# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al # implementation = 2020--Starikov-S--Si-Au-Al--LAMMPS--ipr1 # composition = AlAu # 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 1.977243926e+02 1.977243926e+02 nan nan 0.86 nan nan nan nan 1.818081541e+02 1.818081541e+02 nan nan 0.88 nan nan nan nan 1.677503927e+02 1.677503927e+02 nan nan 0.90 nan nan nan nan 1.553310059e+02 1.553310059e+02 nan nan 0.92 nan nan nan nan 1.443495841e+02 1.443495841e+02 nan nan 0.94 2.220167685e+02 2.220167685e+02 nan nan 1.346142408e+02 1.346142408e+02 nan nan 0.96 2.058708532e+02 2.058708532e+02 nan nan 1.259441387e+02 1.259441387e+02 nan nan 0.98 1.912673656e+02 1.912673656e+02 nan nan 1.182965871e+02 1.182965871e+02 nan nan 1.00 1.780260846e+02 1.780260846e+02 nan nan 1.115190340e+02 1.115190340e+02 nan nan 1.02 1.660420349e+02 1.660420349e+02 nan nan 1.054669036e+02 1.054669036e+02 nan nan 1.04 1.552146416e+02 1.552146416e+02 nan nan 1.000597606e+02 1.000597606e+02 nan nan 1.06 1.454581592e+02 1.454581592e+02 nan nan 9.524183131e+01 9.524183131e+01 nan nan 1.08 1.366185650e+02 1.366185650e+02 1.931476876e+02 1.931476876e+02 9.093176700e+01 9.093176700e+01 2.145244160e+02 2.145244160e+02 1.10 1.287102662e+02 1.287102662e+02 1.817248177e+02 1.817248177e+02 8.708044474e+01 8.708044474e+01 2.015116634e+02 2.015116634e+02 1.12 1.216134796e+02 1.216134796e+02 1.708351259e+02 1.708351259e+02 8.312012828e+01 8.312012828e+01 1.894834920e+02 1.894834920e+02 1.14 1.152566379e+02 1.152566379e+02 1.609724020e+02 1.609724020e+02 7.961761977e+01 7.961761977e+01 1.784698914e+02 1.784698914e+02 1.16 1.095379388e+02 1.095379388e+02 1.517206297e+02 1.517206297e+02 7.621786343e+01 7.621786343e+01 1.684028601e+02 1.684028601e+02 1.18 1.043539854e+02 1.043539854e+02 1.430620459e+02 1.430620459e+02 7.294733620e+01 7.294733620e+01 1.592438315e+02 1.592438315e+02 1.20 9.966566078e+01 9.966566078e+01 1.349596665e+02 1.349596665e+02 6.983537138e+01 6.983537138e+01 1.508780809e+02 1.508780809e+02 1.22 9.545027495e+01 9.545027495e+01 1.274047940e+02 1.274047940e+02 6.691133694e+01 6.691133694e+01 1.432651783e+02 1.432651783e+02 1.24 9.166546198e+01 9.166546198e+01 1.204232915e+02 1.204232915e+02 6.422079161e+01 6.422079161e+01 1.361900962e+02 1.361900962e+02 1.26 8.825126828e+01 8.825126828e+01 1.139919232e+02 1.139919232e+02 6.179190216e+01 6.179190216e+01 1.297608076e+02 1.297608076e+02 1.28 8.478107621e+01 8.478107621e+01 1.082267081e+02 1.082267081e+02 5.969710485e+01 5.969710485e+01 1.238248874e+02 1.238248874e+02 1.30 8.174305106e+01 8.174305106e+01 1.030456770e+02 1.030456770e+02 5.788618278e+01 5.788618278e+01 1.183269858e+02 1.183269858e+02 1.32 7.875523902e+01 7.875523902e+01 9.839198398e+01 9.839198398e+01 5.633258899e+01 5.633258899e+01 1.132385655e+02 1.132385655e+02 1.34 7.584300290e+01 7.584300290e+01 9.419565644e+01 9.419565644e+01 5.500685574e+01 5.500685574e+01 1.084461587e+02 1.084461587e+02 1.36 7.304263416e+01 7.304263416e+01 