# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au # implementation = 2004--Zhou-X-W--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 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 4.798240239e+02 4.798240239e+02 nan nan 0.88 nan nan nan nan 4.363801035e+02 4.363801035e+02 nan nan 0.90 nan nan nan nan 3.972592190e+02 3.972592190e+02 nan nan 0.92 nan nan nan nan 3.619737439e+02 3.619737439e+02 nan nan 0.94 nan nan nan nan 3.300946821e+02 3.300946821e+02 nan nan 0.96 nan nan nan nan 3.012490596e+02 3.012490596e+02 nan nan 0.98 nan nan nan nan 2.751142966e+02 2.751142966e+02 nan nan 1.00 4.348514552e+02 4.348514552e+02 nan nan 2.514090940e+02 2.514090940e+02 nan nan 1.02 3.987211055e+02 3.987211055e+02 nan nan 2.298840710e+02 2.298840710e+02 nan nan 1.04 3.657869727e+02 3.657869727e+02 nan nan 2.103132013e+02 2.103132013e+02 nan nan 1.06 3.357373504e+02 3.357373504e+02 nan nan 1.924927388e+02 1.924927388e+02 nan nan 1.08 3.082944875e+02 3.082944875e+02 nan nan 1.762443991e+02 1.762443991e+02 nan nan 1.10 2.832130975e+02 2.832130975e+02 4.088936229e+02 4.088936229e+02 1.614154302e+02 1.614154302e+02 4.417400085e+02 4.417400085e+02 1.12 2.602740404e+02 2.602740404e+02 3.771118766e+02 3.771118766e+02 1.478713542e+02 1.478713542e+02 4.078276005e+02 4.078276005e+02 1.14 2.392787257e+02 2.392787257e+02 3.479294894e+02 3.479294894e+02 1.354908405e+02 1.354908405e+02 3.766573153e+02 3.766573153e+02 1.16 2.200456815e+02 2.200456815e+02 3.211091158e+02 3.211091158e+02 1.241653985e+02 1.241653985e+02 3.479809606e+02 3.479809606e+02 1.18 2.024088302e+02 2.024088302e+02 2.964392381e+02 2.964392381e+02 1.137994921e+02 1.137994921e+02 3.215793705e+02 3.215793705e+02 1.20 1.862164035e+02 1.862164035e+02 2.737301055e+02 2.737301055e+02 1.043061664e+02 1.043061664e+02 2.972589808e+02 2.972589808e+02 1.22 1.713313494e+02 1.713313494e+02 2.528088259e+02 2.528088259e+02 9.560310040e+01 9.560310040e+01 2.748465992e+02 2.748465992e+02 1.24 1.576328615e+02 1.576328615e+02 2.335170073e+02 2.335170073e+02 8.761298437e+01 8.761298437e+01 2.541837397e+02 2.541837397e+02 1.26 1.450165337e+02 1.450165337e+02 2.157128626e+02 2.157128626e+02 8.026718344e+01 8.026718344e+01 2.351234046e+02 2.351234046e+02 1.28 1.333907313e+02 1.333907313e+02 1.992717986e+02 1.992717986e+02 7.350742890e+01 7.350742890e+01 2.175293815e+02 2.175293815e+02 1.30 1.226734676e+02 1.226734676e+02 1.840844339e+02 1.840844339e+02 6.728443422e+01 6.728443422e+01 2.012768239e+02 2.012768239e+02 1.32 1.127911019e+02 1.127911019e+02 1.700530572e+02 1.700530572e+02 6.155503803e+01 6.155503803e+01 1.862519958e+02 1.862519958e+02 1.34 1.036780525e+02 1.036780525e+02 1.570880982e+02 1.570880982e+02 5.627972724e+01 5.627972724e+01 1.723513728e+02 1.723513728e+02 1.36 9.527489995e+01 9.527489995e+01 1.451051174e+02 1.451051174e+02 5.142119557e+01 5.142119557e+01 1.594810000e+02 1.594810000e+02 1.38 8.752562153e+01 8.752562153e+01 1.340247200e+02 1.340247200e+02 