# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = FeSSiS # 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 4.201985450e+02 4.201985450e+02 nan nan 0.80 nan nan nan nan 3.862998276e+02 3.862998276e+02 nan nan 0.82 nan nan nan nan 3.555315898e+02 3.555315898e+02 nan nan 0.84 nan nan nan nan 3.275581282e+02 3.275581282e+02 nan nan 0.86 nan nan nan nan 3.020852587e+02 3.020852587e+02 nan nan 0.88 nan nan nan nan 2.788544663e+02 2.788544663e+02 nan nan 0.90 4.658470733e+02 4.658470733e+02 nan nan 2.576379790e+02 2.576379790e+02 nan nan 0.92 4.333780168e+02 4.333780168e+02 nan nan 2.382346041e+02 2.382346041e+02 nan nan 0.94 4.035067137e+02 4.035067137e+02 nan nan 2.204661896e+02 2.204661896e+02 nan nan 0.96 3.759902363e+02 3.759902363e+02 nan nan 2.041746161e+02 2.041746161e+02 nan nan 0.98 3.506121088e+02 3.506121088e+02 7.232823043e+02 7.232823043e+02 1.892192279e+02 1.892192279e+02 nan nan 1.00 3.271775562e+02 3.271775562e+02 6.800756888e+02 6.800756888e+02 1.754736678e+02 1.754736678e+02 7.591241670e+02 7.591241670e+02 1.02 3.075347540e+02 3.075347540e+02 6.420512629e+02 6.420512629e+02 1.641733799e+02 1.641733799e+02 7.168994675e+02 7.168994675e+02 1.04 2.934980719e+02 2.934980719e+02 6.115904884e+02 6.115904884e+02 1.565311055e+02 1.565311055e+02 6.837276860e+02 6.837276860e+02 1.06 2.827613515e+02 2.827613515e+02 5.856362786e+02 5.856362786e+02 1.510124013e+02 1.510124013e+02 6.559936264e+02 6.559936264e+02 1.08 2.736904805e+02 2.736904805e+02 5.620604859e+02 5.620604859e+02 1.465306854e+02 1.465306854e+02 6.311562366e+02 6.311562366e+02 1.10 2.652122649e+02 2.652122649e+02 5.395007730e+02 5.395007730e+02 1.423731469e+02 1.423731469e+02 6.075534802e+02 6.075534802e+02 1.12 2.566624412e+02 2.566624412e+02 5.171494499e+02 5.171494499e+02 1.380994102e+02 1.380994102e+02 5.841633131e+02 5.841633131e+02 1.14 2.476693814e+02 2.476693814e+02 4.945973787e+02 4.945973787e+02 1.334639900e+02 1.334639900e+02 5.604208128e+02 5.604208128e+02 1.16 2.380657850e+02 2.380657850e+02 4.717320755e+02 4.717320755e+02 1.283573944e+02 1.283573944e+02 5.360794090e+02 5.360794090e+02 1.18 2.278223897e+02 2.278223897e+02 4.487779921e+02 4.487779921e+02 1.227618949e+02 1.227618949e+02 5.111068370e+02 5.111068370e+02 1.20 2.169987529e+02 2.169987529e+02 4.262330120e+02 4.262330120e+02 1.167186550e+02 1.167186550e+02 4.856081068e+02 4.856081068e+02 1.22 2.057072637e+02 2.057072637e+02 4.009130109e+02 4.009130109e+02 1.103036432e+02 1.103036432e+02 4.597697367e+02 4.597697367e+02 1.24 1.940873433e+02 1.940873433e+02 3.757654260e+02 3.757654260e+02 1.036102753e+02 1.036102753e+02 4.338206216e+02 4.338206216e+02 1.26 1.822873913e+02 1.822873913e+02 3.510107128e+02 3.510107128e+02 9.673709895e+01 9.673709895e+01 4.080066074e+02 4.080066074e+02 1.28 1.704525973e+02 1.704525973e+02 3.268286302e+02 3.268286302e+02 8.977913876e+01 8.977913876e+01 3.825789114e+02 3.825789114e+02 1.30 1.587171221e+02 1.587171221e+02 3.033777644e+02 3.033777644e+02 