# 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 = Br2KNa # 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 2.205332891e+07 2.205332891e+07 1.32 1.692840749e+07 1.692840749e+07 1.34 1.304566519e+07 1.304566519e+07 1.36 1.009188784e+07 1.009188784e+07 1.38 7.835824285e+06 7.835824285e+06 1.40 6.105976467e+06 6.105976467e+06 1.42 4.774608815e+06 4.774608815e+06 1.44 3.746178879e+06 3.746178879e+06 1.46 2.948932738e+06 2.948932738e+06 1.48 2.328767098e+06 2.328767098e+06 1.50 1.844729980e+06 1.844729980e+06 1.52 1.465707365e+06 1.465707365e+06 1.54 1.167973412e+06 1.167973412e+06 1.56 9.333719738e+05 9.333719738e+05 1.58 7.479604177e+05 7.479604177e+05 1.60 6.009960746e+05 6.009960746e+05 1.62 4.841747428e+05 4.841747428e+05 1.64 3.910564687e+05 3.910564687e+05 1.66 3.166312012e+05 3.166312012e+05 1.68 2.569898431e+05 2.569898431e+05 1.70 2.090731896e+05 2.090731896e+05 1.72 1.704801551e+05 1.704801551e+05 1.74 1.393207326e+05 1.393207326e+05 1.76 1.141033443e+05 1.141033443e+05 1.78 9.364760498e+04 9.364760498e+04 1.80 7.701701840e+04 7.701701840e+04 1.82 6.346647703e+04 6.346647703e+04 1.84 5.240188576e+04 5.240188576e+04 1.86 4.334820457e+04 4.334820457e+04 1.88 3.592483637e+04 3.592483637e+04 1.90 2.982610039e+04 2.982610039e+04 1.92 2.480588127e+04 2.480588127e+04 1.94 2.066561738e+04 2.066561738e+04 1.96 1.724476667e+04 1.724476667e+04 1.98 1.441323882e+04 1.441323882e+04 2.00 1.206536969e+04 1.206536969e+04 2.02 1.011523533e+04 1.011523533e+04 2.04 8.492738284e+03 8.492738284e+03 2.06 7.140617781e+03 7.140617781e+03 2.08 6.012025427e+03 6.012025427e+03 2.10 5.068549396e+03 5.068549396e+03 2.12 4.278634298e+03 4.278634298e+03 2.14 3.616318197e+03 3.616318197e+03 2.16 3.060192042e+03 3.060192042e+03 2.18 2.592588691e+03 2.592588691e+03 2.20 2.198868197e+03 2.198868197e+03 2.22 1.866917698e+03 1.866917698e+03 2.24 1.586685152e+03 1.586685152e+03 2.26 1.349817007e+03 1.349817007e+03 2.28 1.149357844e+03 1.149357844e+03 2.30 9.795101029e+02 9.795101029e+02 2.32 8.354338181e+02 8.354338181e+02 2.34 7.130823055e+02 7.130823055e+02 2.36 6.090698173e+02 6.090698173e+02 2.38 5.205618147e+02 5.205618147e+02 2.40 4.451626938e+02 4.451626938e+02 2.42 3.808680009e+02 3.808680009e+02 2.44 3.259903470e+02 3.259903470e+02 2.46 2.791083584e+02 2.791083584e+02 2.48 2.390226316e+02 2.390226316e+02 2.50 2.047195081e+02 2.047195081e+02 2.52 1.753416502e+02 1.753416502e+02 2.54 1.501631713e+02 1.501631713e+02 2.56 1.285685063e+02 1.285685063e+02 2.58 1.100354280e+02 1.100354280e+02 2.60 9.412010453e+01 9.412010453e+01 2.62 8.044780149e+01 8.044780149e+01 2.64 6.869456561e+01 6.869456561e+01 2.66 5.858559618e+01 5.858559618e+01 2.68 4.988670322e+01 4.988670322e+01 2.70 4.240015494e+01 4.240015494e+01 2.72 3.595340987e+01 3.595340987e+01 2.74 3.040170567e+01 3.040170567e+01 2.76 2.562029023e+01 2.562029023e+01 2.78 2.150193560e+01 2.150193560e+01 2.80 1.795479537e+01 1.795479537e+01 2.82 1.490001204e+01 1.490001204e+01 2.84 1.226992609e+01 1.226992609e+01 2.86 1.000633263e+01 1.000633263e+01 2.88 