# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1986--Foiles-S-M-Baskes-M-I-Daw-M-S--Ag-Au-Cu-Ni-Pd-Pt # implementation = 1986--Foiles-S-M--Ag-Au-Cu-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 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 1.426441610e+03 1.426441610e+03 nan nan 0.78 nan nan nan nan 1.289036015e+03 1.289036015e+03 nan nan 0.80 nan nan nan nan 1.166767827e+03 1.166767827e+03 nan nan 0.82 nan nan nan nan 1.057721067e+03 1.057721067e+03 nan nan 0.84 nan nan nan nan 9.602545363e+02 9.602545363e+02 nan nan 0.86 nan nan nan nan 8.729594763e+02 8.729594763e+02 nan nan 0.88 1.332402916e+03 1.332402916e+03 nan nan 7.946208756e+02 7.946208756e+02 nan nan 0.90 1.217358489e+03 1.217358489e+03 nan nan 7.241884692e+02 7.241884692e+02 nan nan 0.92 1.113506429e+03 1.113506429e+03 nan nan 6.607504691e+02 6.607504691e+02 nan nan 0.94 1.019595414e+03 1.019595414e+03 nan nan 6.035138216e+02 6.035138216e+02 nan nan 0.96 9.345334441e+02 9.345334441e+02 nan nan 5.517863008e+02 5.517863008e+02 nan nan 0.98 8.573666748e+02 8.573666748e+02 nan nan 5.049634709e+02 5.049634709e+02 1.286303587e+03 1.286303587e+03 1.00 7.872591986e+02 7.872591986e+02 1.105197041e+03 1.105197041e+03 4.625150918e+02 4.625150918e+02 1.184872829e+03 1.184872829e+03 1.02 7.234734670e+02 7.234734670e+02 1.018273547e+03 1.018273547e+03 4.239761637e+02 4.239761637e+02 1.092405846e+03 1.092405846e+03 1.04 6.653618299e+02 6.653618299e+02 9.389446235e+02 9.389446235e+02 3.889366806e+02 3.889366806e+02 1.007990575e+03 1.007990575e+03 1.06 6.123510434e+02 6.123510434e+02 8.664488410e+02 8.664488410e+02 3.570349754e+02 3.570349754e+02 9.308206217e+02 9.308206217e+02 1.08 5.639341769e+02 5.639341769e+02 8.001137078e+02 8.001137078e+02 3.279525025e+02 3.279525025e+02 8.601829880e+02 8.601829880e+02 1.10 5.196610685e+02 5.196610685e+02 7.393400767e+02 7.393400767e+02 3.014058942e+02 3.014058942e+02 7.954439246e+02 7.954439246e+02 1.12 4.791317493e+02 4.791317493e+02 6.835972991e+02 6.835972991e+02 2.771443309e+02 2.771443309e+02 7.360409580e+02 7.360409580e+02 1.14 4.419904093e+02 4.419904093e+02 6.324130110e+02 6.324130110e+02 2.549455038e+02 2.549455038e+02 6.814732382e+02 6.814732382e+02 1.16 4.079194063e+02 4.079194063e+02 5.853644742e+02 5.853644742e+02 2.346108730e+02 2.346108730e+02 6.312936018e+02 6.312936018e+02 1.18 3.766348585e+02 3.766348585e+02 5.420747533e+02 5.420747533e+02 2.159637612e+02 2.159637612e+02 5.851026268e+02 5.851026268e+02 1.20 3.478814694e+02 3.478814694e+02 5.022064168e+02 5.022064168e+02 1.988466837e+02 1.988466837e+02 5.425421916e+02 5.425421916e+02 1.22 3.214310689e+02 3.214310689e+02 4.654564452e+02 4.654564452e+02 1.831185934e+02 1.831185934e+02 5.032906118e+02 5.032906118e+02 1.24 2.970787334e+02 2.970787334e+02 4.315512064e+02 4.315512064e+02 1.686525707e+02 1.686525707e+02 4.670592026e+02 4.670592026e+02 1.26 2.746395257e+02 2.746395257e+02 4.002453300e+02 4.002453300e+02 1.553350594e+02 1.553350594e+02 4.335879246e+02 4.335879246e+02 1.28 2.539469355e+02 