# 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 = AuPt # 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 7.679219034e+06 7.679219034e+06 7.666116854e+06 7.666116854e+06 nan nan 0.70 nan nan nan nan 6.884310845e+06 6.884310845e+06 6.872507987e+06 6.872507987e+06 nan nan 0.72 nan nan nan nan 6.177015250e+06 6.177015250e+06 6.166397813e+06 6.166397813e+06 nan nan 0.74 nan nan nan nan 5.545795419e+06 5.545795419e+06 5.536230887e+06 5.536230887e+06 nan nan 0.76 nan nan nan nan 4.980873741e+06 4.980873741e+06 4.972234840e+06 4.972234840e+06 nan nan 0.78 7.816048675e+06 7.816048675e+06 nan nan 4.473919196e+06 4.473919196e+06 4.466108007e+06 4.466108007e+06 nan nan 0.80 7.102905096e+06 7.102905096e+06 nan nan 4.017847249e+06 4.017847249e+06 4.010765983e+06 4.010765983e+06 nan nan 0.82 6.458971105e+06 6.458971105e+06 nan nan 3.606547197e+06 3.606547197e+06 3.600127545e+06 3.600127545e+06 nan nan 0.84 5.876205837e+06 5.876205837e+06 nan nan 3.234779982e+06 3.234779982e+06 3.228959535e+06 3.228959535e+06 nan nan 0.86 5.347647893e+06 5.347647893e+06 7.496224387e+06 7.496224387e+06 2.898024426e+06 2.898024426e+06 2.892749420e+06 2.892749420e+06 nan nan 0.88 4.867251225e+06 4.867251225e+06 6.866710278e+06 6.866710278e+06 2.592351007e+06 2.592351007e+06 2.587591089e+06 2.587591089e+06 7.328146449e+06 7.328146449e+06 0.90 4.429749576e+06 4.429749576e+06 6.293028949e+06 6.293028949e+06 2.314372621e+06 2.314372621e+06 2.310076761e+06 2.310076761e+06 6.723605041e+06 6.723605041e+06 0.92 4.030565533e+06 4.030565533e+06 5.769250562e+06 5.769250562e+06 2.061125025e+06 2.061125025e+06 2.057241344e+06 2.057241344e+06 6.171577228e+06 6.171577228e+06 0.94 3.665691735e+06 3.665691735e+06 5.290140113e+06 5.290140113e+06 1.830001934e+06 1.830001934e+06 1.826481104e+06 1.826481104e+06 5.666558463e+06 5.666558463e+06 0.96 3.331607470e+06 3.331607470e+06 4.851135962e+06 4.851135962e+06 1.618726103e+06 1.618726103e+06 1.615516547e+06 1.615516547e+06 5.203742929e+06 5.203742929e+06 0.98 3.025217693e+06 3.025217693e+06 4.448190688e+06 4.448190688e+06 1.425261595e+06 1.425261595e+06 1.422340807e+06 1.422340807e+06 4.778890581e+06 4.778890581e+06 1.00 2.743795004e+06 2.743795004e+06 4.077762420e+06 4.077762420e+06 1.247837640e+06 1.247837640e+06 1.245184420e+06 1.245184420e+06 4.388271891e+06 4.388271891e+06 1.02 2.484922911e+06 2.484922911e+06 3.736718061e+06 3.736718061e+06 1.084885953e+06 1.084885953e+06 1.082482295e+06 1.082482295e+06 4.028596089e+06 4.028596089e+06 1.04 2.246470559e+06 2.246470559e+06 3.422293802e+06 3.422293802e+06 9.350290175e+05 9.350290175e+05 9.328493423e+05 9.328493423e+05 3.696933098e+06 3.696933098e+06 1.06 2.026529259e+06 2.026529259e+06 3.132000796e+06 3.132000796e+06 7.970279553e+05 7.970279553e+05 7.950560532e+05 7.950560532e+05 3.390679281e+06 3.390679281e+06 1.08 1.823383081e+06 1.823383081e+06 2.863646254e+06 2.863646254e+06 6.697883354e+05 6.697883354e+05 6.680070386e+05 6.680070386e+05 3.107504505e+06 3.107504505e+06 1.10 