# 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 = Cs2FNa # 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 5.271442212e+05 5.271442212e+05 1.26 4.222396971e+05 4.222396971e+05 1.28 3.393968337e+05 3.393968337e+05 1.30 2.737348130e+05 2.737348130e+05 1.32 2.215045976e+05 2.215045976e+05 1.34 1.798146145e+05 1.798146145e+05 1.36 1.464257468e+05 1.464257468e+05 1.38 1.195980669e+05 1.195980669e+05 1.40 9.797359624e+04 9.797359624e+04 1.42 8.048950793e+04 8.048950793e+04 1.44 6.631071557e+04 6.631071557e+04 1.46 5.477867098e+04 5.477867098e+04 1.48 4.537268364e+04 4.537268364e+04 1.50 3.767959010e+04 3.767959010e+04 1.52 3.137041284e+04 3.137041284e+04 1.54 2.618256835e+04 2.618256835e+04 1.56 2.190588168e+04 2.190588168e+04 1.58 1.837141520e+04 1.837141520e+04 1.60 1.544317437e+04 1.544317437e+04 1.62 1.301136809e+04 1.301136809e+04 1.64 1.098714554e+04 1.098714554e+04 1.66 9.298287304e+03 9.298287304e+03 1.68 7.886048330e+03 7.886048330e+03 1.70 6.702520222e+03 6.702520222e+03 1.72 5.708523589e+03 5.708523589e+03 1.74 4.871949830e+03 4.871949830e+03 1.76 4.166384146e+03 4.166384146e+03 1.78 3.570096714e+03 3.570096714e+03 1.80 3.065146356e+03 3.065146356e+03 1.82 2.636699661e+03 2.636699661e+03 1.84 2.272469243e+03 2.272469243e+03 1.86 1.962237360e+03 1.962237360e+03 1.88 1.697479142e+03 1.697479142e+03 1.90 1.471109465e+03 1.471109465e+03 1.92 1.277206275e+03 1.277206275e+03 1.94 1.110811209e+03 1.110811209e+03 1.96 9.677652823e+02 9.677652823e+02 1.98 8.445802943e+02 8.445802943e+02 2.00 7.383121371e+02 7.383121371e+02 2.02 6.464725217e+02 6.464725217e+02 2.04 5.669660329e+02 5.669660329e+02 2.06 4.980195668e+02 4.980195668e+02 2.08 4.381297765e+02 4.381297765e+02 2.10 3.860209266e+02 3.860209266e+02 2.12 3.406073146e+02 3.406073146e+02 2.14 3.009631818e+02 3.009631818e+02 2.16 2.663033460e+02 2.663033460e+02 2.18 2.359513992e+02 2.359513992e+02 2.20 2.093293623e+02 2.093293623e+02 2.22 1.859428155e+02 1.859428155e+02 2.24 1.653664805e+02 1.653664805e+02 2.26 1.472356974e+02 1.472356974e+02 2.28 1.312361916e+02 1.312361916e+02 2.30 1.170969310e+02 1.170969310e+02 2.32 1.045839563e+02 1.045839563e+02 2.34 9.349484855e+01 9.349484855e+01 2.36 8.365415493e+01 8.365415493e+01 2.38 7.490995750e+01 7.490995750e+01 2.40 6.713230817e+01 6.713230817e+01 2.42 6.020298028e+01 6.020298028e+01 2.44 5.402187633e+01 5.402187633e+01 2.46 4.850159769e+01 4.850159769e+01 2.48 4.356579423e+01 4.356579423e+01 2.50 3.914767910e+01 3.914767910e+01 2.52 3.518868501e+01 3.518868501e+01 2.54 3.163710604e+01 3.163710604e+01 2.56 2.844799039e+01 2.844799039e+01 2.58 2.558166606e+01 2.558166606e+01 2.60 2.300306016e+01 2.300306016e+01 2.62 2.068114286e+01 