4.694434636e+01 4.694434636e+01 1.475563147e+02 1.475563147e+02 1.40 8.037586124e+01 8.037586124e+01 1.237729919e+02 1.237729919e+02 4.281660818e+01 4.281660818e+01 1.365018718e+02 1.365018718e+02 1.42 7.377383888e+01 7.377383888e+01 1.142822530e+02 1.142822530e+02 3.900816963e+01 3.900816963e+01 1.262506461e+02 1.262506461e+02 1.44 6.767256765e+01 6.767256765e+01 1.054912995e+02 1.054912995e+02 3.549187614e+01 3.549187614e+01 1.167426956e+02 1.167426956e+02 1.46 6.203118858e+01 6.203118858e+01 9.734466068e+01 9.734466068e+01 3.224304291e+01 3.224304291e+01 1.079231039e+02 1.079231039e+02 1.48 5.681457141e+01 5.681457141e+01 8.979231603e+01 8.979231603e+01 2.923953112e+01 2.923953112e+01 9.974093073e+01 9.974093073e+01 1.50 5.199154768e+01 5.199154768e+01 8.278912678e+01 8.278912678e+01 2.646814917e+01 2.646814917e+01 9.214841601e+01 9.214841601e+01 1.52 4.753306806e+01 4.753306806e+01 7.629406792e+01 7.629406792e+01 2.392685184e+01 2.392685184e+01 8.510088426e+01 8.510088426e+01 1.54 4.341133487e+01 4.341133487e+01 7.026923192e+01 7.026923192e+01 2.159731520e+01 2.159731520e+01 7.855676662e+01 7.855676662e+01 1.56 3.959982376e+01 3.959982376e+01 6.467902949e+01 6.467902949e+01 1.946137322e+01 1.946137322e+01 7.247774149e+01 7.247774149e+01 1.58 3.607373338e+01 3.607373338e+01 5.948982967e+01 5.948982967e+01 1.750174311e+01 1.750174311e+01 6.682872602e+01 6.682872602e+01 1.60 3.281025375e+01 3.281025375e+01 5.467031827e+01 5.467031827e+01 1.570237493e+01 1.570237493e+01 6.157761819e+01 6.157761819e+01 1.62 2.978851848e+01 2.978851848e+01 5.019178078e+01 5.019178078e+01 1.404889418e+01 1.404889418e+01 5.669492274e+01 5.669492274e+01 1.64 2.698938383e+01 2.698938383e+01 4.602834737e+01 4.602834737e+01 1.252879214e+01 1.252879214e+01 5.215347752e+01 5.215347752e+01 1.66 2.439510437e+01 2.439510437e+01 4.215655778e+01 4.215655778e+01 1.113121817e+01 1.113121817e+01 4.792812758e+01 4.792812758e+01 1.68 2.198937367e+01 2.198937367e+01 3.855508529e+01 3.855508529e+01 9.846728196e+00 9.846728196e+00 4.399578493e+01 4.399578493e+01 1.70 1.975730860e+01 1.975730860e+01 3.520432148e+01 3.520432148e+01 8.666970113e+00 8.666970113e+00 4.033529689e+01 4.033529689e+01 1.72 1.769441047e+01 1.769441047e+01 3.208642525e+01 3.208642525e+01 7.584548533e+00 7.584548533e+00 3.692750415e+01 3.692750415e+01 1.74 1.579759696e+01 1.579759696e+01 2.918520253e+01 2.918520253e+01 6.592764078e+00 6.592764078e+00 3.375485443e+01 3.375485443e+01 1.76 1.405421405e+01 1.405421405e+01 2.648609006e+01 2.648609006e+01 5.685367901e+00 5.685367901e+00 3.080104940e+01 3.080104940e+01 1.78 1.245247576e+01 1.245247576e+01 2.397587463e+01 2.397587463e+01 4.856298553e+00 4.856298553e+00 2.805073015e+01 2.805073015e+01 1.80 1.098123984e+01 1.098123984e+01 2.164232052e+01 2.164232052e+01 4.099578287e+00 4.099578287e+00 2.548949822e+01 2.548949822e+01 1.82 9.629898566e+00 9.629898566e+00 1.947367983e+01 1.947367983e+01 3.409329940e+00 3.409329940e+00 