2.539469355e+02 3.713175852e+02 3.713175852e+02 1.430641777e+02 1.430641777e+02 4.026423256e+02 4.026423256e+02 1.30 2.348513562e+02 2.348513562e+02 3.445684789e+02 3.445684789e+02 1.317485650e+02 1.317485650e+02 3.740100895e+02 3.740100895e+02 1.32 2.172162343e+02 2.172162343e+02 3.198159267e+02 3.198159267e+02 1.213050288e+02 1.213050288e+02 3.474995653e+02 3.474995653e+02 1.34 2.009184916e+02 2.009184916e+02 2.968958130e+02 2.968958130e+02 1.116589692e+02 1.116589692e+02 3.229372821e+02 3.229372821e+02 1.36 1.858469291e+02 1.858469291e+02 2.756593609e+02 2.756593609e+02 1.027430592e+02 1.027430592e+02 3.001650140e+02 3.001650140e+02 1.38 1.719004986e+02 1.719004986e+02 2.559711512e+02 2.559711512e+02 9.449628847e+01 9.449628847e+01 2.790394237e+02 2.790394237e+02 1.40 1.589873960e+02 1.589873960e+02 2.377080589e+02 2.377080589e+02 8.686337123e+01 8.686337123e+01 2.594301828e+02 2.594301828e+02 1.42 1.470241468e+02 1.470241468e+02 2.207579002e+02 2.207579002e+02 7.979425356e+01 7.979425356e+01 2.412185261e+02 2.412185261e+02 1.44 1.359347066e+02 1.359347066e+02 2.050176017e+02 2.050176017e+02 7.324303581e+01 7.324303581e+01 2.242959522e+02 2.242959522e+02 1.46 1.256494255e+02 1.256494255e+02 1.903936187e+02 1.903936187e+02 6.716827602e+01 6.716827602e+01 2.085627749e+02 2.085627749e+02 1.48 1.161052231e+02 1.161052231e+02 1.768002181e+02 1.768002181e+02 6.153212075e+01 6.153212075e+01 1.939283291e+02 1.939283291e+02 1.50 1.072441284e+02 1.072441284e+02 1.641588137e+02 1.641588137e+02 5.629997815e+01 5.629997815e+01 1.803095066e+02 1.803095066e+02 1.52 9.901290024e+01 9.901290024e+01 1.523974913e+02 1.523974913e+02 5.144035477e+01 5.144035477e+01 1.676299708e+02 1.676299708e+02 1.54 9.136319630e+01 9.136319630e+01 1.414503494e+02 1.414503494e+02 4.692447721e+01 4.692447721e+01 1.558198900e+02 1.558198900e+02 1.56 8.425073652e+01 8.425073652e+01 1.312569155e+02 1.312569155e+02 4.272607488e+01 4.272607488e+01 1.448149484e+02 1.448149484e+02 1.58 7.763478995e+01 7.763478995e+01 1.217612247e+02 1.217612247e+02 3.882092913e+01 3.882092913e+01 1.345560861e+02 1.345560861e+02 1.60 7.147808813e+01 7.147808813e+01 1.129115658e+02 1.129115658e+02 3.518667336e+01 3.518667336e+01 1.249889891e+02 1.249889891e+02 1.62 6.574658776e+01 6.574658776e+01 1.046608767e+02 1.046608767e+02 3.180304224e+01 3.180304224e+01 1.160634840e+02 1.160634840e+02 1.64 6.040831317e+01 6.040831317e+01 9.696579868e+01 9.696579868e+01 2.865525262e+01 2.865525262e+01 1.077333800e+02 1.077333800e+02 1.66 5.543432951e+01 5.543432951e+01 8.978617184e+01 8.978617184e+01 2.573266926e+01 2.573266926e+01 9.995611738e+01 9.995611738e+01 1.68 5.079803107e+01 5.079803107e+01 8.308505498e+01 8.308505498e+01 2.302489213e+01 2.302489213e+01 9.269242450e+01 9.269242450e+01 1.70 4.647489400e+01 4.647489400e+01 7.682837536e+01 7.682837536e+01 2.052135316e+01 2.052135316e+01 8.590602533e+01 8.590602533e+01 1.72 4.244212800e+01 4.244212800e+01 7.098465932e+01 7.098465932e+01 1.820924332e+01 1.820924332e+01 7.956354221e+01 7.956354221e+01 