# 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 = BrKLi2 # 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 2.500565614e+06 nan 1.28 1.907703567e+06 1.907703567e+06 1.30 1.461528823e+06 1.461528823e+06 1.32 1.124265857e+06 1.124265857e+06 1.34 8.682392768e+05 8.682392768e+05 1.36 6.730765663e+05 6.730765663e+05 1.38 5.237113433e+05 5.237113433e+05 1.40 4.089514369e+05 4.089514369e+05 1.42 3.204464022e+05 3.204464022e+05 1.44 2.519396131e+05 2.519396131e+05 1.46 1.987238446e+05 1.987238446e+05 1.48 1.572433262e+05 1.572433262e+05 1.50 1.248018428e+05 1.248018428e+05 1.52 9.934716204e+04 9.934716204e+04 1.54 7.931147223e+04 7.931147223e+04 1.56 6.349278602e+04 6.349278602e+04 1.58 5.096627712e+04 5.096627712e+04 1.60 4.101806735e+04 4.101806735e+04 1.62 3.309525646e+04 3.309525646e+04 1.64 2.676823910e+04 2.676823910e+04 1.66 2.170219477e+04 2.170219477e+04 1.68 1.763534682e+04 1.763534682e+04 1.70 1.436246543e+04 1.436246543e+04 1.72 1.172213049e+04 1.172213049e+04 1.74 9.587056389e+03 9.587056389e+03 1.76 7.856595155e+03 7.856595155e+03 1.78 6.450954329e+03 6.450954329e+03 1.80 5.306692903e+03 5.306692903e+03 1.82 4.373237583e+03 4.373237583e+03 1.84 3.610214949e+03 3.610214949e+03 1.86 2.985276682e+03 2.985276682e+03 1.88 2.472462543e+03 2.472462543e+03 1.90 2.050874311e+03 2.050874311e+03 1.92 1.703656046e+03 1.703656046e+03 1.94 1.417190798e+03 1.417190798e+03 1.96 1.180452658e+03 1.180452658e+03 1.98 9.844878986e+02 9.844878986e+02 2.00 8.220221019e+02 8.220221019e+02 2.02 6.871245863e+02 6.871245863e+02 2.04 5.749533963e+02 5.749533963e+02 2.06 4.815463429e+02 4.815463429e+02 2.08 4.036600581e+02 4.036600581e+02 2.10 3.386311707e+02 3.386311707e+02 2.12 2.842688590e+02 2.842688590e+02 2.14 2.387698497e+02 2.387698497e+02 2.16 2.006460840e+02 2.006460840e+02 2.18 1.686640644e+02 1.686640644e+02 2.20 1.418045296e+02 1.418045296e+02 2.22 1.192275950e+02 1.192275950e+02 2.24 1.002329577e+02 1.002329577e+02 2.26 8.423843656e+01 8.423843656e+01 2.28 7.075942654e+01 7.075942654e+01 2.30 5.939202281e+01 5.939202281e+01 2.32 4.979913816e+01 4.979913816e+01 2.34 4.170000951e+01 4.170000951e+01 2.36 3.485746764e+01 3.485746764e+01 2.38 2.907450458e+01 2.907450458e+01 2.40 2.418573509e+01 2.418573509e+01 2.42 2.005190996e+01 2.005190996e+01 2.44 1.655585943e+01 1.655585943e+01 2.46 1.359900297e+01 1.359900297e+01 2.48 1.109884467e+01 1.109884467e+01 2.50 8.984725281e+00 8.984725281e+00 2.52 7.198819897e+00 7.198819897e+00 2.54 5.691337420e+00 5.691337420e+00 2.56 4.420018185e+00 4.420018185e+00 2.58 3.349374306e+00 3.349374306e+00 2.60 2.448949039e+00 2.448949039e+00 2.62 1.692369664e+00 1.692369664e+00 2.64 1.058204489e+00 1.058204489e+00 2.66 5.281610016e-01 5.281610016e-01 2.68 8.648853891e-02 8.648853891e-02 2.70 -2.802032607e-01 -2.802032607e-01 2.72 -5.833041449e-01 -5.833041449e-01 2.74 -8.325051763e-01 -8.325051763e-01 2.76 -1.035933917e+00 -1.035933917e+00 2.78 -1.200746831e+00 -1.200746831e+00 2.80 -1.332949017e+00 -1.332949017e+00 2.82 -1.437633895e+00 -1.437633895e+00 2.84 -1.519134966e+00 -1.519134966e+00 2.86 -1.581147328e+00 -1.581147328e+00 2.88 -1.626807294e+00 -1.626807294e+00 2.90 -1.658771714e+00 -1.658771714e+00 2.92 -1.679306129e+00 -1.679306129e+00 2.94 -1.690331698e+00 -1.690331698e+00 2.96 -1.693687240e+00 -1.693687240e+00 2.98 -1.690733899e+00 -1.690733899e+00 3.00 -1.682403625e+00 -1.682403625e+00 3.02 -1.669624719e+00 -1.669624719e+00 3.04 -1.653354269e+00 -1.653354269e+00 3.06 -1.634176303e+00 -1.634176303e+00 3.08 -1.612640566e+00 -1.612640566e+00 3.10 -1.589205841e+00 -1.589205841e+00 3.12 -1.564278874e+00 -1.564278874e+00 3.14 -1.538196060e+00 -1.538196060e+00 3.16 -1.511234996e+00 -1.511234996e+00 3.18 -1.483624440e+00 -1.483624440e+00 3.20 -1.455552858e+00 -1.455552858e+00 3.22 -1.427234237e+00 -1.427234237e+00 3.24 -1.398739035e+00 -1.398739035e+00 3.26 -1.370161219e+00 -1.370161219e+00 3.28 -1.341593043e+00 -1.341593043e+00 3.30 -1.313112854e+00 -1.313112854e+00 3.32 -1.284788080e+00 -1.284788080e+00 3.34 -1.256677623e+00 -1.256677623e+00 3.36 -1.228834264e+00 -1.228834264e+00 3.38 -1.201297287e+00 -1.201297287e+00 3.40 -1.174117835e+00 -1.174117835e+00 3.42 -1.147335076e+00 -1.147335076e+00 3.44 -1.121321288e+00 -1.121321288e+00 3.46 -1.095730522e+00 -1.095730522e+00 3.48 -1.070583168e+00 -1.070583168e+00 3.50 -1.045905308e+00 -1.045905308e+00 3.52 -1.021732524e+00 -1.021732524e+00 3.54 -9.980956011e-01 -9.980956011e-01 3.56 -9.750207935e-01 -9.750207935e-01 3.58 -9.525299398e-01 -9.525299398e-01 3.60 -9.306400706e-01 -9.306400706e-01 3.62 -9.093636509e-01 -9.093636509e-01 3.64 -8.887086560e-01 -8.887086560e-01 3.66 -8.686786879e-01 -8.686786879e-01 3.68 -8.492731397e-01 -8.492731397e-01 3.70 -8.304874092e-01 -8.304874092e-01 3.72 -8.124743403e-01 -8.124743403e-01 3.74 -7.950687260e-01 -7.950687260e-01 3.76 -7.782138316e-01 -7.782138316e-01 3.78 -7.618974793e-01 -7.618974793e-01 3.80 -7.461044422e-01 -7.461044422e-01 3.82 -7.308169289e-01 -7.308169289e-01 3.84 -7.160150671e-01 -7.160150671e-01 3.86 -7.016773767e-01 -7.016773767e-01 3.88 -6.877922248e-01 -6.877922248e-01 3.90 -6.743977329e-01 -6.743977329e-01 3.92 -6.613847472e-01 -6.613847472e-01 3.94 -6.487317515e-01 -6.487317515e-01 3.96 -6.364165832e-01 -6.364165832e-01 3.98 -6.244175811e-01 -6.244175811e-01 4.00 -6.127138173e-01 -6.127138173e-01 4.02 -6.012852828e-01 -6.012852828e-01 4.04 -5.901130311e-01 -5.901130311e-01 4.06 -5.791792798e-01 -5.791792798e-01 4.08 -5.684674743e-01 -5.684674743e-01 4.10 -5.579623181e-01 -5.579623181e-01 4.12 -5.476497727e-01 -5.476497727e-01 4.14 -5.375170314e-01 -5.375170314e-01 4.16 -5.275524731e-01 -5.275524731e-01 4.18 -5.177455985e-01 -5.177455985e-01 4.20 -5.080869543e-01 -5.080869543e-01 4.22 -4.986476162e-01 -4.986476162e-01 4.24 -4.893478909e-01 -4.893478909e-01 4.26 -4.801539021e-01 -4.801539021e-01 4.28 -4.710629349e-01 -4.710629349e-01 4.30 -4.620723626e-01 -4.620723626e-01 4.32 -4.531863638e-01 -4.531863638e-01 4.34 -4.444442663e-01 -4.444442663e-01 4.36 -4.357839350e-01 -4.357839350e-01 4.38 -4.272047082e-01 -4.272047082e-01 4.40 -4.187056423e-01 -4.187056423e-01 4.42 -4.102855936e-01 -4.102855936e-01 4.44 -4.019432405e-01 -4.019432405e-01 4.46 -3.936784442e-01 -3.936784442e-01 4.48 -3.854894038e-01 -3.854894038e-01 4.50 -3.773728710e-01 -3.773728710e-01 4.52 -3.693271333e-01 -3.693271333e-01 4.54 -3.613504393e-01 -3.613504393e-01 4.56 -3.534410299e-01 -3.534410299e-01 4.58 -3.455971703e-01 -3.455971703e-01 4.60 -3.378171813e-01 -3.378171813e-01 4.62 -3.300994700e-01 -3.300994700e-01 4.64 -3.224425592e-01 -3.224425592e-01 4.66 -3.148451157e-01 -3.148451157e-01 4.68 -3.073059764e-01 -3.073059764e-01 4.70 -2.998241720e-01 -2.998241720e-01 4.72 -2.923989492e-01 -2.923989492e-01 4.74 -2.850297893e-01 -2.850297893e-01 4.76 -2.777180060e-01 -2.777180060e-01 4.78 -2.704827252e-01 -2.704827252e-01 4.80 -2.632995953e-01 -2.632995953e-01 4.82 -2.561697191e-01 -2.561697191e-01 4.84 -2.490943158e-01 -2.490943158e-01 4.86 -2.420750233e-01 -2.420750233e-01 4.88 -2.351136013e-01 -2.351136013e-01 4.90 -2.282120372e-01 -2.282120372e-01 4.92 -2.213725416e-01 -2.213725416e-01 4.94 -2.145979158e-01 -2.145979158e-01 4.96 -2.078970252e-01 -2.078970252e-01 4.98 -2.012647880e-01 -2.012647880e-01 5.00 -1.947044143e-01 -1.947044143e-01 5.02 -1.882192156e-01 -1.882192156e-01 5.04 -1.818126181e-01 -1.818126181e-01 5.06 -1.754881423e-01 -1.754881423e-01 5.08 -1.692493805e-01 -1.692493805e-01 5.10 -1.630999736e-01 -1.630999736e-01 5.12 -1.570435862e-01 -1.570435862e-01 5.14 -1.510838814e-01 -1.510838814e-01 5.16 -1.452244948e-01 -1.452244948e-01 5.18 -1.394690088e-01 -1.394690088e-01 5.20 -1.338209269e-01 -1.338209269e-01 5.22 -1.282836485e-01 -1.282836485e-01 5.24 -1.228659069e-01 -1.228659069e-01 5.26 -1.176321098e-01 -1.176321098e-01 5.28 -1.125082769e-01 -1.125082769e-01 5.30 -1.074983300e-01 -1.074983300e-01 5.32 -1.026058247e-01 -1.026058247e-01 5.34 -9.783398886e-02 -9.783398886e-02 5.36 -9.318571400e-02 -9.318571400e-02 5.38 -8.866354927e-02 -8.866354927e-02 5.40 -8.426969665e-02 -8.426969665e-02 5.42 -8.000600814e-02 -8.000600814e-02 5.44 -7.587398485e-02 -7.587398485e-02 5.46 -7.187477792e-02 -7.187477792e-02 5.48 -6.800919117e-02 -6.800919117e-02 5.50 -6.427768568e-02 -6.427768568e-02 5.52 -6.068038594e-02 -6.068038594e-02 5.54 -5.721708772e-02 -5.721708772e-02 5.56 -5.388726750e-02 -5.388726750e-02 5.58 -5.069009338e-02 -5.069009338e-02 5.60 -4.762443722e-02 -4.762443722e-02 5.62 -4.468888822e-02 -4.468888822e-02 5.64 -4.188176740e-02 -4.188176740e-02 5.66 -3.920114318e-02 -3.920114318e-02 5.68 -3.664484777e-02 -3.664484777e-02 5.70 -3.421049421e-02 -3.421049421e-02 5.72 -3.189549402e-02 -3.189549402e-02 5.74 -2.969707524e-02 -2.969707524e-02 5.76 -2.761230070e-02 -2.761230070e-02 5.78 -2.563808649e-02 -2.563808649e-02 5.80 -2.377122041e-02 -2.377122041e-02 5.82 -2.200839759e-02 -2.200839759e-02 5.84 -2.034619015e-02 -2.034619015e-02 5.86 -1.878110239e-02 -1.878110239e-02 5.88 -1.730958941e-02 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