# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = KNa2Rb # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 7.155330433e+02 7.155330433e+02 1.30 6.741715567e+02 6.741715567e+02 1.32 6.354901701e+02 6.354901701e+02 1.34 5.992873635e+02 5.992873635e+02 1.36 5.653796175e+02 5.653796175e+02 1.38 5.335970691e+02 5.335970691e+02 1.40 5.037896143e+02 5.037896143e+02 1.42 4.758181541e+02 4.758181541e+02 1.44 4.495527288e+02 4.495527288e+02 1.46 4.248757954e+02 4.248757954e+02 1.48 4.016793120e+02 4.016793120e+02 1.50 3.798633232e+02 3.798633232e+02 1.52 3.593341223e+02 3.593341223e+02 1.54 3.400068825e+02 3.400068825e+02 1.56 3.218038479e+02 3.218038479e+02 1.58 3.046512190e+02 3.046512190e+02 1.60 2.884823378e+02 2.884823378e+02 1.62 2.732333665e+02 2.732333665e+02 1.64 2.588448008e+02 2.588448008e+02 1.66 2.452612729e+02 2.452612729e+02 1.68 2.324330638e+02 2.324330638e+02 1.70 2.203124102e+02 2.203124102e+02 1.72 2.088562794e+02 2.088562794e+02 1.74 1.980241399e+02 1.980241399e+02 1.76 1.877783924e+02 1.877783924e+02 1.78 1.780836189e+02 1.780836189e+02 1.80 1.689070046e+02 1.689070046e+02 1.82 1.602188832e+02 1.602188832e+02 1.84 1.519904884e+02 1.519904884e+02 1.86 1.441961308e+02 1.441961308e+02 1.88 1.368106735e+02 1.368106735e+02 1.90 1.298113074e+02 1.298113074e+02 1.92 1.231771665e+02 1.231771665e+02 1.94 1.168878412e+02 1.168878412e+02 1.96 1.109243733e+02 1.109243733e+02 1.98 1.052689343e+02 1.052689343e+02 2.00 9.990395357e+01 9.990395357e+01 2.02 9.481464288e+01 9.481464288e+01 2.04 8.998551073e+01 8.998551073e+01 2.06 8.540359984e+01 8.540359984e+01 2.08 8.105525559e+01 8.105525559e+01 2.10 7.692760158e+01 7.692760158e+01 2.12 7.300919008e+01 7.300919008e+01 2.14 6.928863549e+01 6.928863549e+01 2.16 6.575519106e+01 6.575519106e+01 2.18 6.239863778e+01 6.239863778e+01 2.20 5.920954954e+01 5.920954954e+01 2.22 5.617890818e+01 5.617890818e+01 2.24 5.329822569e+01 5.329822569e+01 2.26 5.055918581e+01 5.055918581e+01 2.28 4.795445001e+01 4.795445001e+01 2.30 4.547698071e+01 4.547698071e+01 2.32 4.312011258e+01 4.312011258e+01 2.34 4.087836328e+01 4.087836328e+01 2.36 3.874586981e+01 3.874586981e+01 2.38 3.671717032e+01 3.671717032e+01 2.40 3.478717137e+01 3.478717137e+01 2.42 3.295111557e+01 3.295111557e+01 2.44 3.120455010e+01 3.120455010e+01 2.46 2.954329639e+01 2.954329639e+01 2.48 2.796342161e+01 2.796342161e+01 2.50 2.646113942e+01 2.646113942e+01 2.52 2.503259600e+01 2.503259600e+01 2.54 2.367496852e+01 2.367496852e+01 2.56 2.238507425e+01 2.238507425e+01 2.58 2.115982671e+01 2.115982671e+01 2.60 1.999615572e+01 1.999615572e+01 2.62 1.889128395e+01 1.889128395e+01 2.64 1.784259140e+01 1.784259140e+01 2.66 1.684743001e+01 