2.310395489e+01 2.310395489e+01 1.84 8.388549775e+00 8.388549775e+00 1.745852814e+01 1.745852814e+01 2.779916841e+00 2.779916841e+00 2.088180925e+01 2.088180925e+01 1.86 7.248180537e+00 7.248180537e+00 1.558695654e+01 1.558695654e+01 2.206064497e+00 2.206064497e+00 1.881182989e+01 1.881182989e+01 1.88 6.200856401e+00 6.200856401e+00 1.386044518e+01 1.386044518e+01 1.682952033e+00 1.682952033e+00 1.688372851e+01 1.688372851e+01 1.90 5.239660663e+00 5.239660663e+00 1.227093702e+01 1.227093702e+01 1.206201259e+00 1.206201259e+00 1.508937396e+01 1.508937396e+01 1.92 4.358541930e+00 4.358541930e+00 1.080784168e+01 1.080784168e+01 7.718349566e-01 7.718349566e-01 1.343116257e+01 1.343116257e+01 1.94 3.552077104e+00 3.552077104e+00 9.461490896e+00 9.461490896e+00 3.762539651e-01 3.762539651e-01 1.190174888e+01 1.190174888e+01 1.96 2.815261640e+00 2.815261640e+00 8.222972103e+00 8.222972103e+00 1.619885180e-02 1.619885180e-02 1.049164735e+01 1.049164735e+01 1.98 2.143372120e+00 2.143372120e+00 7.084070509e+00 7.084070509e+00 -3.112449539e-01 -3.112449539e-01 9.192064216e+00 9.192064216e+00 2.00 1.531854408e+00 1.531854408e+00 6.037174716e+00 6.037174716e+00 -6.086629867e-01 -6.086629867e-01 7.994917058e+00 7.994917058e+00 2.02 9.762746888e-01 9.762746888e-01 5.075292735e+00 5.075292735e+00 -8.783326214e-01 -8.783326214e-01 6.892794217e+00 6.892794217e+00 2.04 4.723033154e-01 4.723033154e-01 4.192035954e+00 4.192035954e+00 -1.122274232e+00 -1.122274232e+00 5.878854958e+00 5.878854958e+00 2.06 1.577351335e-02 1.577351335e-02 3.381629693e+00 3.381629693e+00 -1.342297685e+00 -1.342297685e+00 4.946783978e+00 4.946783978e+00 2.08 -3.972668817e-01 -3.972668817e-01 2.638806139e+00 2.638806139e+00 -1.540074894e+00 -1.540074894e+00 4.090685137e+00 4.090685137e+00 2.10 -7.704915627e-01 -7.704915627e-01 1.958720988e+00 1.958720988e+00 -1.717273084e+00 -1.717273084e+00 3.305049573e+00 3.305049573e+00 2.12 -1.107271927e+00 -1.107271927e+00 1.336880498e+00 1.336880498e+00 -1.875515617e+00 -1.875515617e+00 2.584689645e+00 2.584689645e+00 2.14 -1.410673966e+00 -1.410673966e+00 7.690849242e-01 7.690849242e-01 -2.016022246e+00 -2.016022246e+00 1.924739772e+00 1.924739772e+00 2.16 -1.683507891e+00 -1.683507891e+00 2.513786969e-01 2.513786969e-01 -2.140007412e+00 -2.140007412e+00 1.320634958e+00 1.320634958e+00 2.18 -1.928387644e+00 -1.928387644e+00 -2.199670817e-01 -2.199670817e-01 -2.248668162e+00 -2.248668162e+00 7.680955508e-01 7.680955508e-01 2.20 -2.147752226e+00 -2.147752226e+00 -6.484439208e-01 -6.484439208e-01 -2.343149343e+00 -2.343149343e+00 2.631589667e-01 2.631589667e-01 2.22 -2.343910981e+00 -2.343910981e+00 -1.037336904e+00 -1.037336904e+00 -2.424535910e+00 -2.424535910e+00 -1.978567113e-01 -1.978567113e-01 2.24 -2.519005788e+00 -2.519005788e+00 -1.389680127e+00 -1.389680127e+00 -2.494167838e+00 -2.494167838e+00 -6.183220065e-01 -6.183220065e-01 2.26 -2.674990059e+00 -2.674990059e+00 -1.708280435e+00 -1.708280435e+00 -2.553018025e+00 -2.553018025e+00 -1.001335515e+00 -1.001335515e+00 2.28 -2.813558002e+00 -2.813558002e+00 -1.995680204e+00 -1.995680204e+00 -2.601472714e+00 -2.601472714e+00 -1.349705033e+00 -1.349705033e+00 2.30 -2.936153449e+00 -2.936153449e+00 -2.254220310e+00 -2.254220310e+00 -2.640040444e+00 -2.640040444e+00 -1.666004029e+00 -1.666004029e+00 2.32 -3.043963126e+00 -3.043963126e+00 -2.486040126e+00 -2.486040126e+00 -2.669330993e+00 -2.669330993e+00 -1.952563036e+00 -1.952563036e+00 2.34 -3.137987556e+00 -3.137987556e+00 -2.693144215e+00 -2.693144215e+00 -2.690027234e+00 -2.690027234e+00 -2.211512942e+00 -2.211512942e+00 2.36 -3.219130456e+00 -3.219130456e+00 -2.877409688e+00 -2.877409688e+00 -2.702837409e+00 -2.702837409e+00 -2.444792591e+00 -2.444792591e+00 2.38 -3.288335485e+00 -3.288335485e+00 -3.040601580e+00 -3.040601580e+00 -2.708442868e+00 -2.708442868e+00 -2.654174221e+00 -2.654174221e+00 2.40 -3.346185654e+00 -3.346185654e+00 -3.184364003e+00 -3.184364003e+00 -2.707488577e+00 -2.707488577e+00 -2.841285062e+00 -2.841285062e+00 2.42 -3.393261890e+00 -3.393261890e+00 -3.310220120e+00 -3.310220120e+00 -2.700569336e+00 -2.700569336e+00 -3.007633813e+00 -3.007633813e+00 2.44 -3.430195870e+00 -3.430195870e+00 -3.419568312e+00 -3.419568312e+00 -2.688180593e+00 -2.688180593e+00 -3.154638376e+00 -3.154638376e+00 2.46 -3.457662005e+00 -3.457662005e+00 -3.513693170e+00 -3.513693170e+00 -2.670737500e+00 -2.670737500e+00 -3.283652065e+00 -3.283652065e+00 2.48 -3.476697664e+00 -3.476697664e+00 -3.593785310e+00 -3.593785310e+00 -2.648595582e+00 -2.648595582e+00 -3.395988543e+00 -3.395988543e+00 2.50 -3.488062086e+00 -3.488062086e+00 -3.660960492e+00 -3.660960492e+00 -2.622077847e+00 -2.622077847e+00 -3.492942237e+00 -3.492942237e+00 2.52 -3.492020385e+00 -3.492020385e+00 -3.716270488e+00 -3.716270488e+00 -2.591489638e+00 -2.591489638e+00 -3.575778043e+00 -3.575778043e+00 2.54 -3.488933932e+00 -3.488933932e+00 -3.760729897e+00 -3.760729897e+00 -2.557138565e+00 -2.557138565e+00 -3.645737893e+00 -3.645737893e+00 2.56 -3.479239137e+00 -3.479239137e+00 -3.795361551e+00 -3.795361551e+00 -2.519343126e+00 -2.519343126e+00 -3.704012976e+00 -3.704012976e+00 2.58 -3.463422053e+00 -3.463422053e+00 -3.821222803e+00 -3.821222803e+00 -2.478440362e+00 -2.478440362e+00 -3.751725390e+00 -3.751725390e+00 2.60 -3.441983577e+00 -3.441983577e+00 -3.839059453e+00 -3.839059453e+00 -2.434793707e+00 -2.434793707e+00 -3.789908382e+00 -3.789908382e+00 2.62 -3.415411667e+00 -3.415411667e+00 -3.849587392e+00 -3.849587392e+00 -2.388781832e+00 -2.388781832e+00 -3.819560872e+00 -3.819560872e+00 2.64 -3.384175102e+00 -3.384175102e+00 -3.853561377e+00 -3.853561377e+00 -2.340801074e+00 -2.340801074e+00 -3.841596661e+00 -3.841596661e+00 2.66 -3.348745254e+00 -3.348745254e+00 -3.852118144e+00 -3.852118144e+00 -2.291254395e+00 -2.291254395e+00 -3.856562160e+00 -3.856562160e+00 2.68 -3.309533850e+00 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