2.068114286e+01 2.64 1.858866665e+01 1.858866665e+01 2.66 1.670143883e+01 1.670143883e+01 2.68 1.499802630e+01 1.499802630e+01 2.70 1.345946033e+01 1.345946033e+01 2.72 1.206921680e+01 1.206921680e+01 2.74 1.081175215e+01 1.081175215e+01 2.76 9.673839903e+00 9.673839903e+00 2.78 8.643595290e+00 8.643595290e+00 2.80 7.710414451e+00 7.710414451e+00 2.82 6.864806016e+00 6.864806016e+00 2.84 6.098355263e+00 6.098355263e+00 2.86 5.403487827e+00 5.403487827e+00 2.88 4.773394832e+00 4.773394832e+00 2.90 4.202001392e+00 4.202001392e+00 2.92 3.683839405e+00 3.683839405e+00 2.94 3.213979816e+00 3.213979816e+00 2.96 2.788004851e+00 2.788004851e+00 2.98 2.401883665e+00 2.401883665e+00 3.00 2.051991507e+00 2.051991507e+00 3.02 1.735041100e+00 1.735041100e+00 3.04 1.448059573e+00 1.448059573e+00 3.06 1.188355321e+00 1.188355321e+00 3.08 9.534793547e-01 9.534793547e-01 3.10 7.412082148e-01 7.412082148e-01 3.12 5.495213872e-01 5.495213872e-01 3.14 3.765398848e-01 3.765398848e-01 3.16 2.206409198e-01 2.206409198e-01 3.18 8.030008283e-02 8.030008283e-02 3.20 -4.587218615e-02 -4.587218615e-02 3.22 -1.591397516e-01 -1.591397516e-01 3.24 -2.605904584e-01 -2.605904584e-01 3.26 -3.513091889e-01 -3.513091889e-01 3.28 -4.322860924e-01 -4.322860924e-01 3.30 -5.043800167e-01 -5.043800167e-01 3.32 -5.683991294e-01 -5.683991294e-01 3.34 -6.251827717e-01 -6.251827717e-01 3.36 -6.751748870e-01 -6.751748870e-01 3.38 -7.189665023e-01 -7.189665023e-01 3.40 -7.570974981e-01 -7.570974981e-01 3.42 -7.900576575e-01 -7.900576575e-01 3.44 -8.182916780e-01 -8.182916780e-01 3.46 -8.422037654e-01 -8.422037654e-01 3.48 -8.621618245e-01 -8.621618245e-01 3.50 -8.785012650e-01 -8.785012650e-01 3.52 -8.915284369e-01 -8.915284369e-01 3.54 -9.015237164e-01 -9.015237164e-01 3.56 -9.087442606e-01 -9.087442606e-01 3.58 -9.134264523e-01 -9.134264523e-01 3.60 -9.157880585e-01 -9.157880585e-01 3.62 -9.160301257e-01 -9.160301257e-01 3.64 -9.143386354e-01 -9.143386354e-01 3.66 -9.108859462e-01 -9.108859462e-01 3.68 -9.058334144e-01 -9.058334144e-01 3.70 -8.994562031e-01 -8.994562031e-01 3.72 -8.917375591e-01 -8.917375591e-01 3.74 -8.828112810e-01 -8.828112810e-01 3.76 -8.728012423e-01 -8.728012423e-01 3.78 -8.618225333e-01 -8.618225333e-01 3.80 -8.499820716e-01 -8.499820716e-01 3.82 -8.373776718e-01 -8.373776718e-01 3.84 -8.241579186e-01 -8.241579186e-01 3.86 -8.103453053e-01 -8.103453053e-01 3.88 -7.960138364e-01 -7.960138364e-01 3.90 -7.812656829e-01 -7.812656829e-01 3.92 -7.662835113e-01 -7.662835113e-01 3.94 -7.509681838e-01 -7.509681838e-01 3.96 -7.353946750e-01 -7.353946750e-01 3.98 -7.196551896e-01 -7.196551896e-01 4.00 -7.037438308e-01 -7.037438308e-01 4.02 -6.877100748e-01 -6.877100748e-01 