# 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 = LiNaRb2 # 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 2024-11-27 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 9.379338581e+02 9.379338581e+02 1.26 8.824267611e+02 8.824267611e+02 1.28 8.306218243e+02 8.306218243e+02 1.30 7.822313115e+02 7.822313115e+02 1.32 7.369915267e+02 7.369915267e+02 1.34 6.946636015e+02 6.946636015e+02 1.36 6.550316391e+02 6.550316391e+02 1.38 6.178995190e+02 6.178995190e+02 1.40 5.830846356e+02 5.830846356e+02 1.42 5.504241547e+02 5.504241547e+02 1.44 5.197676451e+02 5.197676451e+02 1.46 4.909775173e+02 4.909775173e+02 1.48 4.639252760e+02 4.639252760e+02 1.50 4.384943080e+02 4.384943080e+02 1.52 4.145733457e+02 4.145733457e+02 1.54 3.920656477e+02 3.920656477e+02 1.56 3.708773760e+02 3.708773760e+02 1.58 3.509231868e+02 3.509231868e+02 1.60 3.321238898e+02 3.321238898e+02 1.62 3.144045552e+02 3.144045552e+02 1.64 2.976940543e+02 2.976940543e+02 1.66 2.819294719e+02 2.819294719e+02 1.68 2.670504450e+02 2.670504450e+02 1.70 2.530011692e+02 2.530011692e+02 1.72 2.397299189e+02 2.397299189e+02 1.74 2.271893125e+02 2.271893125e+02 1.76 2.153341289e+02 2.153341289e+02 1.78 2.041213693e+02 2.041213693e+02 1.80 1.935135908e+02 1.935135908e+02 1.82 1.834744178e+02 1.834744178e+02 1.84 1.739702546e+02 1.739702546e+02 1.86 1.649707289e+02 1.649707289e+02 1.88 1.564468534e+02 1.564468534e+02 1.90 1.483716527e+02 1.483716527e+02 1.92 1.407196560e+02 1.407196560e+02 1.94 1.334673364e+02 1.334673364e+02 1.96 1.265929286e+02 1.265929286e+02 1.98 1.200749439e+02 1.200749439e+02 2.00 1.138953424e+02 1.138953424e+02 2.02 1.080354242e+02 1.080354242e+02 2.04 1.024776590e+02 1.024776590e+02 2.06 9.720703885e+01 9.720703885e+01 2.08 9.220803915e+01 9.220803915e+01 2.10 8.746601285e+01 8.746601285e+01 2.12 8.296692419e+01 8.296692419e+01 2.14 7.869750713e+01 7.869750713e+01 2.16 7.464564975e+01 7.464564975e+01 2.18 7.079993530e+01 7.079993530e+01 2.20 6.714918335e+01 6.714918335e+01 2.22 6.368284327e+01 6.368284327e+01 2.24 6.039053707e+01 6.039053707e+01 2.26 5.726298355e+01 5.726298355e+01 2.28 5.429197782e+01 5.429197782e+01 2.30 5.146896818e+01 5.146896818e+01 2.32 4.878592278e+01 4.878592278e+01 2.34 4.623619696e+01 4.623619696e+01 2.36 4.381287556e+01 4.381287556e+01 2.38 4.150950067e+01 4.150950067e+01 2.40 3.932003689e+01 3.932003689e+01 2.42 3.723883701e+01 3.723883701e+01 2.44 3.526020057e+01 3.526020057e+01 2.46 3.337963876e+01 3.337963876e+01 2.48 3.159251173e+01 3.159251173e+01 2.50 2.989438091e+01 2.989438091e+01 2.52 2.828105217e+01 2.828105217e+01 2.54 2.674855097e+01 2.674855097e+01 2.56 2.529310010e+01 2.529310010e+01 2.58 2.391109992e+01 2.391109992e+01 2.60 