9.041508626e+01 9.041508626e+01 5.388457453e+01 5.388457453e+01 1.040078302e+02 1.040078302e+02 1.38 7.037893088e+01 7.037893088e+01 8.701913900e+01 8.701913900e+01 5.294548653e+01 5.294548653e+01 9.987726510e+01 9.987726510e+01 1.40 6.786713940e+01 6.786713940e+01 8.397469742e+01 8.397469742e+01 5.217123607e+01 5.217123607e+01 9.603592421e+01 9.603592421e+01 1.42 6.555381589e+01 6.555381589e+01 8.123560741e+01 8.123560741e+01 5.153817791e+01 5.153817791e+01 9.245524923e+01 9.245524923e+01 1.44 6.343934112e+01 6.343934112e+01 7.875924878e+01 7.875924878e+01 5.102293210e+01 5.102293210e+01 8.911969102e+01 8.911969102e+01 1.46 6.153815135e+01 6.153815135e+01 7.651412173e+01 7.651412173e+01 5.060029624e+01 5.060029624e+01 8.601394345e+01 8.601394345e+01 1.48 5.984845709e+01 5.984845709e+01 7.449055644e+01 7.449055644e+01 5.026188122e+01 5.026188122e+01 8.315053109e+01 8.315053109e+01 1.50 5.835760100e+01 5.835760100e+01 7.267815130e+01 7.267815130e+01 5.000273021e+01 5.000273021e+01 8.053458647e+01 8.053458647e+01 1.52 5.705668539e+01 5.705668539e+01 7.104542152e+01 7.104542152e+01 4.981156405e+01 4.981156405e+01 7.816605462e+01 7.816605462e+01 1.54 5.592440326e+01 5.592440326e+01 6.955538551e+01 6.955538551e+01 4.967207508e+01 4.967207508e+01 7.602445939e+01 7.602445939e+01 1.56 5.494486101e+01 5.494486101e+01 6.811723779e+01 6.811723779e+01 4.957224847e+01 4.957224847e+01 7.409579972e+01 7.409579972e+01 1.58 5.409825817e+01 5.409825817e+01 6.669376488e+01 6.669376488e+01 4.950078818e+01 4.950078818e+01 7.235205612e+01 7.235205612e+01 1.60 5.336386156e+01 5.336386156e+01 6.541361690e+01 6.541361690e+01 4.945267012e+01 4.945267012e+01 7.076294683e+01 7.076294683e+01 1.62 5.272708583e+01 5.272708583e+01 6.417571520e+01 6.417571520e+01 4.326061025e+01 4.326061025e+01 6.931312964e+01 6.931312964e+01 1.64 5.217755892e+01 5.217755892e+01 6.298897560e+01 6.298897560e+01 3.647151767e+01 3.647151767e+01 6.799316739e+01 6.799316739e+01 1.66 5.170699770e+01 5.170699770e+01 6.185986395e+01 6.185986395e+01 3.099276448e+01 3.099276448e+01 6.678245184e+01 6.678245184e+01 1.68 5.130264189e+01 5.130264189e+01 6.078987747e+01 6.078987747e+01 2.641335581e+01 2.641335581e+01 6.568490587e+01 6.568490587e+01 1.70 5.095806688e+01 5.095806688e+01 5.977903799e+01 5.977903799e+01 2.250572458e+01 2.250572458e+01 6.467765067e+01 6.467765067e+01 1.72 5.066872190e+01 5.066872190e+01 5.882188011e+01 5.882188011e+01 1.923184202e+01 1.923184202e+01 6.374788893e+01 6.374788893e+01 1.74 5.042571685e+01 5.042571685e+01 5.791595930e+01 5.791595930e+01 1.561995666e+01 1.561995666e+01 6.275339165e+01 6.275339165e+01 1.76 5.021983038e+01 5.021983038e+01 5.706655461e+01 5.706655461e+01 1.164911271e+01 1.164911271e+01 6.192915420e+01 6.192915420e+01 1.78 5.004417643e+01 5.004417643e+01 5.628227620e+01 5.628227620e+01 8.506393508e+00 8.506393508e+00 6.111237749e+01 6.111237749e+01 1.80 4.989443449e+01 4.989443449e+01 5.556781090e+01 5.556781090e+01 6.012328323e+00 