# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Wang-G-Xu-Y-Qian-P-Su-Y--Au-Rh # implementation = 2021--Wang-G--Au-Rh--LAMMPS--ipr1 # composition = AuRh # 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 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 nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan nan nan nan nan 0.94 nan nan nan nan 9.811974989e+02 9.811974989e+02 nan nan 0.96 nan nan nan nan 9.038543287e+02 9.038543287e+02 nan nan 0.98 nan nan nan nan 8.330303876e+02 8.330303876e+02 nan nan 1.00 nan nan nan nan 7.684921832e+02 7.684921832e+02 nan nan 1.02 nan nan nan nan 7.100876905e+02 7.100876905e+02 nan nan 1.04 nan nan nan nan 6.577078726e+02 6.577078726e+02 nan nan 1.06 nan nan nan nan 6.112119640e+02 6.112119640e+02 nan nan 1.08 nan nan nan nan 5.698825360e+02 5.698825360e+02 nan nan 1.10 9.460356240e+02 9.460356240e+02 nan nan 5.328363762e+02 5.328363762e+02 nan nan 1.12 8.867558772e+02 8.867558772e+02 nan nan 4.993880993e+02 4.993880993e+02 nan nan 1.14 8.319151686e+02 8.319151686e+02 nan nan 4.690036240e+02 4.690036240e+02 nan nan 1.16 7.813472655e+02 7.813472655e+02 nan nan 4.412596207e+02 4.412596207e+02 nan nan 1.18 7.347832286e+02 7.347832286e+02 nan nan 4.158133515e+02 4.158133515e+02 nan nan 1.20 6.916824919e+02 6.916824919e+02 nan nan 3.923918343e+02 3.923918343e+02 nan nan 1.22 6.515822234e+02 6.515822234e+02 9.162372016e+02 9.162372016e+02 3.707738799e+02 3.707738799e+02 9.701236762e+02 9.701236762e+02 1.24 6.141205471e+02 6.141205471e+02 8.689090515e+02 8.689090515e+02 3.507731439e+02 3.507731439e+02 9.195473381e+02 9.195473381e+02 1.26 5.790036396e+02 5.790036396e+02 8.241774019e+02 8.241774019e+02 3.322165373e+02 3.322165373e+02 8.720316735e+02 8.720316735e+02 1.28 5.459919629e+02 5.459919629e+02 7.817960050e+02 7.817960050e+02 3.149604841e+02 3.149604841e+02 8.272137297e+02 8.272137297e+02 1.30 5.148906262e+02 5.148906262e+02 7.415521117e+02 7.415521117e+02 2.988706203e+02 2.988706203e+02 7.847980132e+02 7.847980132e+02 1.32 4.855427237e+02 4.855427237e+02 7.032621043e+02 7.032621043e+02 2.838262316e+02 2.838262316e+02 7.445378041e+02 7.445378041e+02 1.34 4.578106413e+02 4.578106413e+02 6.667666524e+02 6.667666524e+02 2.697184142e+02 2.697184142e+02 7.062215811e+02 7.062215811e+02 1.36 4.315764465e+02 4.315764465e+02 6.319220972e+02 6.319220972e+02 2.564415302e+02 2.564415302e+02 6.696713443e+02 6.696713443e+02 1.38 4.067407845e+02 4.067407845e+02 5.985973789e+02 5.985973789e+02 2.438368769e+02 2.438368769e+02 6.347421102e+02 6.347421102e+02 1.40 3.832177643e+02 3.832177643e+02 5.666683438e+02 5.666683438e+02 2.318383432e+02 2.318383432e+02 6.013098748e+02 6.013098748e+02 1.42 3.609348237e+02 3.609348237e+02 5.360268732e+02 5.360268732e+02 2.203803970e+02 2.203803970e+02 5.692633281e+02 5.692633281e+02 1.44 3.398144548e+02 3.398144548e+02 5.065899310e+02 5.065899310e+02 2.094019931e+02 2.094019931e+02 5.385136020e+02 5.385136020e+02 1.46 3.197875729e+02 3.197875729e+02 