4.04 -6.715990425e-01 -6.715990425e-01 4.06 -6.554518266e-01 -6.554518266e-01 4.08 -6.393057970e-01 -6.393057970e-01 4.10 -6.231948855e-01 -6.231948855e-01 4.12 -6.071498502e-01 -6.071498502e-01 4.14 -5.911985210e-01 -5.911985210e-01 4.16 -5.753660253e-01 -5.753660253e-01 4.18 -5.596749969e-01 -5.596749969e-01 4.20 -5.441457671e-01 -5.441457671e-01 4.22 -5.287965390e-01 -5.287965390e-01 4.24 -5.136435476e-01 -5.136435476e-01 4.26 -4.986958861e-01 -4.986958861e-01 4.28 -4.839719612e-01 -4.839719612e-01 4.30 -4.694834669e-01 -4.694834669e-01 4.32 -4.552394993e-01 -4.552394993e-01 4.34 -4.412487060e-01 -4.412487060e-01 4.36 -4.275181157e-01 -4.275181157e-01 4.38 -4.140534717e-01 -4.140534717e-01 4.40 -4.008594050e-01 -4.008594050e-01 4.42 -3.879395033e-01 -3.879395033e-01 4.44 -3.752963754e-01 -3.752963754e-01 4.46 -3.629317124e-01 -3.629317124e-01 4.48 -3.508463477e-01 -3.508463477e-01 4.50 -3.390403141e-01 -3.390403141e-01 4.52 -3.275129017e-01 -3.275129017e-01 4.54 -3.162627144e-01 -3.162627144e-01 4.56 -3.052877145e-01 -3.052877145e-01 4.58 -2.945853221e-01 -2.945853221e-01 4.60 -2.841524279e-01 -2.841524279e-01 4.62 -2.739854677e-01 -2.739854677e-01 4.64 -2.640804822e-01 -2.640804822e-01 4.66 -2.544330517e-01 -2.544330517e-01 4.68 -2.450377236e-01 -2.450377236e-01 4.70 -2.358908510e-01 -2.358908510e-01 4.72 -2.269874658e-01 -2.269874658e-01 4.74 -2.183224934e-01 -2.183224934e-01 4.76 -2.098908048e-01 -2.098908048e-01 4.78 -2.016872662e-01 -2.016872662e-01 4.80 -1.937067854e-01 -1.937067854e-01 4.82 -1.859443538e-01 -1.859443538e-01 4.84 -1.783950842e-01 -1.783950842e-01 4.86 -1.710542437e-01 -1.710542437e-01 4.88 -1.639172817e-01 -1.639172817e-01 4.90 -1.569798523e-01 -1.569798523e-01 4.92 -1.502378319e-01 -1.502378319e-01 4.94 -1.436873309e-01 -1.436873309e-01 4.96 -1.373246997e-01 -1.373246997e-01 4.98 -1.311466053e-01 -1.311466053e-01 5.00 -1.251497965e-01 -1.251497965e-01 5.02 -1.193313212e-01 -1.193313212e-01 5.04 -1.136884606e-01 -1.136884606e-01 5.06 -1.082186972e-01 -1.082186972e-01 5.08 -1.029196949e-01 -1.029196949e-01 5.10 -9.778927806e-02 -9.778927806e-02 5.12 -9.282540697e-02 -9.282540697e-02 5.14 -8.802615263e-02 -8.802615263e-02 5.16 -8.338967035e-02 -8.338967035e-02 5.18 -7.891417292e-02 -7.891417292e-02 5.20 -7.459790398e-02 -7.459790398e-02 5.22 -7.048811109e-02 -7.048811109e-02 5.24 -6.654176408e-02 -6.654176408e-02 5.26 -6.274056139e-02 -6.274056139e-02 5.28 -5.908368038e-02 -5.908368038e-02 5.30 -5.557010233e-02 -5.557010233e-02 5.32 -5.219860535e-02 -5.219860535e-02 5.34 -4.896775927e-02 -4.896775927e-02 5.36 -4.587592247e-02 -4.587592247e-02 5.38 -4.292124084e-02 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