6.012328323e+00 6.031277022e+01 6.031277022e+01 1.82 4.917101939e+01 4.917101939e+01 5.491940316e+01 5.491940316e+01 4.040141161e+00 4.040141161e+00 5.953799722e+01 5.953799722e+01 1.84 4.134382402e+01 4.134382402e+01 5.433043919e+01 5.433043919e+01 2.463107608e+00 2.463107608e+00 5.879161151e+01 5.879161151e+01 1.86 3.504481967e+01 3.504481967e+01 5.379810022e+01 5.379810022e+01 1.217540549e+00 1.217540549e+00 5.807630974e+01 5.807630974e+01 1.88 3.006025170e+01 3.006025170e+01 5.332150832e+01 5.332150832e+01 2.305797717e-01 2.305797717e-01 5.739208410e+01 5.739208410e+01 1.90 2.611669189e+01 2.611669189e+01 5.289738584e+01 5.289738584e+01 -5.535806846e-01 -5.535806846e-01 5.674047021e+01 5.674047021e+01 1.92 2.293364758e+01 2.293364758e+01 5.251916390e+01 5.251916390e+01 -1.182247654e+00 -1.182247654e+00 5.612117930e+01 5.612117930e+01 1.94 2.030352190e+01 2.030352190e+01 5.218021426e+01 5.218021426e+01 -1.697799801e+00 -1.697799801e+00 5.553458779e+01 5.553458779e+01 1.96 1.808338291e+01 1.808338291e+01 5.187466727e+01 5.187466727e+01 -2.143335841e+00 -2.143335841e+00 5.498132585e+01 5.498132585e+01 1.98 1.488338598e+01 1.488338598e+01 5.159682846e+01 5.159682846e+01 -2.557471061e+00 -2.557471061e+00 5.446510830e+01 5.446510830e+01 2.00 1.162625136e+01 1.162625136e+01 4.493547999e+01 4.493547999e+01 -2.712471173e+00 -2.712471173e+00 5.398861059e+01 5.398861059e+01 2.02 8.949778644e+00 8.949778644e+00 3.849402558e+01 3.849402558e+01 -2.836331231e+00 -2.836331231e+00 5.355054331e+01 5.355054331e+01 2.04 6.739099455e+00 6.739099455e+00 3.312361494e+01 3.312361494e+01 -2.945608590e+00 -2.945608590e+00 4.952257534e+01 4.952257534e+01 2.06 4.907742880e+00 4.907742880e+00 2.874422166e+01 2.874422166e+01 -3.039485172e+00 -3.039485172e+00 4.335037446e+01 4.335037446e+01 2.08 3.401196646e+00 3.401196646e+00 2.524579231e+01 2.524579231e+01 -3.116466240e+00 -3.116466240e+00 3.814041032e+01 3.814041032e+01 2.10 2.198177976e+00 2.198177976e+00 2.195939457e+01 2.195939457e+01 -3.178424390e+00 -3.178424390e+00 3.367300168e+01 3.367300168e+01 2.12 1.247984923e+00 1.247984923e+00 1.810041931e+01 1.810041931e+01 -3.228772646e+00 -3.228772646e+00 2.916713688e+01 2.916713688e+01 2.14 4.990093465e-01 4.990093465e-01 1.494704607e+01 1.494704607e+01 -3.271134912e+00 -3.271134912e+00 2.398010201e+01 2.398010201e+01 2.16 -9.190957839e-02 -9.190957839e-02 1.227936829e+01 1.227936829e+01 -3.307713383e+00 -3.307713383e+00 1.967262664e+01 1.967262664e+01 2.18 -5.628494536e-01 -5.628494536e-01 9.940448254e+00 9.940448254e+00 -3.339490180e+00 -3.339490180e+00 1.615277651e+01 1.615277651e+01 2.20 -9.518598912e-01 -9.518598912e-01 7.850409186e+00 7.850409186e+00 -3.366694454e+00 -3.366694454e+00 1.329945406e+01 1.329945406e+01 2.22 -1.285840588e+00 -1.285840588e+00 6.020994178e+00 6.020994178e+00 -3.390811931e+00 -3.390811931e+00 1.098663688e+01 1.098663688e+01 2.24 -1.589675927e+00 -1.589675927e+00 4.447094969e+00 4.447094969e+00 -3.411879486e+00 -3.411879486e+00 