4.782830794e+02 4.782830794e+02 1.986932681e+02 1.986932681e+02 5.089842344e+02 5.089842344e+02 1.48 3.007917814e+02 3.007917814e+02 4.510408277e+02 4.510408277e+02 1.881347069e+02 1.881347069e+02 4.806087987e+02 4.806087987e+02 1.50 2.827637009e+02 2.827637009e+02 4.248093675e+02 4.248093675e+02 1.778783611e+02 1.778783611e+02 4.533303521e+02 4.533303521e+02 1.52 2.656452991e+02 2.656452991e+02 3.995528905e+02 3.995528905e+02 1.679084050e+02 1.679084050e+02 4.270972301e+02 4.270972301e+02 1.54 2.493827956e+02 2.493827956e+02 3.752359914e+02 3.752359914e+02 1.582140876e+02 1.582140876e+02 4.018660331e+02 4.018660331e+02 1.56 2.338658025e+02 2.338658025e+02 3.518310624e+02 3.518310624e+02 1.487886692e+02 1.487886692e+02 3.775976000e+02 3.775976000e+02 1.58 2.190579589e+02 2.190579589e+02 3.293170888e+02 3.293170888e+02 1.396286519e+02 1.396286519e+02 3.542554276e+02 3.542554276e+02 1.60 2.049345984e+02 2.049345984e+02 3.076767831e+02 3.076767831e+02 1.307329007e+02 1.307329007e+02 3.318096185e+02 3.318096185e+02 1.62 1.912443714e+02 1.912443714e+02 2.868968101e+02 2.868968101e+02 1.221027661e+02 1.221027661e+02 3.102353472e+02 3.102353472e+02 1.64 1.779628462e+02 1.779628462e+02 2.669662675e+02 2.669662675e+02 1.137413385e+02 1.137413385e+02 2.895091793e+02 2.895091793e+02 1.66 1.652197243e+02 1.652197243e+02 2.478780513e+02 2.478780513e+02 1.056541255e+02 1.056541255e+02 2.696134815e+02 2.696134815e+02 1.68 1.530005270e+02 1.530005270e+02 2.296264619e+02 2.296264619e+02 9.784810575e+01 9.784810575e+01 2.505352683e+02 2.505352683e+02 1.70 1.412904319e+02 1.412904319e+02 2.121182249e+02 2.121182249e+02 9.032441871e+01 9.032441871e+01 2.322643482e+02 2.322643482e+02 1.72 1.300755601e+02 1.300755601e+02 1.953925436e+02 1.953925436e+02 8.308636395e+01 8.308636395e+01 2.147916468e+02 2.147916468e+02 1.74 1.193478732e+02 1.193478732e+02 1.790931292e+02 1.790931292e+02 7.613773553e+01 7.613773553e+01 1.980250485e+02 1.980250485e+02 1.76 1.091039304e+02 1.091039304e+02 1.635506823e+02 1.635506823e+02 6.948204936e+01 6.948204936e+01 1.817225890e+02 1.817225890e+02 1.78 9.934142631e+01 9.934142631e+01 1.487770398e+02 1.487770398e+02 6.312277416e+01 6.312277416e+01 1.660791588e+02 1.660791588e+02 1.80 9.005983254e+01 9.005983254e+01 1.347813578e+02 1.347813578e+02 5.706373310e+01 5.706373310e+01 1.511789098e+02 1.511789098e+02 1.82 8.126039577e+01 8.126039577e+01 1.215696941e+02 1.215696941e+02 5.130889784e+01 5.130889784e+01 1.370370077e+02 1.370370077e+02 1.84 7.294545552e+01 7.294545552e+01 1.091453701e+02 1.091453701e+02 4.586191383e+01 4.586191383e+01 1.236643075e+02 1.236643075e+02 1.86 6.511898360e+01 6.511898360e+01 9.751065020e+01 9.751065020e+01 4.072724560e+01 4.072724560e+01 1.110709943e+02 1.110709943e+02 1.88 5.778595828e+01 5.778595828e+01 8.666711707e+01 8.666711707e+01 3.590960877e+01 3.590960877e+01 9.926629222e+01 9.926629222e+01 1.90 5.095249220e+01 5.095249220e+01 7.661422574e+01 7.661422574e+01 3.141396303e+01 