2.259888257e+01 2.259888257e+01 2.62 2.135327343e+01 2.135327343e+01 2.64 2.017127299e+01 2.017127299e+01 2.66 1.904981882e+01 1.904981882e+01 2.68 1.798566866e+01 1.798566866e+01 2.70 1.697648828e+01 1.697648828e+01 2.72 1.601952040e+01 1.601952040e+01 2.74 1.511209689e+01 1.511209689e+01 2.76 1.425136214e+01 1.425136214e+01 2.78 1.343531927e+01 1.343531927e+01 2.80 1.266159947e+01 1.266159947e+01 2.82 1.192791410e+01 1.192791410e+01 2.84 1.123208262e+01 1.123208262e+01 2.86 1.057181632e+01 1.057181632e+01 2.88 9.945556678e+00 9.945556678e+00 2.90 9.351411528e+00 9.351411528e+00 2.92 8.787590598e+00 8.787590598e+00 2.94 8.252403114e+00 8.252403114e+00 2.96 7.744255333e+00 7.744255333e+00 2.98 7.261647947e+00 7.261647947e+00 3.00 6.803173311e+00 6.803173311e+00 3.02 6.367512465e+00 6.367512465e+00 3.04 5.953431910e+00 5.953431910e+00 3.06 5.559780141e+00 5.559780141e+00 3.08 5.185483927e+00 5.185483927e+00 3.10 4.829544360e+00 4.829544360e+00 3.12 4.491032684e+00 4.491032684e+00 3.14 4.169005468e+00 4.169005468e+00 3.16 3.862718229e+00 3.862718229e+00 3.18 3.571436548e+00 3.571436548e+00 3.20 3.294464001e+00 3.294464001e+00 3.22 3.031210355e+00 3.031210355e+00 3.24 2.781065666e+00 2.781065666e+00 3.26 2.543460393e+00 2.543460393e+00 3.28 2.317861035e+00 2.317861035e+00 3.30 2.103766022e+00 2.103766022e+00 3.32 1.900701913e+00 1.900701913e+00 3.34 1.708219906e+00 1.708219906e+00 3.36 1.525892696e+00 1.525892696e+00 3.38 1.353311693e+00 1.353311693e+00 3.40 1.190084586e+00 1.190084586e+00 3.42 1.035833259e+00 1.035833259e+00 3.44 8.901920524e-01 8.901920524e-01 3.46 7.528063314e-01 7.528063314e-01 3.48 6.233313581e-01 6.233313581e-01 3.50 5.012758051e-01 5.012758051e-01 3.52 3.862893480e-01 3.862893480e-01 3.54 2.783092382e-01 2.783092382e-01 3.56 1.770096277e-01 1.770096277e-01 3.58 8.207462847e-02 8.207462847e-02 3.60 -6.806066085e-03 -6.806066085e-03 3.62 -9.020701638e-02 -9.020701638e-02 3.64 -1.680674276e-01 -1.680674276e-01 3.66 -2.406767072e-01 -2.406767072e-01 3.68 -3.084033482e-01 -3.084033482e-01 3.70 -3.714131462e-01 -3.714131462e-01 3.72 -4.300321339e-01 -4.300321339e-01 3.74 -4.844318058e-01 -4.844318058e-01 3.76 -5.348277118e-01 -5.348277118e-01 3.78 -5.814475256e-01 -5.814475256e-01 3.80 -6.245072672e-01 -6.245072672e-01 3.82 -6.642115824e-01 -6.642115824e-01 3.84 -7.007540418e-01 -7.007540418e-01 3.86 -7.343174622e-01 -7.343174622e-01 3.88 -7.650742513e-01 -7.650742513e-01 3.90 -7.931867773e-01 -7.931867773e-01 3.92 -8.188077609e-01 -8.188077609e-01 3.94 -8.420806881e-01 -8.420806881e-01 3.96 -8.631515610e-01 -8.631515610e-01 3.98 -8.821818314e-01 -8.821818314e-01 4.00 -8.992319287e-01 -8.992319287e-01 4.02 -9.144146436e-01 -9.144146436e-01 4.04 -9.278355366e-01 -9.278355366e-01 4.06 -9.395934185e-01 -9.395934185e-01 4.08 -9.497808192e-01 -9.497808192e-01 4.10 -9.584844412e-01 -9.584844412e-01 4.12 -9.657855942e-01 -9.657855942e-01 4.14 -9.717606055e-01 -9.717606055e-01 4.16 -9.764812063e-01 -9.764812063e-01 4.18 -9.800148901e-01 -9.800148901e-01 4.20 -9.824252427e-01 -9.824252427e-01 4.22 -9.837722434e-01 -9.837722434e-01 4.24 -9.841125372e-01 -9.841125372e-01 4.26 -9.834996797e-01 -9.834996797e-01 4.28 -9.819843551e-01 -9.819843551e-01 4.30 -9.796145693e-01 -9.796145693e-01 4.32 -9.764358207e-01 -9.764358207e-01 4.34 -9.724912509e-01 -9.724912509e-01 4.36 -9.678217768e-01 -9.678217768e-01 4.38 -9.624662091e-01 -9.624662091e-01 4.40 -9.564613568e-01 -9.564613568e-01 4.42 -9.498421227e-01 -9.498421227e-01 4.44 -9.426415909e-01 -9.426415909e-01 4.46 -9.348911090e-01 -9.348911090e-01 4.48 -9.266203665e-01 -9.266203665e-01 4.50 -9.179519237e-01 -9.179519237e-01 4.52 -9.088324715e-01 -9.088324715e-01 4.54 -8.992502576e-01 -8.992502576e-01 4.56 -8.892327201e-01 -8.892327201e-01 4.58 -8.788055316e-01 -8.788055316e-01 4.60 -8.679927358e-01 -8.679927358e-01 4.62 -8.568168820e-01 -8.568168820e-01 4.64 -8.452991595e-01 -8.452991595e-01 4.66 -8.334595297e-01 -8.334595297e-01 4.68 -8.213168555e-01 -8.213168555e-01 4.70 -8.088890283e-01 -8.088890283e-01 4.72 -7.961930900e-01 -7.961930900e-01 4.74 -7.832453524e-01 -7.832453524e-01 4.76 -7.700615092e-01 -7.700615092e-01 4.78 -7.566567446e-01 -7.566567446e-01 4.80 -7.430458341e-01 -7.430458341e-01 4.82 -7.292432389e-01 -7.292432389e-01 4.84 -7.152631932e-01 -7.152631932e-01 4.86 -7.011197836e-01 -7.011197836e-01 4.88 -6.868270200e-01 -6.868270200e-01 4.90 -6.723988986e-01 -6.723988986e-01 4.92 -6.578494558e-01 -6.578494558e-01 4.94 -6.431928134e-01 -6.431928134e-01 4.96 -6.284432150e-01 -6.284432150e-01 4.98 -6.136150532e-01 -6.136150532e-01 5.00 -5.987228881e-01 -5.987228881e-01 5.02 -5.837814573e-01 -5.837814573e-01 5.04 -5.688056773e-01 -5.688056773e-01 5.06 -5.538106370e-01 -5.538106370e-01 5.08 -5.388115836e-01 -5.388115836e-01 5.10 -5.238239012e-01 -5.238239012e-01 5.12 -5.088630828e-01 -5.088630828e-01 5.14 -4.939446965e-01 -4.939446965e-01 5.16 -4.790843459e-01 -4.790843459e-01 5.18 -4.642976263e-01 -4.642976263e-01 5.20 -4.496000764e-01 -4.496000764e-01 5.22 -4.350071272e-01 -4.350071272e-01 5.24 -4.205340481e-01 -4.205340481e-01 5.26 -4.061958913e-01 -4.061958913e-01 5.28 -3.920074353e-01 -3.920074353e-01 5.30 -3.779831277e-01 -3.779831277e-01 5.32 -3.641370289e-01 -3.641370289e-01 5.34 -3.504827565e-01 -3.504827565e-01 5.36 -3.370334318e-01 -3.370334318e-01 5.38 -3.238016279e-01 -3.238016279e-01 5.40 -3.107993213e-01 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