# 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 = Id2KRb # 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 nan nan 1.30 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 nan nan 1.40 5.004947893e+06 5.004947893e+06 1.42 4.049496133e+06 4.049496133e+06 1.44 3.286066287e+06 3.286066287e+06 1.46 2.674169032e+06 2.674169032e+06 1.48 2.182243504e+06 2.182243504e+06 1.50 1.785604897e+06 1.785604897e+06 1.52 1.464882428e+06 1.464882428e+06 1.54 1.204824351e+06 1.204824351e+06 1.56 9.933860279e+05 9.933860279e+05 1.58 8.210249159e+05 8.210249159e+05 1.60 6.801588931e+05 6.801588931e+05 1.62 5.647459373e+05 5.647459373e+05 1.64 4.699568562e+05 4.699568562e+05 1.66 3.919219534e+05 3.919219534e+05 1.68 3.275319398e+05 3.275319398e+05 1.70 2.742811507e+05 2.742811507e+05 1.72 2.301460105e+05 2.301460105e+05 1.74 1.934880187e+05 1.934880187e+05 1.76 1.629768668e+05 1.629768668e+05 1.78 1.375301499e+05 1.375301499e+05 1.80 1.162651427e+05 1.162651427e+05 1.82 9.846033576e+04 9.846033576e+04 1.84 8.352447815e+04 8.352447815e+04 1.86 7.097213771e+04 7.097213771e+04 1.88 6.040395702e+04 6.040395702e+04 1.90 5.149072571e+04 5.149072571e+04 1.92 4.396035064e+04 4.396035064e+04 1.94 3.758760047e+04 3.758760047e+04 1.96 3.218568142e+04 3.218568142e+04 1.98 2.759937584e+04 2.759937584e+04 2.00 2.369949765e+04 2.369949765e+04 2.02 2.037821663e+04 2.037821663e+04 2.04 1.754548548e+04 1.754548548e+04 2.06 1.512591483e+04 1.512591483e+04 2.08 1.305630773e+04 1.305630773e+04 2.10 1.128359112e+04 1.128359112e+04 2.12 9.763121192e+03 9.763121192e+03 2.14 8.457268709e+03 8.457268709e+03 2.16 7.334300679e+03 7.334300679e+03 2.18 6.367379792e+03 6.367379792e+03 2.20 5.533784189e+03 5.533784189e+03 2.22 4.814263085e+03 4.814263085e+03 2.24 4.192482595e+03 4.192482595e+03 2.26 3.654549645e+03 3.654549645e+03 2.28 3.188622078e+03 3.188622078e+03 2.30 2.784618351e+03 2.784618351e+03 2.32 2.433936759e+03 2.433936759e+03 2.34 2.129221438e+03 2.129221438e+03 2.36 1.864172884e+03 1.864172884e+03 2.38 1.633396678e+03 1.633396678e+03 2.40 1.432265703e+03 1.432265703e+03 2.42 1.256813001e+03 1.256813001e+03 2.44 1.103611518e+03 1.103611518e+03 2.46 9.697182410e+02 9.697182410e+02 2.48 8.525970229e+02 8.525970229e+02 2.50 7.500594320e+02 7.500594320e+02 2.52 6.602149251e+02 6.602149251e+02 2.54 5.814302211e+02 5.814302211e+02 2.56 5.122878646e+02 5.122878646e+02 2.58 4.515615504e+02 4.515615504e+02 2.60 3.981870095e+02 3.981870095e+02 2.62 3.512414637e+02 3.512414637e+02 2.64 3.099235543e+02 3.099235543e+02 2.66 2.735329577e+02 2.735329577e+02 2.68 2.414615706e+02 2.414615706e+02 2.70 2.131793883e+02 2.131793883e+02 2.72 1.882240564e+02 1.882240564e+02 2.74 1.661918768e+02 1.661918768e+02 2.76 1.467300591e+02 1.467300591e+02 2.78 1.295299515e+02 1.295299515e+02 2.80 1.143222637e+02 1.143222637e+02 2.82 1.008704085e+02 1.008704085e+02 2.84 8.896567824e+01 8.896567824e+01 2.86 7.842566394e+01 7.842566394e+01 2.88 6.909142541e+01 6.909142541e+01 2.90 6.082233242e+01 6.082233242e+01 