3.141396303e+01 8.825823041e+01 8.825823041e+01 1.92 4.462683239e+01 4.462683239e+01 6.734886916e+01 6.734886916e+01 2.724713070e+01 2.724713070e+01 7.805420949e+01 7.805420949e+01 1.94 3.881713930e+01 3.881713930e+01 5.886855801e+01 5.886855801e+01 2.341742271e+01 2.341742271e+01 6.866078674e+01 6.866078674e+01 1.96 3.352728827e+01 3.352728827e+01 5.117080925e+01 5.117080925e+01 1.993268458e+01 1.993268458e+01 6.008300193e+01 6.008300193e+01 1.98 2.876305478e+01 2.876305478e+01 4.425347387e+01 4.425347387e+01 1.680021070e+01 1.680021070e+01 5.232568697e+01 5.232568697e+01 2.00 2.453076041e+01 2.453076041e+01 3.811339888e+01 3.811339888e+01 1.402429689e+01 1.402429689e+01 4.539387099e+01 4.539387099e+01 2.02 2.082677831e+01 2.082677831e+01 3.273760205e+01 3.273760205e+01 1.160163425e+01 1.160163425e+01 3.928006869e+01 3.928006869e+01 2.04 1.759689622e+01 1.759689622e+01 2.804770708e+01 2.804770708e+01 9.495765442e+00 9.495765442e+00 3.390833820e+01 3.390833820e+01 2.06 1.477792701e+01 1.477792701e+01 2.395344782e+01 2.395344782e+01 7.663852764e+00 7.663852764e+00 2.918806690e+01 2.918806690e+01 2.08 1.231569864e+01 1.231569864e+01 2.037686646e+01 2.037686646e+01 6.069104067e+00 6.069104067e+00 2.504042391e+01 2.504042391e+01 2.10 1.016319205e+01 1.016319205e+01 1.724974603e+01 1.724974603e+01 4.680279326e+00 4.680279326e+00 2.139747172e+01 2.139747172e+01 2.12 8.279761300e+00 8.279761300e+00 1.451321136e+01 1.451321136e+01 3.470945973e+00 3.470945973e+00 1.819944920e+01 1.819944920e+01 2.14 6.632209367e+00 6.632209367e+00 1.211741154e+01 1.211741154e+01 2.419280085e+00 2.419280085e+00 1.539276060e+01 1.539276060e+01 2.16 5.191965914e+00 5.191965914e+00 1.001877942e+01 1.001877942e+01 1.506664566e+00 1.506664566e+00 1.292966149e+01 1.292966149e+01 2.18 3.933753633e+00 3.933753633e+00 8.179581713e+00 8.179581713e+00 7.171248500e-01 7.171248500e-01 1.076823435e+01 1.076823435e+01 2.20 2.834963103e+00 2.834963103e+00 6.567321552e+00 6.567321552e+00 3.671670814e-02 3.671670814e-02 8.871099624e+00 8.871099624e+00 2.22 1.875281980e+00 1.875281980e+00 5.153526315e+00 5.153526315e+00 -5.472663900e-01 -5.472663900e-01 7.204964309e+00 7.204964309e+00 2.24 1.036672717e+00 1.036672717e+00 3.912536480e+00 3.912536480e+00 -1.046916230e+00 -1.046916230e+00 5.741805316e+00 5.741805316e+00 2.26 3.034301651e-01 3.034301651e-01 2.822087264e+00 2.822087264e+00 -1.472845404e+00 -1.472845404e+00 4.456197918e+00 4.456197918e+00 2.28 -3.378719749e-01 -3.378719749e-01 1.863085052e+00 1.863085052e+00 -1.834643736e+00 -1.834643736e+00 3.325347549e+00 3.325347549e+00 2.30 -8.998854426e-01 -8.998854426e-01 1.019807267e+00 1.019807267e+00 -2.141463098e+00 -2.141463098e+00 2.329023730e+00 2.329023730e+00 2.32 -1.393941055e+00 -1.393941055e+00 2.792146602e-01 2.792146602e-01 -2.401320872e+00 -2.401320872e+00 1.450162047e+00 1.450162047e+00 2.34 -1.828648851e+00 -1.828648851e+00 -3.700229777e-01 -3.700229777e-01 -2.619847802e+00 -2.619847802e+00 