8.282157128e+01 8.282157128e+01 3.578095078e+02 3.578095078e+02 1.32 1.471994964e+02 1.471994964e+02 2.807920063e+02 2.807920063e+02 7.593394211e+01 7.593394211e+01 3.342758434e+02 3.342758434e+02 1.34 1.360003425e+02 1.360003425e+02 2.591784236e+02 2.591784236e+02 6.916019000e+01 6.916019000e+01 3.112825018e+02 3.112825018e+02 1.36 1.252017294e+02 1.252017294e+02 2.386171931e+02 2.386171931e+02 6.247451579e+01 6.247451579e+01 2.876647829e+02 2.876647829e+02 1.38 1.148676482e+02 1.148676482e+02 2.191630054e+02 2.191630054e+02 5.539448406e+01 5.539448406e+01 2.651959506e+02 2.651959506e+02 1.40 1.050452074e+02 1.050452074e+02 2.008473621e+02 2.008473621e+02 5.031003265e+01 5.031003265e+01 2.439418210e+02 2.439418210e+02 1.42 9.576626032e+01 9.576626032e+01 1.836812334e+02 1.836812334e+02 4.547978561e+01 4.547978561e+01 2.239312543e+02 2.239312543e+02 1.44 8.704925715e+01 8.704925715e+01 1.676581234e+02 1.676581234e+02 4.090382843e+01 4.090382843e+01 2.051715588e+02 2.051715588e+02 1.46 7.890116199e+01 7.890116199e+01 1.527571857e+02 1.527571857e+02 3.660173746e+01 3.660173746e+01 1.876525777e+02 1.876525777e+02 1.48 7.131933730e+01 7.131933730e+01 1.389460477e+02 1.389460477e+02 3.258480533e+01 3.258480533e+01 1.713497084e+02 1.713497084e+02 1.50 6.429332408e+01 6.429332408e+01 1.261834054e+02 1.261834054e+02 2.885663861e+01 2.885663861e+01 1.562266877e+02 1.562266877e+02 1.52 5.780647320e+01 5.780647320e+01 1.144213438e+02 1.144213438e+02 2.541482546e+01 2.541482546e+01 1.422381738e+02 1.422381738e+02 1.54 5.183740816e+01 5.183740816e+01 1.036073707e+02 1.036073707e+02 2.225239522e+01 2.225239522e+01 1.293320850e+02 1.293320850e+02 1.56 4.636130740e+01 4.636130740e+01 9.368615792e+01 9.368615792e+01 1.935901130e+01 1.935901130e+01 1.174516509e+02 1.174516509e+02 1.58 4.135100780e+01 4.135100780e+01 8.460100335e+01 8.460100335e+01 1.672194139e+01 1.672194139e+01 1.065370948e+02 1.065370948e+02 1.60 3.677793763e+01 3.677793763e+01 7.629503389e+01 7.629503389e+01 1.432684593e+01 1.432684593e+01 9.652722416e+01 9.652722416e+01 1.62 3.261288983e+01 3.261288983e+01 6.871219593e+01 6.871219593e+01 1.215841524e+01 1.215841524e+01 8.736074139e+01 8.736074139e+01 1.64 2.882665072e+01 2.882665072e+01 6.179813674e+01 6.179813674e+01 1.020088014e+01 1.020088014e+01 7.897724068e+01 7.897724068e+01 1.66 2.539049961e+01 2.539049961e+01 5.550059435e+01 5.550059435e+01 8.438415268e+00 8.438415268e+00 7.131798914e+01 7.131798914e+01 1.68 2.227659517e+01 2.227659517e+01 4.976970876e+01 4.976970876e+01 6.855451987e+00 6.855451987e+00 6.432652081e+01 6.432652081e+01 1.70 1.945826431e+01 1.945826431e+01 4.455831869e+01 4.455831869e+01 5.436915312e+00 5.436915312e+00 5.794906889e+01 5.794906889e+01 1.72 1.691020767e+01 1.691020767e+01 3.982214966e+01 3.982214966e+01 4.168397060e+00 4.168397060e+00 5.213486058e+01 5.213486058e+01 1.74 1.460863599e+01 1.460863599e+01 3.551990069e+01 3.551990069e+01 3.036276652e+00 3.036276652e+00 4.683629775e+01 