1.635520841e+06 1.635520841e+06 2.615233817e+06 2.615233817e+06 5.523264435e+05 5.523264435e+05 5.507194322e+05 5.507194322e+05 2.845334340e+06 2.845334340e+06 1.12 1.461582511e+06 1.461582511e+06 2.385005046e+06 2.385005046e+06 4.452090117e+05 4.452090117e+05 4.438701953e+05 4.438701953e+05 2.602308876e+06 2.602308876e+06 1.14 1.300344754e+06 1.300344754e+06 2.171388040e+06 2.171388040e+06 3.541630263e+05 3.541630263e+05 3.531147764e+05 3.531147764e+05 2.376769597e+06 2.376769597e+06 1.16 1.150726032e+06 1.150726032e+06 1.972951353e+06 1.972951353e+06 2.767054238e+05 2.767054238e+05 2.758803877e+05 2.758803877e+05 2.167221110e+06 2.167221110e+06 1.18 1.011748971e+06 1.011748971e+06 1.788420636e+06 1.788420636e+06 2.120162553e+05 2.120162553e+05 2.114060794e+05 2.114060794e+05 1.972327410e+06 1.972327410e+06 1.20 8.825348648e+05 8.825348648e+05 1.616655484e+06 1.616655484e+06 1.625439571e+05 1.625439571e+05 1.621037457e+05 1.621037457e+05 1.790879983e+06 1.790879983e+06 1.22 7.622845598e+05 7.622845598e+05 1.456614793e+06 1.456614793e+06 1.248564724e+05 1.248564724e+05 1.245359744e+05 1.245359744e+05 1.621785044e+06 1.621785044e+06 1.24 6.502732693e+05 6.502732693e+05 1.307361512e+06 1.307361512e+06 9.607999829e+04 9.607999829e+04 9.584364034e+04 9.584364034e+04 1.464050015e+06 1.464050015e+06 1.26 5.458383057e+05 5.458383057e+05 1.168046432e+06 1.168046432e+06 7.405962923e+04 7.405962923e+04 7.388341377e+04 7.388341377e+04 1.316777029e+06 1.316777029e+06 1.28 4.487375066e+05 4.487375066e+05 1.037895189e+06 1.037895189e+06 5.717465992e+04 5.717465992e+04 5.704233122e+04 5.704233122e+04 1.179146609e+06 1.179146609e+06 1.30 3.637581423e+05 3.637581423e+05 9.161932752e+05 9.161932752e+05 4.420243140e+04 4.420243140e+04 4.410260618e+04 4.410260618e+04 1.050417635e+06 1.050417635e+06 1.32 2.904474640e+05 2.904474640e+05 8.022990703e+05 8.022990703e+05 3.421787954e+04 3.421787954e+04 3.414264763e+04 3.414264763e+04 9.299163698e+05 9.299163698e+05 1.34 2.280763407e+05 2.280763407e+05 6.956181228e+05 6.956181228e+05 2.651823606e+04 2.651823606e+04 2.646290726e+04 2.646290726e+04 8.170273178e+05 8.170273178e+05 1.36 1.790448556e+05 1.790448556e+05 5.956265756e+05 5.956265756e+05 2.057230403e+04 2.057230403e+04 2.053238409e+04 2.053238409e+04 7.111885985e+05 7.111885985e+05 1.38 1.407155584e+05 1.407155584e+05 5.018353345e+05 5.018353345e+05 1.597460722e+04 1.597460722e+04 1.594627493e+04 1.594627493e+04 6.118831933e+05 6.118831933e+05 1.40 1.107071503e+05 1.107071503e+05 4.144860820e+05 4.144860820e+05 1.241498910e+04 1.241498910e+04 1.239523552e+04 1.239523552e+04 5.186468238e+05 5.186468238e+05 1.42 8.718260407e+04 8.718260407e+04 3.378216498e+05 3.378216498e+05 9.656082830e+03 9.656082830e+03 9.642435681e+03 9.642435681e+03 4.310538094e+05 4.310538094e+05 1.44 6.871809572e+04 6.871809572e+04 2.709776366e+05 2.709776366e+05 7.515520389e+03 7.515520389e+03 7.506202993e+03 7.506202993e+03 3.520143452e+05 3.520143452e+05 1.46 5.420831584e+04 5.420831584e+04 