# 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 = BrFRb2 # 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 4.362758996e+06 4.362758996e+06 1.32 nan nan 1.34 nan 2.776620118e+06 1.36 2.226081039e+06 2.226081039e+06 1.38 1.790352608e+06 1.790352608e+06 1.40 1.444333920e+06 1.444333920e+06 1.42 1.168660892e+06 1.168660892e+06 1.44 9.483376293e+05 9.483376293e+05 1.46 7.717099909e+05 7.717099909e+05 1.48 6.296898052e+05 6.296898052e+05 1.50 5.151653065e+05 5.151653065e+05 1.52 4.225530820e+05 4.225530820e+05 1.54 3.474550930e+05 3.474550930e+05 1.56 2.863971497e+05 2.863971497e+05 1.58 2.366257695e+05 2.366257695e+05 1.60 1.959521550e+05 1.959521550e+05 1.62 1.626316916e+05 1.626316916e+05 1.64 1.352698646e+05 1.352698646e+05 1.66 1.127487112e+05 1.127487112e+05 1.68 9.416984424e+04 9.416984424e+04 1.70 7.880938031e+04 7.880938031e+04 1.72 6.608240385e+04 6.608240385e+04 1.74 5.551521329e+04 5.551521329e+04 1.76 4.672346217e+04 4.672346217e+04 1.78 3.939434306e+04 3.939434306e+04 1.80 3.327262168e+04 3.327262168e+04 1.82 2.814969154e+04 2.814969154e+04 1.84 2.385466866e+04 2.385466866e+04 1.86 2.024725671e+04 2.024725671e+04 1.88 1.721210736e+04 1.721210736e+04 1.90 1.465404990e+04 1.465404990e+04 1.92 1.249449099e+04 1.249449099e+04 1.94 1.066838417e+04 1.066838417e+04 1.96 9.121791504e+03 9.121791504e+03 1.98 7.809908317e+03 7.809908317e+03 2.00 6.695427377e+03 6.695427377e+03 2.02 5.747239772e+03 5.747239772e+03 2.04 4.939375680e+03 4.939375680e+03 2.06 4.250111232e+03 4.250111232e+03 2.08 3.661227491e+03 3.661227491e+03 2.10 3.157446925e+03 3.157446925e+03 2.12 2.725917966e+03 2.725917966e+03 2.14 2.355798258e+03 2.355798258e+03 2.16 2.037957731e+03 2.037957731e+03 2.18 1.764683568e+03 1.764683568e+03 2.20 1.529452020e+03 1.529452020e+03 2.22 1.326736798e+03 1.326736798e+03 2.24 1.151839645e+03 1.151839645e+03 2.26 1.000788195e+03 1.000788195e+03 2.28 8.702007041e+02 8.702007041e+02 2.30 7.571858335e+02 7.571858335e+02 2.32 6.592824135e+02 6.592824135e+02 2.34 5.743888840e+02 5.743888840e+02 2.36 5.007082045e+02 5.007082045e+02 2.38 4.367018078e+02 4.367018078e+02 2.40 3.810515053e+02 3.810515053e+02 2.42 3.326257678e+02 3.326257678e+02 2.44 2.904525334e+02 2.904525334e+02 2.46 2.536970799e+02 2.536970799e+02 2.48 2.216387367e+02 2.216387367e+02 2.50 1.936571478e+02 1.936571478e+02 2.52 1.692172349e+02 1.692172349e+02 2.54 1.478565190e+02 1.478565190e+02 2.56 1.291727381e+02 1.291727381e+02 2.58 1.128245044e+02 1.128245044e+02 2.60 9.851204280e+01 9.851204280e+01 2.62 8.597556876e+01 8.597556876e+01 2.64 7.498992610e+01 7.498992610e+01 2.66 6.535924944e+01 6.535924944e+01 2.68 5.691326235e+01 5.691326235e+01 2.70 4.950381465e+01 4.950381465e+01 2.72 4.300212261e+01 4.300212261e+01 2.74 3.729685130e+01 3.729685130e+01 2.76 3.228839870e+01 3.228839870e+01 2.78 2.789108039e+01 2.789108039e+01 2.80 2.403014226e+01 2.403014226e+01 2.82 2.064026623e+01 2.064026623e+01 2.84 1.766423926e+01 1.766423926e+01 2.86 1.505181972e+01 1.505181972e+01 2.88 1.275964992e+01 1.275964992e+01 