1.74 3.867887379e+01 3.867887379e+01 6.552477696e+01 6.552477696e+01 1.607656067e+01 1.607656067e+01 7.363385205e+01 7.363385205e+01 1.76 3.516588636e+01 3.516588636e+01 6.042182451e+01 6.042182451e+01 1.411209856e+01 1.411209856e+01 6.808812070e+01 6.808812070e+01 1.78 3.188897015e+01 3.188897015e+01 5.565118399e+01 5.565118399e+01 1.230544799e+01 1.230544799e+01 6.289990409e+01 6.289990409e+01 1.80 2.883503759e+01 2.883503759e+01 5.118949007e+01 5.118949007e+01 1.064654896e+01 1.064654896e+01 5.804458257e+01 5.804458257e+01 1.82 2.599482788e+01 2.599482788e+01 4.701526916e+01 4.701526916e+01 9.126006753e+00 9.126006753e+00 5.349935221e+01 5.349935221e+01 1.84 2.335844808e+01 2.335844808e+01 4.310879062e+01 4.310879062e+01 7.735011301e+00 7.735011301e+00 4.924308903e+01 4.924308903e+01 1.86 2.091317218e+01 2.091317218e+01 3.945179890e+01 3.945179890e+01 6.465176111e+00 6.465176111e+00 4.525618918e+01 4.525618918e+01 1.88 1.864703439e+01 1.864703439e+01 3.602735401e+01 3.602735401e+01 5.308470066e+00 5.308470066e+00 4.152049767e+01 4.152049767e+01 1.90 1.654877675e+01 1.654877675e+01 3.282369216e+01 3.282369216e+01 4.257200478e+00 4.257200478e+00 3.801915823e+01 3.801915823e+01 1.92 1.460786216e+01 1.460786216e+01 2.983157332e+01 2.983157332e+01 3.304326147e+00 3.304326147e+00 3.473652336e+01 3.473652336e+01 1.94 1.281440738e+01 1.281440738e+01 2.704059293e+01 2.704059293e+01 2.442986934e+00 2.442986934e+00 3.166650542e+01 3.166650542e+01 1.96 1.115911602e+01 1.115911602e+01 2.444116417e+01 2.444116417e+01 1.666626783e+00 1.666626783e+00 2.879456740e+01 2.879456740e+01 1.98 9.633226598e+00 9.633226598e+00 2.202158737e+01 2.202158737e+01 9.690818592e-01 9.690818592e-01 2.611589340e+01 2.611589340e+01 2.00 8.228480373e+00 8.228480373e+00 1.977078638e+01 1.977078638e+01 3.445783652e-01 3.445783652e-01 2.361883834e+01 2.361883834e+01 2.02 6.937108324e+00 6.937108324e+00 1.767839003e+01 1.767839003e+01 -2.128869762e-01 -2.128869762e-01 2.129244266e+01 2.129244266e+01 2.04 5.751780216e+00 5.751780216e+00 1.573463967e+01 1.573463967e+01 -7.087629232e-01 -7.087629232e-01 1.912653273e+01 1.912653273e+01 2.06 4.665574979e+00 4.665574979e+00 1.393032679e+01 1.393032679e+01 -1.148222151e+00 -1.148222151e+00 1.711123541e+01 1.711123541e+01 2.08 3.671954087e+00 3.671954087e+00 1.225673026e+01 1.225673026e+01 -1.536160202e+00 -1.536160202e+00 1.523734799e+01 1.523734799e+01 2.10 2.764737551e+00 2.764737551e+00 1.070573367e+01 1.070573367e+01 -1.876936974e+00 -1.876936974e+00 1.349623456e+01 1.349623456e+01 2.12 1.938082414e+00 1.938082414e+00 9.269808900e+00 9.269808900e+00 -2.175183159e+00 -2.175183159e+00 1.187978018e+01 1.187978018e+01 2.14 1.186463616e+00 1.186463616e+00 7.941567570e+00 7.941567570e+00 -2.434972189e+00 -2.434972189e+00 1.038029860e+01 1.038029860e+01 2.16 5.048879443e-01 5.048879443e-01 6.714160296e+00 6.714160296e+00 -2.660021048e+00 -2.660021048e+00 8.990558090e+00 8.990558090e+00 2.18 -1.119428179e-01 -1.119428179e-01 5.581193074e+00 5.581193074e+00 -2.853805700e+00 -2.853805700e+00 7.703790889e+00 7.703790889e+00 2.20 -6.686565544e-01 -6.686565544e-01 4.536688835e+00 4.536688835e+00 -3.019306621e+00 -3.019306621e+00 6.513596564e+00 6.513596564e+00 2.22 -1.169572925e+00 -1.169572925e+00 3.574913925e+00 3.574913925e+00 -3.159525647e+00 -3.159525647e+00 5.413943117e+00 5.413943117e+00 2.24 -1.618846388e+00 -1.618846388e+00 2.690612959e+00 2.690612959e+00 -3.277355085e+00 -3.277355085e+00 4.399143094e+00 4.399143094e+00 2.26 -2.020391661e+00 -2.020391661e+00 1.878825196e+00 1.878825196e+00 -3.375148465e+00 -3.375148465e+00 3.463817013e+00 3.463817013e+00 2.28 -2.377906936e+00 -2.377906936e+00 1.134846595e+00 1.134846595e+00 -3.455101092e+00 -3.455101092e+00 2.602930262e+00 2.602930262e+00 2.30 -2.694796936e+00 -2.694796936e+00 4.542815883e-01 4.542815883e-01 -3.519271534e+00 -3.519271534e+00 1.811632395e+00 1.811632395e+00 2.32 -2.974344263e+00 -2.974344263e+00 -1.667785476e-01 -1.667785476e-01 -3.569390052e+00 -3.569390052e+00 1.085487716e+00 1.085487716e+00 2.34 -3.219588210e+00 -3.219588210e+00 -7.325182195e-01 -7.325182194e-01 -3.606961718e+00 -3.606961718e+00 4.203478822e-01 4.203478822e-01 2.36 -3.433369349e+00 -3.433369349e+00 -1.246640943e+00 -1.246640943e+00 -3.633435137e+00 -3.633435137e+00 -1.874515516e-01 -1.874515516e-01 2.38 -3.618549479e+00 -3.618549479e+00 -1.712630385e+00 -1.712630385e+00 -3.650070091e+00 -3.650070091e+00 -7.419672199e-01 -7.419672199e-01 2.40 -3.777672231e+00 -3.777672231e+00 -2.133763205e+00 -2.133763205e+00 -3.657984202e+00 -3.657984202e+00 -1.246744761e+00 -1.246744761e+00 2.42 -3.912374350e+00 -3.912374350e+00 -2.513164176e+00 -2.513164176e+00 -3.658287063e+00 -3.658287063e+00 -1.705167086e+00 -1.705167086e+00 2.44 -4.025116545e+00 -4.025116545e+00 -2.853490850e+00 -2.853490850e+00 -3.651760315e+00 -3.651760315e+00 -2.120317596e+00 -2.120317596e+00 2.46 -4.117937464e+00 -4.117937464e+00 -3.157636350e+00 -3.157636350e+00 -3.639163419e+00 -3.639163419e+00 -2.495121455e+00 -2.495121455e+00 2.48 -4.192634793e+00 -4.192634793e+00 -3.428175869e+00 -3.428175869e+00 -3.621187206e+00 -3.621187206e+00 -2.832152909e+00 -2.832152909e+00 2.50 -4.251410147e+00 -4.251410147e+00 -3.667518747e+00 -3.667518747e+00 -3.598444066e+00 -3.598444066e+00 -3.134161006e+00 -3.134161006e+00 2.52 -4.295250846e+00 -4.295250846e+00 -3.877927159e+00 -3.877927159e+00 -3.571477253e+00 -3.571477253e+00 -3.403586750e+00 -3.403586750e+00 2.54 -4.325390392e+00 -4.325390392e+00 -4.061524337e+00 -4.061524337e+00 -3.540782618e+00 -3.540782618e+00 -3.642723100e+00 -3.642723100e+00 2.56 -4.343318601e+00 -4.343318601e+00 -4.220302338e+00 -4.220302338e+00 -3.506228609e+00 -3.506228609e+00 -3.853762210e+00 -3.853762210e+00 2.58 -4.350229397e+00 -4.350229397e+00 -4.356096455e+00 -4.356096455e+00 -3.467841720e+00 -3.467841720e+00 -4.038911526e+00 -4.038911526e+00 2.60 -4.347221486e+00 -4.347221486e+00 -4.470255708e+00 -4.470255708e+00 -3.426956640e+00 -3.426956640e+00 -4.199852628e+00 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