2.159595663e+05 2.159595663e+05 5.853127123e+03 5.853127123e+03 5.846889278e+03 5.846889278e+03 2.831845423e+05 2.831845423e+05 1.48 4.279324184e+04 4.279324184e+04 1.722769473e+05 1.722769473e+05 4.561060531e+03 4.561060531e+03 4.556849477e+03 4.556849477e+03 2.264204107e+05 2.264204107e+05 1.50 3.380417403e+04 3.380417403e+04 1.375491254e+05 1.375491254e+05 3.556061588e+03 3.556061588e+03 3.553143032e+03 3.553143032e+03 1.812044059e+05 1.812044059e+05 1.52 2.671812087e+04 2.671812087e+04 1.099075043e+05 1.099075043e+05 2.773787822e+03 2.773787822e+03 2.771713895e+03 2.771713895e+03 1.451423398e+05 1.451423398e+05 1.54 2.112613250e+04 2.112613250e+04 8.788400357e+04 8.788400357e+04 2.164552364e+03 2.164552364e+03 2.163019622e+03 2.163019622e+03 1.163462777e+05 1.163462777e+05 1.56 1.671026604e+04 1.671026604e+04 7.031933387e+04 7.031933387e+04 1.689791087e+03 1.689791087e+03 1.688607243e+03 1.688607243e+03 9.332822820e+04 9.332822820e+04 1.58 1.322093452e+04 1.322093452e+04 5.629708200e+04 5.629708200e+04 1.319606048e+03 1.319606048e+03 1.318680206e+03 1.318680206e+03 7.491105472e+04 7.491105472e+04 1.60 1.046214845e+04 1.046214845e+04 4.509281181e+04 4.509281181e+04 1.030852689e+03 1.030852689e+03 1.030122144e+03 1.030122144e+03 6.016130338e+04 6.016130338e+04 1.62 8.280050309e+03 8.280050309e+03 3.613276229e+04 3.613276229e+04 8.055278609e+02 8.055278609e+02 8.049531245e+02 8.049531245e+02 4.833833938e+04 4.833833938e+04 1.64 6.553430765e+03 6.553430765e+03 2.896259894e+04 2.896259894e+04 6.296684595e+02 6.296684595e+02 6.292174550e+02 6.292174550e+02 3.885440271e+04 3.885440271e+04 1.66 5.186614873e+03 5.186614873e+03 2.322066190e+04 2.322066190e+04 4.923917502e+02 4.923917502e+02 4.920368995e+02 4.920368995e+02 3.124158579e+04 3.124158579e+04 1.68 4.104407654e+03 4.104407654e+03 1.861953104e+04 1.861953104e+04 3.852036424e+02 3.852036424e+02 3.849225515e+02 3.849225515e+02 2.512687641e+04 2.512687641e+04 1.70 3.247456966e+03 3.247456966e+03 1.493110363e+04 1.493110363e+04 3.014977483e+02 3.014977483e+02 3.012738538e+02 3.012738538e+02 2.021283275e+04 2.021283275e+04 1.72 2.568793217e+03 2.568793217e+03 1.197344752e+04 1.197344752e+04 2.361207326e+02 2.361207326e+02 2.359407488e+02 2.359407488e+02 1.626185185e+04 1.626185185e+04 1.74 2.031287537e+03 2.031287537e+03 9.601138742e+03 9.601138742e+03 1.850451464e+02 1.850451464e+02 1.848975644e+02 1.848975644e+02 1.308397676e+04 1.308397676e+04 1.76 1.605631786e+03 1.605631786e+03 7.697882627e+03 7.697882627e+03 1.451254089e+02 1.451254089e+02 1.450024255e+02 1.450024255e+02 1.052702006e+04 1.052702006e+04 1.78 1.268617454e+03 1.268617454e+03 6.170770919e+03 6.170770919e+03 1.139129190e+02 1.139129190e+02 1.138087856e+02 1.138087856e+02 8.469002716e+03 8.469002716e+03 1.80 1.001816303e+03 1.001816303e+03 4.945405389e+03 4.945405389e+03 8.949492412e+01 8.949492412e+01 8.940538562e+01 8.940538562e+01 6.812330997e+03 6.812330997e+03 1.82 7.906204415e+02 7.906204415e+02 3.962108925e+03 