2.92 5.349634832e+01 5.349634832e+01 2.94 4.700261686e+01 4.700261686e+01 2.96 4.124539748e+01 4.124539748e+01 2.98 3.614030840e+01 3.614030840e+01 3.00 3.161292801e+01 3.161292801e+01 3.02 2.759757539e+01 2.759757539e+01 3.04 2.403624633e+01 2.403624633e+01 3.06 2.087766986e+01 2.087766986e+01 3.08 1.807651961e+01 1.807651961e+01 3.10 1.559275153e+01 1.559275153e+01 3.12 1.339085830e+01 1.339085830e+01 3.14 1.143941926e+01 1.143941926e+01 3.16 9.710617907e+00 9.710617907e+00 3.18 8.179670601e+00 8.179670601e+00 3.20 6.824911471e+00 6.824911471e+00 3.22 5.626650789e+00 5.626650789e+00 3.24 4.567708887e+00 4.567708887e+00 3.26 3.632778956e+00 3.632778956e+00 3.28 2.808266569e+00 2.808266569e+00 3.30 2.082091531e+00 2.082091531e+00 3.32 1.443903977e+00 1.443903977e+00 3.34 8.836651497e-01 8.836651497e-01 3.36 3.929383547e-01 3.929383547e-01 3.38 -3.582901038e-02 -3.582901038e-02 3.40 -4.093632523e-01 -4.093632523e-01 3.42 -7.336576460e-01 -7.336576460e-01 3.44 -1.014057889e+00 -1.014057889e+00 3.46 -1.255334523e+00 -1.255334523e+00 3.48 -1.461747512e+00 -1.461747512e+00 3.50 -1.637103953e+00 -1.637103953e+00 3.52 -1.784800603e+00 -1.784800603e+00 3.54 -1.907897404e+00 -1.907897404e+00 3.56 -2.009130086e+00 -2.009130086e+00 3.58 -2.090950031e+00 -2.090950031e+00 3.60 -2.155589492e+00 -2.155589492e+00 3.62 -2.205051243e+00 -2.205051243e+00 3.64 -2.241041963e+00 -2.241041963e+00 3.66 -2.265159878e+00 -2.265159878e+00 3.68 -2.279007376e+00 -2.279007376e+00 3.70 -2.283694902e+00 -2.283694902e+00 3.72 -2.280375620e+00 -2.280375620e+00 3.74 -2.270105924e+00 -2.270105924e+00 3.76 -2.253836406e+00 -2.253836406e+00 3.78 -2.232420471e+00 -2.232420471e+00 3.80 -2.206584218e+00 -2.206584218e+00 3.82 -2.177037674e+00 -2.177037674e+00 3.84 -2.144413957e+00 -2.144413957e+00 3.86 -2.109255220e+00 -2.109255220e+00 3.88 -2.072042620e+00 -2.072042620e+00 3.90 -2.033201616e+00 -2.033201616e+00 3.92 -1.993106830e+00 -1.993106830e+00 3.94 -1.952069968e+00 -1.952069968e+00 3.96 -1.910359115e+00 -1.910359115e+00 3.98 -1.868265692e+00 -1.868265692e+00 4.00 -1.826000256e+00 -1.826000256e+00 4.02 -1.783744298e+00 -1.783744298e+00 4.04 -1.741650910e+00 -1.741650910e+00 4.06 -1.699844526e+00 -1.699844526e+00 4.08 -1.658432518e+00 -1.658432518e+00 4.10 -1.617502191e+00 -1.617502191e+00 4.12 -1.577121869e+00 -1.577121869e+00 4.14 -1.537344933e+00 -1.537344933e+00 4.16 -1.498211886e+00 -1.498211886e+00 4.18 -1.459752241e+00 -1.459752241e+00 4.20 -1.421986239e+00 -1.421986239e+00 4.22 -1.384926382e+00 -1.384926382e+00 4.24 -1.348578812e+00 -1.348578812e+00 4.26 -1.312944512e+00 -1.312944512e+00 4.28 -1.278020362e+00 -1.278020362e+00 4.30 -1.243800039e+00 -1.243800039e+00 4.32 -1.210281532e+00 -1.210281532e+00 4.34 -1.177496268e+00 -1.177496268e+00 4.36 -1.145372681e+00 -1.145372681e+00 4.38 -1.113899855e+00 -1.113899855e+00 4.40 -1.083066143e+00 -1.083066143e+00 4.42 -1.052859442e+00 -1.052859442e+00 4.44 -1.023267410e+00 -1.023267410e+00 4.46 -9.942776273e-01 -9.942776273e-01 4.48 -9.658777072e-01 -9.658777072e-01 4.50 -9.382760112e-01 -9.382760112e-01 4.52 -9.112707664e-01 -9.112707664e-01 4.54 -8.847643574e-01 -8.847643574e-01 4.56 -8.587544540e-01 -8.587544540e-01 4.58 -8.332375728e-01 -8.332375728e-01 4.60 -8.082092338e-01 -8.082092338e-01 4.62 -7.836641083e-01 -7.836641083e-01 4.64 -7.595961576e-01 -7.595961576e-01 4.66 -7.359987638e-01 -7.359987638e-01 4.68 -7.128648538e-01 -7.128648538e-01 4.70 -6.901870169e-01 -6.901870169e-01 4.72 -6.679576152e-01 -6.679576152e-01 4.74 -6.461688881e-01 -6.461688881e-01 4.76 -6.248130510e-01 -6.248130510e-01 4.78 -6.038823873e-01 -6.038823873e-01 4.80 -5.833693341e-01 -5.833693341e-01 4.82 -5.632665548e-01 -5.632665548e-01 4.84 -5.435667944e-01 -5.435667944e-01 4.86 -5.242636652e-01 -5.242636652e-01 4.88 -5.053509379e-01 -5.053509379e-01 4.90 -4.868228612e-01 -4.868228612e-01 4.92 -4.686742036e-01 -4.686742036e-01 4.94 -4.509002864e-01 -4.509002864e-01 4.96 -4.334962573e-01 -4.334962573e-01 4.98 -4.164573997e-01 -4.164573997e-01 5.00 -3.997810552e-01 -3.997810552e-01 5.02 -3.834672354e-01 -3.834672354e-01 5.04 -3.675141462e-01 -3.675141462e-01 5.06 -3.519205643e-01 -3.519205643e-01 5.08 -3.366858077e-01 -3.366858077e-01 5.10 -3.218096977e-01 -3.218096977e-01 5.12 -3.072925129e-01 -3.072925129e-01 5.14 -2.931349369e-01 -2.931349369e-01 5.16 -2.793379987e-01 -2.793379987e-01 5.18 -2.659018176e-01 -2.659018176e-01 5.20 -2.528280314e-01 -2.528280314e-01 5.22 -2.401197164e-01 -2.401197164e-01 5.24 -2.277785568e-01 -2.277785568e-01 5.26 -2.158062251e-01 -2.158062251e-01 5.28 -2.042043039e-01 -2.042043039e-01 5.30 -1.929742080e-01 -1.929742080e-01 5.32 -1.821171090e-01 -1.821171090e-01 5.34 -1.716338623e-01 -1.716338623e-01 5.36 -1.615249376e-01 -1.615249376e-01 5.38 -1.517903557e-01 -1.517903557e-01 5.40 -1.424296291e-01 -1.424296291e-01 5.42 -1.334417111e-01 -1.334417111e-01 5.44 -1.248249505e-01 -1.248249505e-01 5.46 -1.165770555e-01 -1.165770555e-01 5.48 -1.086950646e-01 -1.086950646e-01 5.50 -1.011753272e-01 -1.011753272e-01 5.52 -9.401349195e-02 -9.401349195e-02 5.54 -8.720450416e-02 -8.720450416e-02 5.56 -8.074261189e-02 -8.074261189e-02 5.58 -7.462138013e-02 -7.462138013e-02 5.60 -6.883371296e-02 -6.883371296e-02 5.62 -6.337188317e-02 -6.337188317e-02 5.64 -5.822756869e-02 -5.822756869e-02 5.66 -5.339189505e-02 -5.339189505e-02 5.68 -4.885548340e-02 -4.885548340e-02 5.70 -4.460850293e-02 -4.460850293e-02 5.72 -4.064072707e-02 -4.064072707e-02 5.74 -3.694159255e-02 -3.694159255e-02 5.76 -3.350026037e-02 -3.350026037e-02 5.78 -3.030567783e-02 -3.030567783e-02 5.80 -2.734664091e-02 -2.734664091e-02 5.82 -2.461185601e-02 -2.461185601e-02 5.84 -2.209000032e-02 -2.209000032e-02 5.86 -1.976978032e-02 -1.976978032e-02 5.88 -1.763998754e-02 -1.763998754e-02 5.90 -1.568955116e-02 -1.568955116e-02 5.92 -1.390758698e-02 -1.390758698e-02 5.94 -1.228344237e-02 -1.228344237e-02 5.96 -1.080673684e-02 -1.080673684e-02 5.98 -9.467398166e-03 -9.467398166e-03 6.00 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