1.684743001e+01 2.68 1.590324775e+01 1.590324775e+01 2.70 1.500731048e+01 1.500731048e+01 2.72 1.415752801e+01 1.415752801e+01 2.74 1.335165782e+01 1.335165782e+01 2.76 1.258715666e+01 1.258715666e+01 2.78 1.186232307e+01 1.186232307e+01 2.80 1.117476428e+01 1.117476428e+01 2.82 1.052275598e+01 1.052275598e+01 2.84 9.904538142e+00 9.904538142e+00 2.86 9.318263797e+00 9.318263797e+00 2.88 8.762177514e+00 8.762177514e+00 2.90 8.234613554e+00 8.234613554e+00 2.92 7.733994094e+00 7.733994094e+00 2.94 7.258827420e+00 7.258827420e+00 2.96 6.807706034e+00 6.807706034e+00 2.98 6.379304599e+00 6.379304599e+00 3.00 5.972377687e+00 5.972377687e+00 3.02 5.585757286e+00 5.585757286e+00 3.04 5.218350041e+00 5.218350041e+00 3.06 4.869119772e+00 4.869119772e+00 3.08 4.537107482e+00 4.537107482e+00 3.10 4.221454422e+00 4.221454422e+00 3.12 3.921331046e+00 3.921331046e+00 3.14 3.635965438e+00 3.635965438e+00 3.16 3.364639256e+00 3.364639256e+00 3.18 3.106664328e+00 3.106664328e+00 3.20 2.861417703e+00 2.861417703e+00 3.22 2.628346615e+00 2.628346615e+00 3.24 2.406855311e+00 2.406855311e+00 3.26 2.196443789e+00 2.196443789e+00 3.28 1.996685902e+00 1.996685902e+00 3.30 1.807122373e+00 1.807122373e+00 3.32 1.627318740e+00 1.627318740e+00 3.34 1.456862507e+00 1.456862507e+00 3.36 1.295360625e+00 1.295360625e+00 3.38 1.142437284e+00 1.142437284e+00 3.40 9.977320268e-01 9.977320268e-01 3.42 8.608981517e-01 8.608981517e-01 3.44 7.316014055e-01 7.316014055e-01 3.46 6.095189254e-01 6.095189254e-01 3.48 4.943384143e-01 4.943384143e-01 3.50 3.857575152e-01 3.857575152e-01 3.52 2.834833580e-01 2.834833580e-01 3.54 1.870653114e-01 1.870653114e-01 3.56 9.633130898e-02 9.633130898e-02 3.58 1.113479266e-02 1.113479266e-02 3.60 -6.882718412e-02 -6.882718412e-02 3.62 -1.441150063e-01 -1.441150063e-01 3.64 -2.145484795e-01 -2.145484795e-01 3.66 -2.803800863e-01 -2.803800863e-01 3.68 -3.418498779e-01 -3.418498779e-01 3.70 -3.991858328e-01 -3.991858328e-01 3.72 -4.526043125e-01 -4.526043125e-01 3.74 -5.023105034e-01 -5.023105034e-01 3.76 -5.484988509e-01 -5.484988509e-01 3.78 -5.913534875e-01 -5.913534875e-01 3.80 -6.310486574e-01 -6.310486574e-01 3.82 -6.677491390e-01 -6.677491390e-01 3.84 -7.016106682e-01 -7.016106682e-01 3.86 -7.327803607e-01 -7.327803607e-01 3.88 -7.613971345e-01 -7.613971345e-01 3.90 -7.875921323e-01 -7.875921323e-01 3.92 -8.114891407e-01 -8.114891407e-01 3.94 -8.332050065e-01 -8.332050065e-01 3.96 -8.528726870e-01 -8.528726870e-01 3.98 -8.706666313e-01 -8.706666313e-01 4.00 -8.865693190e-01 -8.865693190e-01 4.02 -9.006774912e-01 -9.006774912e-01 4.04 -9.130824148e-01 -9.130824148e-01 4.06 -9.238702839e-01 -9.238702839e-01 4.08 -9.331226006e-01 -9.331226006e-01 4.10 -9.409165316e-01 -9.409165316e-01 4.12 -9.473252410e-01 -9.473252410e-01 4.14 -9.524181981e-01 -9.524181981e-01 4.16 -9.562614587e-01 -9.562614587e-01 4.18 -9.589179218e-01 -9.589179218e-01 4.20 -9.604475611e-01 -9.604475611e-01 4.22 -9.609076318e-01 -9.609076318e-01 4.24 -9.603528552e-01 -9.603528552e-01 4.26 -9.588355821e-01 -9.588355821e-01 4.28 -9.564059356e-01 -9.564059356e-01 4.30 -9.531119375e-01 -9.531119375e-01 4.32 -9.490063649e-01 -9.490063649e-01 4.34 -9.441753127e-01 -9.441753127e-01 4.36 -9.386013626e-01 -9.386013626e-01 4.38 -9.323268334e-01 -9.323268334e-01 4.40 -9.253921504e-01 -9.253921504e-01 4.42 -9.178359220e-01 -9.178359220e-01 4.44 -9.096950192e-01 -9.096950192e-01 4.46 -9.010046505e-01 -9.010046505e-01 4.48 -8.917984334e-01 -8.917984334e-01 4.50 -8.821556888e-01 -8.821556888e-01 4.52 -8.720671004e-01 -8.720671004e-01 4.54 -8.615434546e-01 -8.615434546e-01 4.56 -8.506144842e-01 -8.506144842e-01 4.58 -8.393084155e-01 -8.393084155e-01 4.60 -8.276520602e-01 -8.276520602e-01 4.62 -8.156709059e-01 -8.156709059e-01 4.64 -8.033892052e-01 -8.033892052e-01 4.66 -7.908300627e-01 -7.908300627e-01 4.68 -7.780155199e-01 -7.780155199e-01 4.70 -7.649666373e-01 -7.649666373e-01 4.72 -7.517035746e-01 -7.517035746e-01 4.74 -7.382456669e-01 -7.382456669e-01 4.76 -7.246114979e-01 -7.246114979e-01 4.78 -7.108189693e-01 -7.108189693e-01 4.80 -6.968853666e-01 -6.968853666e-01 4.82 -6.828274200e-01 -6.828274200e-01 4.84 -6.686613613e-01 -6.686613613e-01 4.86 -6.544029760e-01 -6.544029760e-01 4.88 -6.400676508e-01 -6.400676508e-01 4.90 -6.256704155e-01 -6.256704155e-01 4.92 -6.112259807e-01 -6.112259807e-01 4.94 -5.967487698e-01 -5.967487698e-01 4.96 -5.822529464e-01 -5.822529464e-01 4.98 -5.677524361e-01 -5.677524361e-01 5.00 -5.532609440e-01 -5.532609440e-01 5.02 -5.387919675e-01 -5.387919675e-01 5.04 -5.243588034e-01 -5.243588034e-01 5.06 -5.099745524e-01 -5.099745524e-01 5.08 -4.956521178e-01 -4.956521178e-01 5.10 -4.814042018e-01 -4.814042018e-01 5.12 -4.672432971e-01 -4.672432971e-01 5.14 -4.531816762e-01 -4.531816762e-01 5.16 -4.392313776e-01 -4.392313776e-01 5.18 -4.254041895e-01 -4.254041895e-01 5.20 -4.117116312e-01 -4.117116312e-01 5.22 -3.981649336e-01 -3.981649336e-01 5.24 -3.847750175e-01 -3.847750175e-01 5.26 -3.715524715e-01 -3.715524715e-01 5.28 -3.585075292e-01 -3.585075292e-01 5.30 -3.456500460e-01 -3.456500460e-01 5.32 -3.329894763e-01 -3.329894763e-01 5.34 -3.205348511e-01 -3.205348511e-01 5.36 -3.082947559e-01 -3.082947559e-01 5.38 -2.962773103e-01 -2.962773103e-01 5.40 -2.844901483e-01 -2.844901483e-01 5.42 -2.729404002e-01 -2.729404002e-01 5.44 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