# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Oliveira-D-S-Cotta-M-A--Ga-As-Au # implementation = 2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1 # composition = AuGa # 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 2025-07-01 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 nan nan nan nan 0.82 nan nan nan nan -9.162248257e+08 -9.162248257e+08 nan nan 0.84 nan nan nan nan -7.766305220e+08 -7.766305220e+08 nan nan 0.86 nan nan nan nan -6.642492713e+08 -6.642492713e+08 nan nan 0.88 nan nan nan nan -5.656326267e+08 -5.656326267e+08 nan nan 0.90 nan nan nan nan -4.842421498e+08 -4.842421498e+08 nan nan 0.92 -7.183616668e+08 -7.183616668e+08 nan nan -4.157305930e+08 -4.157305930e+08 nan nan 0.94 -6.362987942e+08 -6.362987942e+08 nan nan -3.529127467e+08 -3.529127467e+08 nan nan 0.96 -5.599278926e+08 -5.599278926e+08 nan nan -2.992830317e+08 -2.992830317e+08 nan nan 0.98 -4.988015878e+08 -4.988015878e+08 nan nan -2.594632836e+08 -2.594632836e+08 nan nan 1.00 -4.467346100e+08 -4.467346100e+08 nan nan -2.259265471e+08 -2.259265471e+08 nan nan 1.02 -3.985682152e+08 -3.985682152e+08 nan nan -2.021858910e+08 -2.021858910e+08 nan nan 1.04 -3.455554370e+08 -3.455554370e+08 -4.142410542e+08 -4.142410542e+08 -1.797931537e+08 -1.797931537e+08 -3.341236557e+08 -3.341236557e+08 1.06 -3.019893715e+08 -3.019893715e+08 -3.741540977e+08 -3.741540977e+08 -1.635118224e+08 -1.635118224e+08 -2.606276480e+08 -2.606276480e+08 1.08 -2.572372718e+08 -2.572372718e+08 -3.323445983e+08 -3.323445983e+08 -1.466687017e+08 -1.466687017e+08 -2.046389078e+08 -2.046389078e+08 1.10 -2.178668794e+08 -2.178668794e+08 -3.015056066e+08 -3.015056066e+08 -1.332979229e+08 -1.332979229e+08 -1.592406321e+08 -1.592406321e+08 1.12 -1.897509628e+08 -1.897509628e+08 -2.682161466e+08 -2.682161466e+08 -1.195211672e+08 -1.195211672e+08 -1.253705342e+08 -1.253705342e+08 1.14 -1.595185032e+08 -1.595185032e+08 -2.363559056e+08 -2.363559056e+08 -1.063260062e+08 -1.063260062e+08 -9.766091566e+07 -9.766091566e+07 1.16 -1.353631994e+08 -1.353631994e+08 -2.108510985e+08 -2.108510985e+08 -9.517414406e+07 -9.517414406e+07 -7.628846528e+07 -7.628846528e+07 1.18 -1.119467348e+08 -1.119467348e+08 -1.772852569e+08 -1.772852569e+08 -8.170408710e+07 -8.170408710e+07 -5.836613044e+07 -5.836613044e+07 1.20 -9.239117819e+07 -9.239117838e+07 -1.456802663e+08 -1.456806771e+08 -6.887964187e+07 -6.887961642e+07 -4.414452489e+07 -4.414442889e+07 1.22 -7.437329184e+07 -7.437329184e+07 -1.163334973e+08 -1.163334973e+08 -5.672058454e+07 -5.672058454e+07 -3.263158849e+07 -3.263158849e+07 1.24 -5.829557496e+07 -5.829557496e+07 -8.803223711e+07 -8.803223711e+07 -4.514153524e+07 -4.514153524e+07 -2.287958103e+07 -2.287958103e+07 1.26 -4.449864345e+07 -4.449864345e+07 -6.398698433e+07 -6.398698433e+07 -3.509139697e+07 -3.509139697e+07 -1.493000948e+07 -1.493000948e+07 1.28 -3.287964797e+07 -3.287964797e+07 -4.525624168e+07 -4.525624168e+07 -2.695003384e+07 -2.695003384e+07 -8.998419143e+06 -8.998419143e+06 1.30 -2.326947286e+07 -2.326947286e+07 -2.994792556e+07 -2.994792556e+07 -2.006529363e+07 -2.006529363e+07 -4.726866139e+06 -4.726866139e+06 1.32 -1.640504496e+07 -1.640504496e+07 -1.862242096e+07 -1.862242096e+07 -1.460060427e+07 -1.460060427e+07 -2.148469615e+06 -2.148469615e+06 1.34 -1.040308434e+07 -1.040308434e+07 -1.066624813e+07 -1.066624813e+07 -1.032915917e+07 -1.032915917e+07 -7.462637793e+05 -7.462637793e+05 1.36 -6.068403050e+06 -6.068403050e+06 -6.051174090e+06 -6.051174090e+06 -7.407921303e+06 -7.407921303e+06 -1.505295620e+05 -1.505295620e+05 1.38 -3.276209916e+06 -3.276209916e+06 -2.697987855e+06 -2.697987855e+06 -4.888201242e+06 -4.888201242e+06 -3.441053502e+03 -3.441053502e+03 1.40 -1.430763399e+06 -1.430763399e+06 -9.216735802e+05 -9.216735802e+05 -3.057589045e+06 -3.057589045e+06 1.594717220e+02 1.594717220e+02 1.42 -4.636937832e+05 -4.636937832e+05 -1.791862183e+05 -1.791862183e+05 -1.774656367e+06 -1.774656367e+06 1.467609973e+02 1.467609973e+02 1.44 -7.956538046e+04 -7.956538046e+04 -4.362960972e+03 -4.362960972e+03 -9.282486710e+05 -9.282486710e+05 1.346545320e+02 1.346545320e+02 1.46 -2.687858375e+03 -2.687858375e+03 9.180736839e+01 9.180736839e+01 -4.537116252e+05 -4.537116252e+05 1.234464093e+02 1.234464093e+02 1.48 4.773421713e+01 4.773421713e+01 8.393192841e+01 8.393192841e+01 -1.662035329e+05 -1.662035329e+05 1.127205485e+02 1.127205485e+02 1.50 4.312269820e+01 4.312269820e+01 7.670557428e+01 7.670557428e+01 -3.996014700e+04 -3.996014700e+04 1.029954528e+02 1.029954528e+02 1.52 3.895364823e+01 3.895364823e+01 6.985766578e+01 6.985766578e+01 -3.060550829e+03 -3.060550829e+03 9.391529140e+01 9.391529140e+01 1.54 3.512023944e+01 3.512023944e+01 6.343636745e+01 6.343636745e+01 2.013362666e+01 2.013362666e+01 8.508244504e+01 8.508244504e+01 1.56 3.151968064e+01 3.151968064e+01 5.743097891e+01 5.743097891e+01 1.789575868e+01 1.789575868e+01 7.679265089e+01 7.679265089e+01 1.58 2.817112040e+01 2.817112040e+01 5.189745561e+01 5.189745561e+01 1.606248369e+01 1.606248369e+01 6.904706822e+01 6.904706822e+01 1.60 2.504916574e+01 2.504916574e+01 4.673484856e+01 4.673484856e+01 1.441793519e+01 1.441793519e+01 6.137389035e+01 6.137389035e+01 1.62 2.230419811e+01 2.230419811e+01 4.185008173e+01 4.185008173e+01 1.286051291e+01 1.286051291e+01 5.542979357e+01 5.542979357e+01 1.64 1.961472029e+01 1.961472029e+01 3.730066952e+01 3.730066952e+01 1.141029399e+01 1.141029399e+01 4.929888303e+01 4.929888303e+01 1.66 1.712934012e+01 1.712934012e+01 3.315316329e+01 3.315316329e+01 