# 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 = Cl2CsNa # 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 1.482862613e+05 1.482862613e+05 1.32 nan nan 1.34 nan nan 1.36 8.823259518e+04 8.823259518e+04 1.38 7.457707934e+04 7.457707934e+04 1.40 6.318200003e+04 6.318200003e+04 1.42 5.364898790e+04 5.364898790e+04 1.44 4.565416075e+04 4.565416075e+04 1.46 3.893346381e+04 3.893346381e+04 1.48 3.327059420e+04 3.327059420e+04 1.50 2.848842821e+04 2.848842821e+04 1.52 2.444099939e+04 2.444099939e+04 1.54 2.100816202e+04 2.100816202e+04 1.56 1.809053869e+04 1.809053869e+04 1.58 1.560565774e+04 1.560565774e+04 1.60 1.348538207e+04 1.348538207e+04 1.62 1.167273435e+04 1.167273435e+04 1.64 1.012006329e+04 1.012006329e+04 1.66 8.787768742e+03 8.787768742e+03 1.68 7.642536964e+03 7.642536964e+03 1.70 6.656416480e+03 6.656416480e+03 1.72 5.805864838e+03 5.805864838e+03 1.74 5.071089771e+03 5.071089771e+03 1.76 4.435331303e+03 4.435331303e+03 1.78 3.884360243e+03 3.884360243e+03 1.80 3.406123634e+03 3.406123634e+03 1.82 2.990456455e+03 2.990456455e+03 1.84 2.628650411e+03 2.628650411e+03 1.86 2.313295776e+03 2.313295776e+03 1.88 2.038021371e+03 2.038021371e+03 1.90 1.797442174e+03 1.797442174e+03 1.92 1.586923094e+03 1.586923094e+03 1.94 1.402477621e+03 1.402477621e+03 1.96 1.240677329e+03 1.240677329e+03 1.98 1.098570652e+03 1.098570652e+03 2.00 9.736094734e+02 9.736094734e+02 2.02 8.635988620e+02 8.635988620e+02 2.04 7.666477339e+02 7.666477339e+02 2.06 6.811182134e+02 6.811182134e+02 2.08 6.055853770e+02 6.055853770e+02 2.10 5.388109618e+02 5.388109618e+02 2.12 4.796957325e+02 4.796957325e+02 2.14 4.273309027e+02 4.273309027e+02 2.16 3.809045220e+02 3.809045220e+02 2.18 3.397053288e+02 3.397053288e+02 2.20 3.031123141e+02 3.031123141e+02 2.22 2.705799841e+02 2.705799841e+02 2.24 2.416320314e+02 2.416320314e+02 2.26 2.158525758e+02 2.158525758e+02 2.28 1.928660271e+02 1.928660271e+02 2.30 1.723612562e+02 1.723612562e+02 2.32 1.540595710e+02 1.540595710e+02 2.34 1.377118927e+02 1.377118927e+02 2.36 1.231007619e+02 1.231007619e+02 2.38 1.100329432e+02 1.100329432e+02 2.40 9.833784881e+01 9.833784881e+01 2.42 8.786531589e+01 8.786531589e+01 2.44 7.848222066e+01 7.848222066e+01 2.46 7.007075876e+01 7.007075876e+01 2.48 6.252325388e+01 6.252325388e+01 2.50 5.575053150e+01 5.575053150e+01 2.52 4.967121183e+01 4.967121183e+01 2.54 4.421205313e+01 4.421205313e+01 2.56 3.930571611e+01 3.930571611e+01 2.58 3.489708082e+01 3.489708082e+01 2.60 3.093518568e+01 3.093518568e+01 2.62 2.737397415e+01 2.737397415e+01 2.64 2.417241055e+01 2.417241055e+01 2.66 2.129382276e+01 