2.90 1.074915951e+01 1.074915951e+01 2.92 8.986600894e+00 8.986600894e+00 2.94 7.442361093e+00 7.442361093e+00 2.96 6.090428342e+00 6.090428342e+00 2.98 4.907914736e+00 4.907914736e+00 3.00 3.874702093e+00 3.874702093e+00 3.02 2.973154475e+00 2.973154475e+00 3.04 2.186805479e+00 2.186805479e+00 3.06 1.502802143e+00 1.502802143e+00 3.08 9.092281622e-01 9.092281622e-01 3.10 3.954846460e-01 3.954846460e-01 3.12 -4.784796910e-02 -4.784796910e-02 3.14 -4.292320836e-01 -4.292320836e-01 3.16 -7.559873691e-01 -7.559873691e-01 3.18 -1.034644199e+00 -1.034644199e+00 3.20 -1.270923567e+00 -1.270923567e+00 3.22 -1.469833058e+00 -1.469833058e+00 3.24 -1.636043672e+00 -1.636043672e+00 3.26 -1.773403979e+00 -1.773403979e+00 3.28 -1.885237858e+00 -1.885237858e+00 3.30 -1.974655669e+00 -1.974655669e+00 3.32 -2.044409900e+00 -2.044409900e+00 3.34 -2.096937412e+00 -2.096937412e+00 3.36 -2.134396668e+00 -2.134396668e+00 3.38 -2.158689847e+00 -2.158689847e+00 3.40 -2.171525651e+00 -2.171525651e+00 3.42 -2.174408844e+00 -2.174408844e+00 3.44 -2.168674816e+00 -2.168674816e+00 3.46 -2.155509543e+00 -2.155509543e+00 3.48 -2.135966762e+00 -2.135966762e+00 3.50 -2.110982254e+00 -2.110982254e+00 3.52 -2.081386503e+00 -2.081386503e+00 3.54 -2.047923105e+00 -2.047923105e+00 3.56 -2.011249621e+00 -2.011249621e+00 3.58 -1.971950204e+00 -1.971950204e+00 3.60 -1.930543424e+00 -1.930543424e+00 3.62 -1.887487860e+00 -1.887487860e+00 3.64 -1.843189652e+00 -1.843189652e+00 3.66 -1.798007128e+00 -1.798007128e+00 3.68 -1.752348270e+00 -1.752348270e+00 3.70 -1.706506692e+00 -1.706506692e+00 3.72 -1.660563164e+00 -1.660563164e+00 3.74 -1.614741192e+00 -1.614741192e+00 3.76 -1.569226917e+00 -1.569226917e+00 3.78 -1.524179121e+00 -1.524179121e+00 3.80 -1.479731843e+00 -1.479731843e+00 3.82 -1.435996778e+00 -1.435996778e+00 3.84 -1.393065498e+00 -1.393065498e+00 3.86 -1.351011504e+00 -1.351011504e+00 3.88 -1.309892128e+00 -1.309892128e+00 3.90 -1.269750308e+00 -1.269750308e+00 3.92 -1.230616225e+00 -1.230616225e+00 3.94 -1.192508839e+00 -1.192508839e+00 3.96 -1.155437305e+00 -1.155437305e+00 3.98 -1.119451706e+00 -1.119451706e+00 4.00 -1.084587068e+00 -1.084587068e+00 4.02 -1.050717846e+00 -1.050717846e+00 4.04 -1.017828351e+00 -1.017828351e+00 4.06 -9.858974568e-01 -9.858974568e-01 4.08 -9.549038377e-01 -9.549038377e-01 4.10 -9.248214336e-01 -9.248214336e-01 4.12 -8.956221764e-01 -8.956221764e-01 4.14 -8.672766278e-01 -8.672766278e-01 4.16 -8.397545428e-01 -8.397545428e-01 4.18 -8.130253620e-01 -8.130253620e-01 4.20 -7.870586379e-01 -7.870586379e-01 4.22 -7.619039649e-01 -7.619039649e-01 4.24 -7.374600746e-01 -7.374600746e-01 4.26 -7.136717607e-01 -7.136717607e-01 4.28 -6.905155115e-01 -6.905155115e-01 4.30 -6.679686737e-01 -6.679686737e-01 4.32 -6.460093294e-01 -6.460093294e-01 4.34 -6.246172794e-01 -6.246172794e-01 4.36 -6.037733463e-01 -6.037733463e-01 4.38 -5.834595824e-01 -5.834595824e-01 4.40 -5.636593528e-01 -5.636593528e-01 4.42 -5.443573293e-01 -5.443573293e-01 4.44 -5.255394604e-01 -5.255394604e-01 4.46 -5.071929217e-01 -5.071929217e-01 4.48 -4.893060503e-01 -4.893060503e-01 4.50 -4.719627178e-01 -4.719627178e-01 4.52 -4.550734255e-01 -4.550734255e-01 4.54 -4.385925578e-01 -4.385925578e-01 4.56 -4.225158388e-01 -4.225158388e-01 4.58 -4.068391942e-01 -4.068391942e-01 4.60 -3.915587041e-01 -3.915587041e-01 4.62 -3.766705546e-01 -3.766705546e-01 4.64 -3.621709905e-01 -3.621709905e-01 4.66 -3.480562685e-01 -3.480562685e-01 4.68 -3.343226145e-01 -3.343226145e-01 4.70 -3.209661834e-01 -3.209661834e-01 4.72 -3.079830233e-01 -3.079830233e-01 4.74 -2.953690453e-01 -2.953690453e-01 4.76 -2.831191768e-01 -2.831191768e-01 4.78 -2.712285872e-01 -2.712285872e-01 4.80 -2.596941129e-01 -2.596941129e-01 4.82 -2.485108902e-01 -2.485108902e-01 4.84 -2.376738482e-01 -2.376738482e-01 4.86 -2.271782041e-01 -2.271782041e-01 4.88 -2.170325057e-01 -2.170325057e-01 4.90 -2.072672221e-01 -2.072672221e-01 4.92 -1.978154495e-01 -1.978154495e-01 4.94 -1.886724972e-01 -1.886724972e-01 4.96 -1.798325237e-01 -1.798325237e-01 4.98 -1.712910786e-01 -1.712910786e-01 5.00 -1.630430011e-01 -1.630430011e-01 5.02 -1.550826948e-01 -1.550826948e-01 5.04 -1.474044274e-01 -1.474044274e-01 5.06 -1.400023638e-01 -1.400023638e-01 5.08 -1.328705975e-01 -1.328705975e-01 5.10 -1.260031789e-01 -1.260031789e-01 5.12 -1.193941416e-01 -1.193941416e-01 5.14 -1.130375255e-01 -1.130375255e-01 5.16 -1.069273968e-01 -1.069273968e-01 5.18 -1.010578645e-01 -1.010578645e-01 5.20 -9.542309438e-02 -9.542309438e-02 5.22 -9.001731878e-02 -9.001731878e-02 5.24 -8.483484426e-02 -8.483484426e-02 5.26 -7.987005574e-02 -7.987005574e-02 5.28 -7.511741832e-02 -7.511741832e-02 5.30 -7.057147662e-02 -7.057147662e-02 5.32 -6.622685210e-02 -6.622685210e-02 5.34 -6.207823875e-02 -6.207823875e-02 5.36 -5.812039738e-02 -5.812039738e-02 5.38 -5.434814894e-02 -5.434814894e-02 5.40 -5.075636733e-02 -5.075636733e-02 5.42 -4.733997178e-02 -4.733997178e-02 5.44 -4.409391948e-02 -4.409391948e-02 5.46 -4.101319842e-02 -4.101319842e-02 5.48 -3.809282096e-02 -3.809282096e-02 5.50 -3.532781816e-02 -3.532781816e-02 5.52 -3.271323527e-02 -3.271323527e-02 5.54 -3.024412831e-02 -3.024412831e-02 5.56 -2.791556201e-02 -2.791556201e-02 5.58 -2.574252624e-02 -2.574252624e-02 5.60 -2.375992204e-02 -2.375992204e-02 5.62 -2.189077676e-02 -2.189077676e-02 5.64 -2.013171369e-02 -2.013171369e-02 5.66 -1.847921972e-02 -1.847921972e-02 5.68 -1.692966245e-02 -1.692966245e-02 5.70 -1.547930823e-02 -1.547930823e-02 5.72 -1.412434063e-02 -1.412434063e-02 5.74 -1.286087933e-02 -1.286087933e-02 5.76 -1.168499897e-02 -1.168499897e-02 5.78 -1.059274792e-02 -1.059274792e-02 5.80 -9.580166597e-03 -9.580166597e-03 5.82 -8.643305296e-03 -8.643305296e-03 5.84 -7.778241188e-03 -7.778241188e-03 5.86 -6.981094484e-03 -6.981094484e-03 5.88 -6.248043551e-03 -6.248043551e-03 5.90 -5.575338892e-03 -5.575338892e-03 5.92 -4.959315915e-03 -4.959315915e-03 5.94 -4.396406411e-03 -4.396406411e-03 5.96 -3.893557555e-03 -3.893557555e-03 5.98 -3.441969864e-03 -3.441969864e-03 6.00 -3.031226749e-03 -3.031226749e-03