# 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 = BrCsLi2 # 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 1.901595477e+05 1.901595477e+05 1.32 1.544047798e+05 1.544047798e+05 1.34 1.257726405e+05 1.257726405e+05 1.36 1.027661838e+05 1.027661838e+05 1.38 8.421902134e+04 8.421902134e+04 1.40 6.921881928e+04 6.921881928e+04 1.42 5.704959965e+04 5.704959965e+04 1.44 4.714727343e+04 4.714727343e+04 1.46 3.906627888e+04 3.906627888e+04 1.48 3.245284836e+04 3.245284836e+04 1.50 2.702552196e+04 2.702552196e+04 1.52 2.255986489e+04 2.255986489e+04 1.54 1.887599633e+04 1.887599633e+04 1.56 1.582940967e+04 1.582940967e+04 1.58 1.330357521e+04 1.330357521e+04 1.60 1.120460244e+04 1.120460244e+04 1.62 9.456360755e+03 9.456360755e+03 1.64 7.996918029e+03 7.996918029e+03 1.66 6.775961818e+03 6.775961818e+03 1.68 5.752328829e+03 5.752328829e+03 1.70 4.892290605e+03 4.892290605e+03 1.72 4.168322896e+03 4.168322896e+03 1.74 3.557710970e+03 3.557710970e+03 1.76 3.041720713e+03 3.041720713e+03 1.78 2.604878597e+03 2.604878597e+03 1.80 2.234370237e+03 2.234370237e+03 1.82 1.919532584e+03 1.919532584e+03 1.84 1.651562688e+03 1.651562688e+03 1.86 1.423074095e+03 1.423074095e+03 1.88 1.227959762e+03 1.227959762e+03 1.90 1.061075589e+03 1.061075589e+03 1.92 9.181123848e+02 9.181123848e+02 1.94 7.954473266e+02 7.954473266e+02 1.96 6.900386669e+02 6.900386669e+02 1.98 5.993221411e+02 5.993221411e+02 2.00 5.211449600e+02 5.211449600e+02 2.02 4.536789910e+02 4.536789910e+02 2.04 3.953729129e+02 3.953729129e+02 2.06 3.449002240e+02 3.449002240e+02 2.08 3.011656820e+02 3.011656820e+02 2.10 2.632234619e+02 2.632234619e+02 2.12 2.302642649e+02 2.302642649e+02 2.14 2.015991368e+02 2.015991368e+02 2.16 1.766374867e+02 1.766374867e+02 2.18 1.548724049e+02 1.548724049e+02 2.20 1.358696735e+02 1.358696735e+02 2.22 1.192662695e+02 1.192662695e+02 2.24 1.047436731e+02 1.047436731e+02 2.26 9.202789322e+01 9.202789322e+01 2.28 8.088291489e+01 8.088291489e+01 2.30 7.110519835e+01 7.110519835e+01 2.32 6.251897775e+01 6.251897775e+01 2.34 5.497148891e+01 5.497148891e+01 2.36 4.832880058e+01 4.832880058e+01 2.38 4.248085212e+01 4.248085212e+01 2.40 3.732869968e+01 3.732869968e+01 2.42 3.278579904e+01 3.278579904e+01 2.44 2.877684385e+01 2.877684385e+01 2.46 2.523626589e+01 2.523626589e+01 2.48 2.210743828e+01 2.210743828e+01 2.50 1.933934334e+01 1.933934334e+01 2.52 1.689104005e+01 1.689104005e+01 2.54 1.472433562e+01 1.472433562e+01 2.56 1.280378690e+01 1.280378690e+01 2.58 1.110273369e+01 1.110273369e+01 2.60 9.595471010e+00 9.595471010e+00 2.62 8.259439696e+00 8.259439696e+00 2.64 7.074711455e+00 7.074711455e+00 2.66 6.024047505e+00 6.024047505e+00 2.68 5.092133931e+00 5.092133931e+00 2.70 4.265518702e+00 4.265518702e+00 2.72 3.532242574e+00 3.532242574e+00 2.74 2.881527255e+00 2.881527255e+00 2.76 2.304797532e+00 2.304797532e+00 2.78 1.793709661e+00 1.793709661e+00 2.80 1.341011399e+00 1.341011399e+00 2.82 9.392956523e-01 9.392956523e-01 2.84 5.835962740e-01 5.835962740e-01 2.86 2.695357503e-01 2.695357503e-01 2.88 -7.357083164e-03 -7.357083164e-03 2.90 -2.510520074e-01 -2.510520074e-01 2.92 -4.650736423e-01 -4.650736423e-01 2.94 -6.525570473e-01 -6.525570473e-01 2.96 -8.167000323e-01 -8.167000323e-01 2.98 -9.599483666e-01 -9.599483666e-01 3.00 -1.084096691e+00 -1.084096691e+00 3.02 -1.191094916e+00 -1.191094916e+00 3.04 -1.282869474e+00 -1.282869474e+00 3.06 -1.360905679e+00 -1.360905679e+00 3.08 -1.426610471e+00 -1.426610471e+00 3.10 -1.481283179e+00 -1.481283179e+00 3.12 -1.526102565e+00 -1.526102565e+00 3.14 -1.562145691e+00 -1.562145691e+00 3.16 -1.590288184e+00 -1.590288184e+00 3.18 -1.611375229e+00 -1.611375229e+00 3.20 -1.626166040e+00 -1.626166040e+00 3.22 -1.635532618e+00 -1.635532618e+00 3.24 -1.639963487e+00 -1.639963487e+00 3.26 -1.639878509e+00 -1.639878509e+00 3.28 -1.635788487e+00 -1.635788487e+00 3.30 -1.628151514e+00 -1.628151514e+00 3.32 -1.617379623e+00 -1.617379623e+00 3.34 -1.603846057e+00 -1.603846057e+00 3.36 -1.587885188e+00 -1.587885188e+00 3.38 -1.569787805e+00 -1.569787805e+00 3.40 -1.549838404e+00 -1.549838404e+00 3.42 -1.528282643e+00 -1.528282643e+00 3.44 -1.505342266e+00 -1.505342266e+00 3.46 -1.481217839e+00 -1.481217839e+00 3.48 -1.456090836e+00 -1.456090836e+00 3.50 -1.430125459e+00 -1.430125459e+00 3.52 -1.403483723e+00 -1.403483723e+00 3.54 -1.376292690e+00 -1.376292690e+00 3.56 -1.348663186e+00 -1.348663186e+00 3.58 -1.320705203e+00 -1.320705203e+00 3.60 -1.292517417e+00 -1.292517417e+00 3.62 -1.264188264e+00 -1.264188264e+00 3.64 -1.235796730e+00 -1.235796730e+00 3.66 -1.207413082e+00 -1.207413082e+00 3.68 -1.179099543e+00 -1.179099543e+00 3.70 -1.150910934e+00 -1.150910934e+00 3.72 -1.123056460e+00 -1.123056460e+00 3.74 -1.095424492e+00 -1.095424492e+00 3.76 -1.068009310e+00 -1.068009310e+00 3.78 -1.040965631e+00 -1.040965631e+00 3.80 -1.014239803e+00 -1.014239803e+00 3.82 -9.878000067e-01 -9.878000067e-01 3.84 -9.616978153e-01 -9.616978153e-01 3.86 -9.359228747e-01 -9.359228747e-01 3.88 -9.105070568e-01 -9.105070568e-01 3.90 -8.855533053e-01 -8.855533053e-01 3.92 -8.609541944e-01 -8.609541944e-01 3.94 -8.367225020e-01 -8.367225020e-01 3.96 -8.128687526e-01 -8.128687526e-01 3.98 -7.894015650e-01 -7.894015650e-01 4.00 -7.663279517e-01 -7.663279517e-01 4.02 -7.436535755e-01 -7.436535755e-01 4.04 -7.213829630e-01 -7.213829630e-01 4.06 -6.995196815e-01 -6.995196815e-01 4.08 -6.780664806e-01 -6.780664806e-01 4.10 -6.570254038e-01 -6.570254038e-01 4.12 -6.363978750e-01 -6.363978750e-01 4.14 -6.161847624e-01 -6.161847624e-01 4.16 -5.963864252e-01 -5.963864252e-01 4.18 -5.770027462e-01 -5.770027462e-01 4.20 -5.580331542e-01 -5.580331542e-01 4.22 -5.395562073e-01 -5.395562073e-01 4.24 -5.214983950e-01 -5.214983950e-01 4.26 -5.038308240e-01 -5.038308240e-01 4.28 -4.865546622e-01 -4.865546622e-01 4.30 -4.696701617e-01 -4.696701617e-01 4.32 -4.531767319e-01 -4.531767319e-01 4.34 -4.370728650e-01 -4.370728650e-01 4.36 -4.213566120e-01 -4.213566120e-01 4.38 -4.060253390e-01 -4.060253390e-01 4.40 -3.910757899e-01 -3.910757899e-01 4.42 -3.765042140e-01 -3.765042140e-01 4.44 -3.623064311e-01 -3.623064311e-01 4.46 -3.484778945e-01 -3.484778945e-01 4.48 -3.350137511e-01 -3.350137511e-01 4.50 -3.219088987e-01 -3.219088987e-01 4.52 -3.091580405e-01 -3.091580405e-01 4.54 -2.967557351e-01 -2.967557351e-01 4.56 -2.846964435e-01 -2.846964435e-01 4.58 -2.729745720e-01 -2.729745720e-01 4.60 -2.615845102e-01 -2.615845102e-01 4.62 -2.505206652e-01 -2.505206652e-01 4.64 -2.397774912e-01 -2.397774912e-01 4.66 -2.293494397e-01 -2.293494397e-01 4.68 -2.192306046e-01 -2.192306046e-01 4.70 -2.094163963e-01 -2.094163963e-01 4.72 -1.999016511e-01 -1.999016511e-01 4.74 -1.906813320e-01 -1.906813320e-01 4.76 -1.817518378e-01 -1.817518378e-01 4.78 -1.731275122e-01 -1.731275122e-01 4.80 -1.647793967e-01 -1.647793967e-01 4.82 -1.567035433e-01 -1.567035433e-01 4.84 -1.488959946e-01 -1.488959946e-01 4.86 -1.413528304e-01 -1.413528304e-01 4.88 -1.340731332e-01 -1.340731332e-01 4.90 -1.270498811e-01 -1.270498811e-01 4.92 -1.202788263e-01 -1.202788263e-01 4.94 -1.137561751e-01 -1.137561751e-01 4.96 -1.074781060e-01 -1.074781060e-01 4.98 -1.014407568e-01 -1.014407568e-01 5.00 -9.564021140e-02 -9.564021140e-02 5.02 -9.007248690e-02 -9.007248690e-02 5.04 -8.473352165e-02 -8.473352165e-02 5.06 -7.961916417e-02 -7.961916417e-02 5.08 -7.472516346e-02 -7.472516346e-02 5.10 -7.004716078e-02 -7.004716078e-02 5.12 -6.558068308e-02 -6.558068308e-02 5.14 -6.132113837e-02 -6.132113837e-02 5.16 -5.726381297e-02 -5.726381297e-02 5.18 -5.340387069e-02 -5.340387069e-02 5.20 -4.973635414e-02 -4.973635414e-02 5.22 -4.625618788e-02 -4.625618788e-02 5.24 -4.296354457e-02 -4.296354457e-02 5.26 -3.991472211e-02 -3.991472211e-02 5.28 -3.702709965e-02 -3.702709965e-02 5.30 -3.429647083e-02 -3.429647083e-02 5.32 -3.171830008e-02 -3.171830008e-02 5.34 -2.928789224e-02 -2.928789224e-02 5.36 -2.700041360e-02 -2.700041360e-02 5.38 -2.485091350e-02 -2.485091350e-02 5.40 -2.283899114e-02 -2.283899114e-02 5.42 -2.097916223e-02 -2.097916223e-02 5.44 -1.923771410e-02 -1.923771410e-02 5.46 -1.760993497e-02 -1.760993497e-02 5.48 -1.609106783e-02 -1.609106783e-02 5.50 -1.467632138e-02 -1.467632138e-02 5.52 -1.336089376e-02 -1.336089376e-02 5.54 -1.213999503e-02 -1.213999503e-02 5.56 -1.100886829e-02 -1.100886829e-02 5.58 -9.962809285e-03 -9.962809285e-03 5.60 -8.997184496e-03 -8.997184496e-03 5.62 -8.107447616e-03 -8.107447616e-03 5.64 -7.289154381e-03 -7.289154381e-03 5.66 -6.537975765e-03 -6.537975765e-03 5.68 -5.849709525e-03 -5.849709525e-03 5.70 -5.220290112e-03 -5.220290112e-03 5.72 -4.645797001e-03 -4.645797001e-03 5.74 -4.122461468e-03 -4.122461468e-03 5.76 -3.646671891e-03 -3.646671891e-03 5.78 -3.214977633e-03 -3.214977633e-03 5.80 -2.824091601e-03 -2.824091601e-03 5.82 -2.470891551e-03 -2.470891551e-03 5.84 -2.152420244e-03 -2.152420244e-03 5.86 -1.865884547e-03 -1.865884547e-03 5.88 -1.608653568e-03 -1.608653568e-03 5.90 -1.378255941e-03 -1.378255941e-03 5.92 -1.172376342e-03 -1.172376342e-03 5.94 -9.888513485e-04 -9.888513485e-04 5.96 -8.256647333e-04 -8.256647333e-04 5.98 -6.809422769e-04 -6.809422769e-04 6.00 -5.529461992e-04 -5.529461992e-04