9.082934970e+00 9.082934970e+00 2.26 -1.885619097e+00 -1.885619097e+00 3.123040516e+00 3.123040516e+00 -3.430000021e+00 -3.430000021e+00 7.481865714e+00 7.481865714e+00 2.28 -2.189109095e+00 -2.189109095e+00 2.042480151e+00 2.042480151e+00 -3.445473891e+00 -3.445473891e+00 6.102227653e+00 6.102227653e+00 2.30 -2.511865884e+00 -2.511865884e+00 1.188850465e+00 1.188850465e+00 -3.458675630e+00 -3.458675630e+00 4.892653920e+00 4.892653920e+00 2.32 -2.865150242e+00 -2.865150242e+00 5.247180148e-01 5.247180148e-01 -3.470176742e+00 -3.470176742e+00 3.818945010e+00 3.818945010e+00 2.34 -3.188548147e+00 -3.188548147e+00 3.160121128e-03 3.160121127e-03 -3.480846703e+00 -3.480846703e+00 2.867130415e+00 2.867130415e+00 2.36 -3.324902944e+00 -3.324902944e+00 -4.174094292e-01 -4.174094292e-01 -3.491604068e+00 -3.491604068e+00 2.019068338e+00 2.019068338e+00 2.38 -3.450706835e+00 -3.450706835e+00 -7.733371270e-01 -7.733371270e-01 -3.502777117e+00 -3.502777117e+00 1.261867514e+00 1.261867514e+00 2.40 -3.566363187e+00 -3.566363187e+00 -1.103391155e+00 -1.103391155e+00 -3.519007518e+00 -3.519007518e+00 5.785458632e-01 5.785458632e-01 2.42 -3.656764656e+00 -3.656764656e+00 -1.399272932e+00 -1.399272932e+00 -3.528670222e+00 -3.528670222e+00 -2.035527738e-02 -2.035527738e-02 2.44 -3.728895438e+00 -3.728895438e+00 -1.666454049e+00 -1.666454049e+00 -3.533326839e+00 -3.533326839e+00 -5.505224991e-01 -5.505224991e-01 2.46 -3.787753851e+00 -3.787753851e+00 -1.913902162e+00 -1.913902162e+00 -3.533680521e+00 -3.533680521e+00 -1.020126397e+00 -1.020126397e+00 2.48 -3.835058780e+00 -3.835058780e+00 -2.146240604e+00 -2.146240604e+00 -3.530042635e+00 -3.530042635e+00 -1.435066356e+00 -1.435066356e+00 2.50 -3.871773835e+00 -3.871773835e+00 -2.370206962e+00 -2.370206962e+00 -3.523415664e+00 -3.523415664e+00 -1.802147198e+00 -1.802147198e+00 2.52 -3.898171431e+00 -3.898171431e+00 -2.589272381e+00 -2.589272381e+00 -3.514010207e+00 -3.514010207e+00 -2.125765983e+00 -2.125765983e+00 2.54 -3.914863989e+00 -3.914863989e+00 -2.796557563e+00 -2.796557563e+00 -3.502844821e+00 -3.502844821e+00 -2.413163493e+00 -2.413163493e+00 2.56 -3.923500089e+00 -3.923500089e+00 -2.991867752e+00 -2.991867752e+00 -3.479949144e+00 -3.479949144e+00 -2.670566086e+00 -2.670566086e+00 2.58 -3.924922909e+00 -3.924922909e+00 -3.176034797e+00 -3.176034797e+00 -3.446352350e+00 -3.446352350e+00 -2.896741853e+00 -2.896741853e+00 2.60 -3.920000889e+00 -3.920000889e+00 -3.352137832e+00 -3.352137832e+00 -3.411750544e+00 -3.411750544e+00 -3.098003611e+00 -3.098003611e+00 2.62 -3.909835478e+00 -3.909835478e+00 -3.523763319e+00 -3.523763319e+00 -3.376082350e+00 -3.376082350e+00 -3.279997454e+00 -3.279997454e+00 2.64 -3.895784038e+00 -3.895784038e+00 -3.694524615e+00 -3.694524615e+00 -3.339334692e+00 -3.339334692e+00 -3.447634979e+00 -3.447634979e+00 2.66 -3.879112133e+00 -3.879112133e+00 -3.779159723e+00 -3.779159723e+00 -3.301652023e+00 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