4.683629775e+01 1.76 1.253134881e+01 1.253134881e+01 3.161322468e+01 3.161322468e+01 2.027798637e+00 2.027798637e+00 4.200904335e+01 4.200904335e+01 1.78 1.065776679e+01 1.065776679e+01 2.806667970e+01 2.806667970e+01 1.131115429e+00 1.131115429e+00 3.761203214e+01 3.761203214e+01 1.80 8.968927324e+00 8.968927324e+00 2.484765860e+01 2.484765860e+01 3.353025391e-01 3.353025391e-01 3.360743609e+01 3.360743609e+01 1.82 7.447451025e+00 7.447451025e+00 2.192628591e+01 2.192628591e+01 -3.696481121e-01 -3.696481121e-01 2.996065664e+01 2.996065664e+01 1.84 6.077486832e+00 6.077486832e+00 1.927529139e+01 1.927529139e+01 -9.928512005e-01 -9.928512005e-01 2.664008976e+01 2.664008976e+01 1.86 4.844641326e+00 4.844641326e+00 1.686986440e+01 1.686986440e+01 -1.542563203e+00 -1.542563203e+00 2.361689530e+01 2.361689530e+01 1.88 3.735896897e+00 3.735896897e+00 1.468740694e+01 1.468740694e+01 -2.026226477e+00 -2.026226477e+00 2.086483428e+01 2.086483428e+01 1.90 2.739523384e+00 2.739523384e+00 1.270738190e+01 1.270738190e+01 -2.450518889e+00 -2.450518889e+00 1.836010044e+01 1.836010044e+01 1.92 1.844985912e+00 1.844985912e+00 1.091128590e+01 1.091128590e+01 -2.821407012e+00 -2.821407012e+00 1.608114661e+01 1.608114661e+01 1.94 1.042850509e+00 1.042850509e+00 9.282490220e+00 9.282490220e+00 -3.144201678e+00 -3.144201678e+00 1.400849666e+01 1.400849666e+01 1.96 3.246474424e-01 3.246474424e-01 7.806020306e+00 7.806020306e+00 -3.423642486e+00 -3.423642486e+00 1.212449177e+01 1.212449177e+01 1.98 -3.173154228e-01 -3.173154228e-01 6.468272404e+00 6.468272404e+00 -3.664016294e+00 -3.664016294e+00 1.041299539e+01 1.041299539e+01 2.00 -8.900463873e-01 -8.900463873e-01 5.256857242e+00 5.256857242e+00 -3.869214366e+00 -3.869214366e+00 8.859230946e+00 8.859230946e+00 2.02 -1.399930115e+00 -1.399930115e+00 4.160491457e+00 4.160491457e+00 -4.042767657e+00 -4.042767657e+00 7.449667244e+00 7.449667244e+00 2.04 -1.852782532e+00 -1.852782532e+00 3.168898761e+00 3.168898761e+00 -4.187879018e+00 -4.187879018e+00 6.171913585e+00 6.171913585e+00 2.06 -2.253900802e+00 -2.253900802e+00 2.272720095e+00 2.272720095e+00 -4.307452508e+00 -4.307452508e+00 5.014624000e+00 5.014624000e+00 2.08 -2.608108925e+00 -2.608108925e+00 1.463431808e+00 1.463431808e+00 -4.404120151e+00 -4.404120151e+00 3.967385588e+00 3.967385588e+00 2.10 -2.919799415e+00 -2.919799415e+00 7.332710407e-01 7.332710407e-01 -4.480266398e+00 -4.480266398e+00 3.020568035e+00 3.020568035e+00 2.12 -3.192971239e+00 -3.192971239e+00 7.516789712e-02 7.516789712e-02 -4.538050373e+00 -4.538050373e+00 2.165345132e+00 2.165345132e+00 2.14 -3.431264487e+00 -3.431264487e+00 -5.173163743e-01 -5.173163743e-01 -4.579426199e+00 -4.579426199e+00 1.393655451e+00 1.393655451e+00 2.16 -3.637992024e+00 -3.637992024e+00 -1.050001846e+00 -1.050001846e+00 -4.606161536e+00 -4.606161536e+00 6.981362323e-01 6.981362323e-01 2.18 -3.816168315e+00 -3.816168315e+00 -1.528066632e+00 -1.528066632e+00 -4.619854451e+00 -4.619854451e+00 7.206309083e-02 7.206309083e-02 2.20 -3.968535797e+00 -3.968535797e+00 -1.956225130e+00 -1.956225130e+00 -4.621948827e+00 -4.621948827e+00 -4.907051567e-01 -4.907051567e-01 2.22 -4.097588915e+00 -4.097588915e+00 -2.338793807e+00 -2.338793807e+00 -4.613748395e+00 -4.613748395e+00 -9.957768793e-01 -9.957768793e-01 2.24 -4.205596046e+00 -4.205596046e+00 -2.679724739e+00 -2.679724739e+00 -4.596429500e+00 -4.596429500e+00 -1.448273637e+00 -1.448273637e+00 2.26 -4.294619542e+00 -4.294619542e+00 -2.982636377e+00 -2.982636377e+00 -4.571052761e+00 -4.571052761e+00 -1.852872301e+00 -1.852872301e+00 2.28 -4.366533997e+00 -4.366533997e+00 -3.250841660e+00 -3.250841660e+00 -4.538573669e+00 -4.538573669e+00 -2.213843492e+00 -2.213843492e+00 2.30 -4.423042911e+00 -4.423042911e+00 -3.487373765e+00 -3.487373765e+00 -4.499852227e+00 -4.499852227e+00 -2.535086718e+00 -2.535086718e+00 2.32 -4.465693930e+00 -4.465693930e+00 -3.695009705e+00 -3.695009705e+00 -4.455661750e+00 -4.455661750e+00 -2.820162515e+00 -2.820162515e+00 2.34 -4.495892712e+00 -4.495892712e+00 -3.876291899e+00 -3.876291899e+00 -4.406696843e+00 -4.406696843e+00 -3.072321784e+00 -3.072321784e+00 2.36 -4.514915604e+00 -4.514915604e+00 -4.033547949e+00 -4.033547949e+00 -4.353580659e+00 -4.353580659e+00 -3.294532629e+00 -3.294532629e+00 2.38 -4.523921206e+00 -4.523921206e+00 -4.168908749e+00 -4.168908749e+00 -4.296871509e+00 -4.296871509e+00 -3.489504880e+00 -3.489504880e+00 2.40 -4.523960907e+00 -4.523960907e+00 -4.284325051e+00 -4.284325051e+00 -4.237068841e+00 -4.237068841e+00 -3.659687629e+00 -3.659687629e+00 2.42 -4.515988509e+00 -4.515988509e+00 -4.381582648e+00 -4.381582648e+00 -4.174618677e+00 -4.174618677e+00 -3.807232143e+00 -3.807232143e+00 2.44 -4.500869006e+00 -4.500869006e+00 -4.462316284e+00 -4.462316284e+00 -4.109918534e+00 -4.109918534e+00 -3.934095313e+00 -3.934095313e+00 2.46 -4.479386571e+00 -4.479386571e+00 -4.528022374e+00 -4.528022374e+00 -4.043321875e+00 -4.043321875e+00 -4.042076957e+00 -4.042076957e+00 2.48 -4.452251868e+00 -4.452251868e+00 -4.580070670e+00 -4.580070670e+00 -3.975142128e+00 -3.975142128e+00 -4.132832525e+00 -4.132832525e+00 2.50 -4.420108695e+00 -4.420108695e+00 -4.619714938e+00 -4.619714938e+00 -3.905656310e+00 -3.905656310e+00 -4.207884762e+00 -4.207884762e+00 2.52 -4.383540050e+00 -4.383540050e+00 -4.648102733e+00 -4.648102733e+00 -3.835108269e+00 -3.835108269e+00 -4.268634397e+00 -4.268634397e+00 2.54 -4.343073659e+00 -4.343073659e+00 -4.666284358e+00 -4.666284358e+00 -3.763711596e+00 -3.763711596e+00 -4.316369978e+00 -4.316369978e+00 2.56 -4.299187013e+00 -4.299187013e+00 -4.675221063e+00 -4.675221063e+00 -3.691652197e+00 -3.691652197e+00 -4.352276879e+00 -4.352276879e+00 2.58 -4.252311955e+00 -4.252311955e+00 -4.675792553e+00 -4.675792553e+00 -3.619090561e+00 -3.619090561e+00 -4.377445578e+00 -4.377445578e+00 2.60 -4.202838865e+00 -4.202838865e+00 -4.668803871e+00 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