1.013659707e+01 1.013659707e+01 4.375797540e+01 4.375797540e+01 1.68 1.491436994e+01 1.491436994e+01 2.923660778e+01 2.923660778e+01 8.856157472e+00 8.856157472e+00 3.857221217e+01 3.857221217e+01 1.70 1.280820773e+01 1.280820773e+01 2.561498273e+01 2.561498273e+01 7.651989033e+00 7.651989033e+00 3.406327340e+01 3.406327340e+01 1.72 1.087582655e+01 1.087582655e+01 2.227201832e+01 2.227201832e+01 6.534037169e+00 6.534037169e+00 2.984272230e+01 2.984272230e+01 1.74 9.132598554e+00 9.132598554e+00 1.929155352e+01 1.929155352e+01 5.498210737e+00 5.498210737e+00 2.593629278e+01 2.593629278e+01 1.76 7.516756637e+00 7.516756637e+00 1.661746168e+01 1.661746168e+01 4.616742065e+00 4.616742065e+00 2.249189256e+01 2.249189256e+01 1.78 6.045775607e+00 6.045775607e+00 1.403446371e+01 1.403446371e+01 3.734548600e+00 3.734548600e+00 1.941960804e+01 1.941960804e+01 1.80 4.709582322e+00 4.709582322e+00 1.168318785e+01 1.168318785e+01 2.925040593e+00 2.925040593e+00 1.664609421e+01 1.664609421e+01 1.82 3.574469132e+00 3.574469132e+00 9.550432710e+00 9.550432710e+00 2.184713486e+00 2.184713486e+00 1.409377274e+01 1.409377274e+01 1.84 2.479274305e+00 2.479274305e+00 7.662472677e+00 7.662472677e+00 1.549790253e+00 1.549790253e+00 1.181080872e+01 1.181080872e+01 1.86 1.490792494e+00 1.490792494e+00 5.926898277e+00 5.926898277e+00 9.385023410e-01 9.385023410e-01 9.739425967e+00 9.739425967e+00 1.88 5.994699157e-01 5.994699157e-01 4.370167306e+00 4.370167306e+00 3.882651324e-01 3.882651324e-01 7.842056933e+00 7.842056933e+00 1.90 -1.224161507e-01 -1.224161507e-01 2.977316938e+00 2.977316938e+00 -1.044375988e-01 -1.044375988e-01 6.130836737e+00 6.130836737e+00 1.92 -8.367192303e-01 -8.367192303e-01 1.733568224e+00 1.733568224e+00 -5.427038340e-01 -5.427038340e-01 4.591240968e+00 4.591240968e+00 1.94 -1.466646800e+00 -1.466646800e+00 6.248723710e-01 6.248723710e-01 -9.296219814e-01 -9.296219814e-01 3.257177677e+00 3.257177677e+00 1.96 -2.017178348e+00 -2.017178348e+00 -3.585279068e-01 -3.585279068e-01 -1.268280572e+00 -1.268280572e+00 2.058989918e+00 2.058989918e+00 1.98 -2.493474547e+00 -2.493474547e+00 -1.224899443e+00 -1.224899443e+00 -1.561779461e+00 -1.561779461e+00 9.667900627e-01 9.667900627e-01 2.00 -2.825285517e+00 -2.825285517e+00 -1.931132247e+00 -1.931132247e+00 -1.781619124e+00 -1.781619124e+00 1.969296115e-02 1.969296115e-02 2.02 -3.148931553e+00 -3.148931553e+00 -2.539280774e+00 -2.539280774e+00 -1.976957922e+00 -1.976957922e+00 -8.087903227e-01 -8.087903227e-01 2.04 -3.432881704e+00 -3.432881704e+00 -3.104914715e+00 -3.104914715e+00 -2.156852146e+00 -2.156852146e+00 -1.539201260e+00 -1.539201260e+00 2.06 -3.663312417e+00 -3.663312417e+00 -3.586704666e+00 -3.586704666e+00 -2.306617985e+00 -2.306617985e+00 -2.155196797e+00 -2.155196797e+00 2.08 -3.846093159e+00 -3.846093159e+00 -3.992625785e+00 -3.992625785e+00 -2.430058637e+00 -2.430058637e+00 -2.657038921e+00 -2.657038921e+00 2.10 -3.987093399e+00 -3.987093399e+00 -4.330312915e+00 -4.330312915e+00 -2.530814386e+00 -2.530814386e+00 -3.107336049e+00 -3.107336049e+00 2.12 -4.092162449e+00 -4.092162449e+00 -4.607387978e+00 -4.607387978e+00 -2.612519548e+00 -2.612519548e+00 -3.483197478e+00 -3.483197478e+00 2.14 -4.126037563e+00 -4.126037563e+00 -4.749575381e+00 -4.749575381e+00 -2.596910925e+00 -2.596910925e+00 -3.795526229e+00 -3.795526229e+00 2.16 -4.172727692e+00 -4.172727692e+00 -4.921046849e+00 -4.921046849e+00 -2.644172633e+00 -2.644172633e+00 -4.055219461e+00 -4.055219461e+00 2.18 -4.197647824e+00 -4.197647824e+00 -5.049008220e+00 -5.049008220e+00 -2.677367119e+00 -2.677367119e+00 -4.271325251e+00 -4.271325251e+00 2.20 -4.205643332e+00 -4.205643332e+00 -5.141137206e+00 -5.141137206e+00 -2.699346016e+00 -2.699346016e+00 -4.381441966e+00 -4.381441966e+00 2.22 -4.201364742e+00 -4.201364742e+00 -5.205299206e+00 -5.205299206e+00 -2.712961157e+00 -2.712961157e+00 -4.531135709e+00 -4.531135709e+00 2.24 -4.188708889e+00 -4.188708889e+00 -5.248511323e+00 -5.248511323e+00 -2.720640043e+00 -2.720640043e+00 -4.603210163e+00 -4.603210163e+00 2.26 -4.168752954e+00 -4.168752954e+00 -5.274397796e+00 -5.274397796e+00 -2.723100362e+00 -2.723100362e+00 -4.712289837e+00 -4.712289837e+00 2.28 -4.141876059e+00 -4.141876059e+00 -5.285758509e+00 -5.285758509e+00 -2.720625245e+00 -2.720625245e+00 -4.801250723e+00 -4.801250723e+00 2.30 -4.108602136e+00 -4.108602136e+00 -5.285392621e+00 -5.285392621e+00 -2.713534635e+00 -2.713534635e+00 -4.846051495e+00 -4.846051495e+00 2.32 -4.069963718e+00 -4.069963718e+00 -5.275319171e+00 -5.275319171e+00 -2.702538481e+00 -2.702538481e+00 -4.898744347e+00 -4.898744347e+00 2.34 -4.026819936e+00 -4.026819936e+00 -5.175989219e+00 -5.175989219e+00 -2.698343259e+00 -2.698343259e+00 -4.934309969e+00 -4.934309969e+00 2.36 -3.979846993e+00 -3.979846993e+00 -5.145743611e+00 -5.145743611e+00 -2.689503943e+00 -2.689503943e+00 -4.953885719e+00 -4.953885719e+00 2.38 -3.929717890e+00 -3.929717890e+00 -5.105688389e+00 -5.105688389e+00 -2.676644944e+00 -2.676644944e+00 -4.958595097e+00 -4.958595097e+00 2.40 -3.877114225e+00 -3.877114225e+00 -4.980106048e+00 -4.980106048e+00 -2.645692118e+00 -2.645692118e+00 -4.949586475e+00 -4.949586475e+00 2.42 -3.822725680e+00 -3.822725680e+00 -4.921641271e+00 -4.921641271e+00 -2.678850174e+00 -2.678850174e+00 -4.900585102e+00 -4.900585102e+00 2.44 -3.767242248e+00 -3.767242248e+00 -4.854786455e+00 -4.854786455e+00 -2.703254226e+00 -2.703254226e+00 -4.867102343e+00 -4.867102343e+00 2.46 -3.631058857e+00 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