439602063e+02 4.439602063e+02 6.574060035e+00 6.574060035e+00 6.532888346e+00 6.532888346e+00 6.151785264e+02 6.151785264e+02 1.94 6.196224873e+01 6.196224873e+01 3.498969340e+02 3.498969340e+02 4.702564189e+00 4.702564189e+00 4.663750152e+00 4.663750152e+00 4.868683846e+02 4.868683846e+02 1.96 4.735737117e+01 4.735737117e+01 2.751830311e+02 2.751830311e+02 3.208867298e+00 3.208867298e+00 3.172577933e+00 3.172577933e+00 3.846642199e+02 3.846642199e+02 1.98 3.595256617e+01 3.595256617e+01 2.159002448e+02 2.159002448e+02 2.010367284e+00 2.010367284e+00 1.976638538e+00 1.976638538e+00 3.033336400e+02 3.033336400e+02 2.00 2.705499126e+01 2.705499126e+01 1.689118750e+02 1.689118750e+02 1.043082451e+00 1.043082451e+00 1.011854314e+00 1.011854314e+00 2.386770030e+02 2.386770030e+02 2.02 2.011926421e+01 2.011926421e+01 1.317132703e+02 1.317132703e+02 2.574838524e-01 2.574838524e-01 2.286255213e-01 2.286255213e-01 1.873278875e+02 1.873278875e+02 2.04 1.471630585e+01 1.471630585e+01 1.023063436e+02 1.023063436e+02 -3.847726941e-01 -3.847726941e-01 -4.114272067e-01 -4.114272067e-01 1.465898446e+02 1.465898446e+02 2.06 1.050698470e+01 1.050698470e+01 7.909355560e+01 7.909355560e+01 -9.133302117e-01 -9.133302117e-01 -9.379621504e-01 -9.379621504e-01 1.143128327e+02 1.143128327e+02 2.08 7.228690472e+00 7.228690472e+00 6.079864795e+01 6.079864795e+01 -1.351095740e+00 -1.351095740e+00 -1.373896048e+00 -1.373896048e+00 8.877509820e+01 8.877509820e+01 2.10 4.676324913e+00 4.676324913e+00 4.640292573e+01 4.640292573e+01 -1.715773039e+00 -1.715773039e+00 -1.736936678e+00 -1.736936678e+00 6.859722395e+01 6.859722395e+01 2.12 2.689194340e+00 2.689194340e+00 3.509355466e+01 3.509355466e+01 -2.021055891e+00 -2.021055891e+00 -2.040778094e+00 -2.040778094e+00 5.267912241e+01 5.267912241e+01 2.14 1.141633138e+00 1.141633138e+00 2.622392976e+01 2.622392976e+01 -2.277555322e+00 -2.277555322e+00 -2.296025021e+00 -2.296025021e+00 4.014178080e+01 4.014178080e+01 2.16 -6.443343785e-02 -6.443343785e-02 1.927962805e+01 1.927962805e+01 -2.493512050e+00 -2.493512050e+00 -2.510862819e+00 -2.510862819e+00 3.028289060e+01 3.028289060e+01 2.18 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