8.059157834e+00 8.059157834e+00 2.90 6.385293927e+00 6.385293927e+00 2.92 4.947606368e+00 4.947606368e+00 2.94 3.714086820e+00 3.714086820e+00 2.96 2.657129984e+00 2.657129984e+00 2.98 1.753496764e+00 1.753496764e+00 3.00 9.820887341e-01 9.820887341e-01 3.02 3.250485500e-01 3.250485500e-01 3.04 -2.330278768e-01 -2.330278768e-01 3.06 -7.054457621e-01 -7.054457621e-01 3.08 -1.103675126e+00 -1.103675126e+00 3.10 -1.437607268e+00 -1.437607268e+00 3.12 -1.715834299e+00 -1.715834299e+00 3.14 -1.945799572e+00 -1.945799572e+00 3.16 -2.133955203e+00 -2.133955203e+00 3.18 -2.285897829e+00 -2.285897829e+00 3.20 -2.406485653e+00 -2.406485653e+00 3.22 -2.499686277e+00 -2.499686277e+00 3.24 -2.569449442e+00 -2.569449442e+00 3.26 -2.618991733e+00 -2.618991733e+00 3.28 -2.651088878e+00 -2.651088878e+00 3.30 -2.668162231e+00 -2.668162231e+00 3.32 -2.672326479e+00 -2.672326479e+00 3.34 -2.665438628e+00 -2.665438628e+00 3.36 -2.649120578e+00 -2.649120578e+00 3.38 -2.624774545e+00 -2.624774545e+00 3.40 -2.593728466e+00 -2.593728466e+00 3.42 -2.556972218e+00 -2.556972218e+00 3.44 -2.515528946e+00 -2.515528946e+00 3.46 -2.470277523e+00 -2.470277523e+00 3.48 -2.421829567e+00 -2.421829567e+00 3.50 -2.370845552e+00 -2.370845552e+00 3.52 -2.317908432e+00 -2.317908432e+00 3.54 -2.263496244e+00 -2.263496244e+00 3.56 -2.207965855e+00 -2.207965855e+00 3.58 -2.151831339e+00 -2.151831339e+00 3.60 -2.095420962e+00 -2.095420962e+00 3.62 -2.039017361e+00 -2.039017361e+00 3.64 -1.982862324e+00 -1.982862324e+00 3.66 -1.927161076e+00 -1.927161076e+00 3.68 -1.872086130e+00 -1.872086130e+00 3.70 -1.817780779e+00 -1.817780779e+00 3.72 -1.764362287e+00 -1.764362287e+00 3.74 -1.711924804e+00 -1.711924804e+00 3.76 -1.660542050e+00 -1.660542050e+00 3.78 -1.610269792e+00 -1.610269792e+00 3.80 -1.561148115e+00 -1.561148115e+00 3.82 -1.513203521e+00 -1.513203521e+00 3.84 -1.466449593e+00 -1.466449593e+00 3.86 -1.420892691e+00 -1.420892691e+00 3.88 -1.376529508e+00 -1.376529508e+00 3.90 -1.333344469e+00 -1.333344469e+00 3.92 -1.291327896e+00 -1.291327896e+00 3.94 -1.250459602e+00 -1.250459602e+00 3.96 -1.210727174e+00 -1.210727174e+00 3.98 -1.172139492e+00 -1.172139492e+00 4.00 -1.134610549e+00 -1.134610549e+00 4.02 -1.098113003e+00 -1.098113003e+00 4.04 -1.062618652e+00 -1.062618652e+00 4.06 -1.028098882e+00 -1.028098882e+00 4.08 -9.945250328e-01 -9.945250328e-01 4.10 -9.618686811e-01 -9.618686811e-01 4.12 -9.301018560e-01 -9.301018560e-01 4.14 -8.991971983e-01 -8.991971983e-01 4.16 -8.691280708e-01 -8.691280708e-01 4.18 -8.398686295e-01 -8.398686295e-01 4.20 -8.113938651e-01 -8.113938651e-01 4.22 -7.838287387e-01 -7.838287387e-01 4.24 -7.570111207e-01 -7.570111207e-01 4.26 -7.308716268e-01 -7.308716268e-01 4.28 -7.053951765e-01 -7.053951765e-01 4.30 -6.805665074e-01 -6.805665074e-01 4.32 -6.563770127e-01 -6.563770127e-01 4.34 -6.328533452e-01 -6.328533452e-01 4.36 -6.099205053e-01 -6.099205053e-01 4.38 -5.875651885e-01 -5.875651885e-01 4.40 -5.657741250e-01 -5.657741250e-01 4.42 -5.445341809e-01 -5.445341809e-01 4.44 -5.238324518e-01 -5.238324518e-01 4.46 -5.036563499e-01 -5.036563499e-01 4.48 -4.839936828e-01 -4.839936828e-01 4.50 -4.648327240e-01 -4.648327240e-01 4.52 -4.461622747e-01 -4.461622747e-01 4.54 -4.279717179e-01 -4.279717179e-01 4.56 -4.102505115e-01 -4.102505115e-01 4.58 -3.929899151e-01 -3.929899151e-01 4.60 -3.761812639e-01 -3.761812639e-01 4.62 -3.598165715e-01 -3.598165715e-01 4.64 -3.438885399e-01 -3.438885399e-01 4.66 -3.283854289e-01 -3.283854289e-01 4.68 -3.133037635e-01 -3.133037635e-01 4.70 -2.986420716e-01 -2.986420716e-01 4.72 -2.843954771e-01 -2.843954771e-01 4.74 -2.705596645e-01 -2.705596645e-01 4.76 -2.571295859e-01 -2.571295859e-01 4.78 -2.441012721e-01 -2.441012721e-01 4.80 -2.314739560e-01 -2.314739560e-01 4.82 -2.192449202e-01 -2.192449202e-01 4.84 -2.074114284e-01 -2.074114284e-01 4.86 -1.959714718e-01 -1.959714718e-01 4.88 -1.849228206e-01 -1.849228206e-01 4.90 -1.742632533e-01 -1.742632533e-01 4.92 -1.639904823e-01 -1.639904823e-01 4.94 -1.541020812e-01 -1.541020812e-01 4.96 -1.445954169e-01 -1.445954169e-01 4.98 -1.354675854e-01 -1.354675854e-01 5.00 -1.267153541e-01 -1.267153541e-01 5.02 -1.183351095e-01 -1.183351095e-01 5.04 -1.103228125e-01 -1.103228125e-01 5.06 -1.026739612e-01 -1.026739612e-01 5.08 -9.538356096e-02 -9.538356096e-02 5.10 -8.844610343e-02 -8.844610343e-02 5.12 -8.185555322e-02 -8.185555322e-02 5.14 -7.560534297e-02 -7.560534297e-02 5.16 -6.968839997e-02 -6.968839997e-02 5.18 -6.437103916e-02 -6.437103916e-02 5.20 -5.938654387e-02 -5.938654387e-02 5.22 -5.467831415e-02 -5.467831415e-02 5.24 -5.024029275e-02 -5.024029275e-02 5.26 -4.606579053e-02 -4.606579053e-02 5.28 -4.214754033e-02 -4.214754033e-02 5.30 -3.847775468e-02 -3.847775468e-02 5.32 -3.504818656e-02 -3.504818656e-02 5.34 -3.185019227e-02 -3.185019227e-02 5.36 -2.887479555e-02 -2.887479555e-02 5.38 -2.611275219e-02 -2.611275219e-02 5.40 -2.355461423e-02 -2.355461423e-02 5.42 -2.119079305e-02 -2.119079305e-02 5.44 -1.901162064e-02 -1.901162064e-02 5.46 -1.700740849e-02 -1.700740849e-02 5.48 -1.516850340e-02 -1.516850340e-02 5.50 -1.348533990e-02 -1.348533990e-02 5.52 -1.194848877e-02 -1.194848877e-02 5.54 -1.054870141e-02 -1.054870141e-02 5.56 -9.276949790e-03 -9.276949790e-03 5.58 -8.124461872e-03 -8.124461872e-03 5.60 -7.082752360e-03 -7.082752360e-03 5.62 -6.143648853e-03 -6.143648853e-03 5.64 -5.299313406e-03 -5.299313406e-03 5.66 -4.542259633e-03 -4.542259633e-03 5.68 -3.865365527e-03 -3.865365527e-03 5.70 -3.261883155e-03 -3.261883155e-03 5.72 -2.732508724e-03 -2.732508724e-03 5.74 -2.264213051e-03 -2.264213051e-03 5.76 -1.850190972e-03 -1.850190972e-03 5.78 -1.485348397e-03 -1.485348397e-03 5.80 -1.164940513e-03 -1.164940513e-03 5.82 -8.845638727e-04 -8.845638727e-04 5.84 -6.401464265e-04 -6.401464265e-04 5.86 -4.481907151e-04 -4.481907151e-04 5.88 -3.044872857e-04 -3.044872857e-04 5.90 -1.806394876e-04 -1.806394876e-04 5.92 -7.442321727e-05 -7.442321727e-05 5.94 1.618613413e-05 1.618613413e-05 5.96 4.209662260e-05 4.209662260e-05 5.98 3.855934644e-05 3.855934644e-05 6.00 3.528127601e-05 3.528127601e-05