3.962108925e+03 7.037589516e+01 7.037589516e+01 7.029572558e+01 7.029572558e+01 5.478602633e+03 5.478602633e+03 1.84 6.234861129e+02 6.234861129e+02 3.173030478e+03 3.173030478e+03 5.538803715e+01 5.538803715e+01 5.531342017e+01 5.531342017e+01 4.404704391e+03 4.404704391e+03 1.86 4.912891735e+02 4.912891735e+02 2.539911320e+03 2.539911320e+03 4.362269385e+01 4.362269385e+01 4.355169484e+01 4.355169484e+01 3.540005948e+03 3.540005948e+03 1.88 3.867850202e+02 3.867850202e+02 2.032038885e+03 2.032038885e+03 3.437052703e+01 3.437052703e+01 3.430231510e+01 3.430231510e+01 2.843827197e+03 2.843827197e+03 1.90 3.042121885e+02 3.042121885e+02 1.624704505e+03 1.624704505e+03 2.707772546e+01 2.707772546e+01 2.701224918e+01 2.701224918e+01 2.283409150e+03 2.283409150e+03 1.92 2.390063747e+02 2.390063747e+02 1.298102087e+03 1.298102087e+03 2.131289354e+01 2.131289354e+01 2.125036517e+01 2.125036517e+01 1.832386983e+03 1.832386983e+03 1.94 1.875481383e+02 1.875481383e+02 1.036326537e+03 1.036326537e+03 1.673988334e+01 1.673988334e+01 1.668057082e+01 1.668057082e+01 1.469513447e+03 1.469513447e+03 1.96 1.469667330e+02 1.469667330e+02 8.266132666e+02 8.266132666e+02 1.309725107e+01 1.309725107e+01 1.304134348e+01 1.304134348e+01 1.177651692e+03 1.177651692e+03 1.98 1.149846734e+02 1.149846734e+02 6.587037080e+02 6.587037080e+02 1.018156881e+01 1.018156881e+01 1.012915158e+01 1.012915158e+01 9.430045105e+02 9.430045105e+02 2.00 8.979501999e+01 8.979501999e+01 5.243443628e+02 5.243443628e+02 7.834492075e+00 7.834492075e+00 7.785577508e+00 7.785577508e+00 7.544409715e+02 7.544409715e+02 2.02 6.996336420e+01 6.996336420e+01 4.168823846e+02 4.168823846e+02 5.932523819e+00 5.932523819e+00 5.887216045e+00 5.887216045e+00 6.029852453e+02 6.029852453e+02 2.04 5.435720140e+01 5.435720140e+01 3.309955993e+02 3.309955993e+02 4.380636604e+00 4.380636604e+00 4.338907302e+00 4.338907302e+00 4.814046664e+02 4.814046664e+02 2.06 4.208048565e+01 4.208048565e+01 2.624083182e+02 2.624083182e+02 3.105125185e+00 3.105125185e+00 3.066821279e+00 3.066821279e+00 3.838725424e+02 3.838725424e+02 2.08 3.242440310e+01 3.242440310e+01 2.076827622e+02 2.076827622e+02 2.048740366e+00 2.048740366e+00 2.013644568e+00 2.013644568e+00 3.056840147e+02 3.056840147e+02 2.10 2.482884007e+01 2.482884007e+01 1.640558349e+02 1.640558349e+02 1.167034933e+00 1.167034933e+00 1.134901548e+00 1.134901548e+00 2.430410444e+02 2.430410444e+02 2.12 1.885169942e+01 1.885169942e+01 1.293053459e+02 1.293053459e+02 4.255042105e-01 4.255042105e-01 3.960796371e-01 3.960796371e-01 1.928890765e+02 1.928890765e+02 2.14 1.414447382e+01 1.414447382e+01 1.016501507e+02 1.016501507e+02 -2.026485836e-01 -2.026485836e-01 -2.296173436e-01 -2.296173436e-01 1.527728224e+02 1.527728224e+02 2.16 1.043280718e+01 1.043280718e+01 7.966143340e+01 7.966143340e+01 -7.382607956e-01 -7.382607956e-01 -7.630017802e-01 -7.630017802e-01 1.207144329e+02 1.207144329e+02 2.18 7.501032979e+00 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