6.753613886e-01 6.753613886e-01 2.36 -2.211127708e+00 -2.211127708e+00 -9.380762986e-01 -9.380762986e-01 -2.801374588e+00 -2.801374588e+00 -7.142169964e-03 -7.142169964e-03 2.38 -2.547461893e+00 -2.547461893e+00 -1.434126754e+00 -1.434126754e+00 -2.950687589e+00 -2.950687589e+00 -6.078964515e-01 -6.078964515e-01 2.40 -2.842538028e+00 -2.842538028e+00 -1.866501513e+00 -1.866501513e+00 -3.072159613e+00 -3.072159613e+00 -1.136141797e+00 -1.136141797e+00 2.42 -3.100276764e+00 -3.100276764e+00 -2.242818035e+00 -2.242818035e+00 -3.169475016e+00 -3.169475016e+00 -1.600190512e+00 -1.600190512e+00 2.44 -3.323951262e+00 -3.323951262e+00 -2.570094287e+00 -2.570094287e+00 -3.245663757e+00 -3.245663757e+00 -2.007440938e+00 -2.007440938e+00 2.46 -3.516134587e+00 -3.516134587e+00 -2.854719519e+00 -2.854719519e+00 -3.303173508e+00 -3.303173508e+00 -2.364429186e+00 -2.364429186e+00 2.48 -3.679136659e+00 -3.679136659e+00 -3.102434858e+00 -3.102434858e+00 -3.344139336e+00 -3.344139336e+00 -2.677109872e+00 -2.677109872e+00 2.50 -3.815113737e+00 -3.815113737e+00 -3.318317017e+00 -3.318317017e+00 -3.370422855e+00 -3.370422855e+00 -2.951183922e+00 -2.951183922e+00 2.52 -3.925918652e+00 -3.925918652e+00 -3.506597050e+00 -3.506597050e+00 -3.383525348e+00 -3.383525348e+00 -3.191793701e+00 -3.191793701e+00 2.54 -4.013148962e+00 -4.013148962e+00 -3.670437339e+00 -3.670437339e+00 -3.384520139e+00 -3.384520139e+00 -3.403239625e+00 -3.403239625e+00 2.56 -4.078684138e+00 -4.078684138e+00 -3.812650824e+00 -3.812650824e+00 -3.374722358e+00 -3.374722358e+00 -3.589210263e+00 -3.589210263e+00 2.58 -4.125262992e+00 -4.125262992e+00 -3.936610150e+00 -3.936610150e+00 -3.356122539e+00 -3.356122539e+00 -3.752799854e+00 -3.752799854e+00 2.60 -4.155883105e+00 -4.155883105e+00 -4.044688070e+00 -4.044688070e+00 -3.330147627e+00 -3.330147627e+00 -3.896535629e+00 -3.896535629e+00 2.62 -4.172834943e+00 -4.172834943e+00 -4.138222461e+00 -4.138222461e+00 -3.297772790e+00 -3.297772790e+00 -4.022543182e+00 -4.022543182e+00 2.64 -4.177077581e+00 -4.177077581e+00 -4.218385860e+00 -4.218385860e+00 -3.260053989e+00 -3.260053989e+00 -4.132322758e+00 -4.132322758e+00 2.66 -4.169648228e+00 -4.169648228e+00 -4.285988042e+00 -4.285988042e+00 -3.217952477e+00 -3.217952477e+00 -4.226691002e+00 -4.226691002e+00 2.68 -4.152418310e+00 -4.152418310e+00 -4.341700079e+00 -4.341700079e+00 -3.172307260e+00 -3.172307260e+00 -4.306234713e+00 -4.306234713e+00 2.70 -4.126983609e+00 -4.126983609e+00 -4.386175399e+00 -4.386175399e+00 -3.123834827e+00 -3.123834827e+00 -4.371726992e+00 -4.371726992e+00 2.72 -4.094606370e+00 -4.094606370e+00 -4.419947272e+00 -4.419947272e+00 -3.073130814e+00 -3.073130814e+00 -4.424230363e+00 -4.424230363e+00 2.74 -4.056363613e+00 -4.056363613e+00 -4.443433073e+00 -4.443433073e+00 -3.020676132e+00 -3.020676132e+00 -4.464568614e+00 -4.464568614e+00 2.76 -4.013148374e+00 -4.013148374e+00 -4.456920324e+00 -4.456920324e+00 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