2.129382276e+01 2.68 1.870571024e+01 1.870571024e+01 2.70 1.637871929e+01 1.637871929e+01 2.72 1.428650733e+01 1.428650733e+01 2.74 1.240307187e+01 1.240307187e+01 2.76 1.070848888e+01 1.070848888e+01 2.78 9.186144192e+00 9.186144192e+00 2.80 7.818996630e+00 7.818996630e+00 2.82 6.591718642e+00 6.591718642e+00 2.84 5.490608429e+00 5.490608429e+00 2.86 4.503022403e+00 4.503022403e+00 2.88 3.618150650e+00 3.618150650e+00 2.90 2.826066797e+00 2.826066797e+00 2.92 2.117799586e+00 2.117799586e+00 2.94 1.485382461e+00 1.485382461e+00 2.96 9.212986618e-01 9.212986618e-01 2.98 4.189919039e-01 4.189919039e-01 3.00 -2.743100318e-02 -2.743100318e-02 3.02 -4.232754847e-01 -4.232754847e-01 3.04 -7.735802058e-01 -7.735802058e-01 3.06 -1.082388835e+00 -1.082388835e+00 3.08 -1.353555335e+00 -1.353555335e+00 3.10 -1.590593973e+00 -1.590593973e+00 3.12 -1.797418072e+00 -1.797418072e+00 3.14 -1.976891720e+00 -1.976891720e+00 3.16 -2.130650131e+00 -2.130650131e+00 3.18 -2.261117747e+00 -2.261117747e+00 3.20 -2.370524798e+00 -2.370524798e+00 3.22 -2.460819129e+00 -2.460819129e+00 3.24 -2.533841608e+00 -2.533841608e+00 3.26 -2.591311638e+00 -2.591311638e+00 3.28 -2.634750522e+00 -2.634750522e+00 3.30 -2.665896531e+00 -2.665896531e+00 3.32 -2.685727175e+00 -2.685727175e+00 3.34 -2.695375440e+00 -2.695375440e+00 3.36 -2.695979829e+00 -2.695979829e+00 3.38 -2.688588425e+00 -2.688588425e+00 3.40 -2.674165642e+00 -2.674165642e+00 3.42 -2.653597969e+00 -2.653597969e+00 3.44 -2.627698878e+00 -2.627698878e+00 3.46 -2.597213041e+00 -2.597213041e+00 3.48 -2.562820017e+00 -2.562820017e+00 3.50 -2.525137536e+00 -2.525137536e+00 3.52 -2.484724520e+00 -2.484724520e+00 3.54 -2.442083949e+00 -2.442083949e+00 3.56 -2.397665664e+00 -2.397665664e+00 3.58 -2.351869187e+00 -2.351869187e+00 3.60 -2.305147162e+00 -2.305147162e+00 3.62 -2.257691576e+00 -2.257691576e+00 3.64 -2.209766170e+00 -2.209766170e+00 3.66 -2.161601629e+00 -2.161601629e+00 3.68 -2.113393322e+00 -2.113393322e+00 3.70 -2.065304651e+00 -2.065304651e+00 3.72 -2.017700934e+00 -2.017700934e+00 3.74 -1.970504723e+00 -1.970504723e+00 3.76 -1.923716115e+00 -1.923716115e+00 3.78 -1.877402327e+00 -1.877402327e+00 3.80 -1.831623835e+00 -1.831623835e+00 3.82 -1.786428618e+00 -1.786428618e+00 3.84 -1.741875125e+00 -1.741875125e+00 3.86 -1.697953469e+00 -1.697953469e+00 3.88 -1.654675483e+00 -1.654675483e+00 3.90 -1.612051397e+00 -1.612051397e+00 3.92 -1.570086880e+00 -1.570086880e+00 3.94 -1.528784220e+00 -1.528784220e+00 3.96 -1.488154593e+00 -1.488154593e+00 3.98 -1.448259837e+00 -1.448259837e+00 4.00 -1.409046808e+00 -1.409046808e+00 4.02 -1.370467577e+00 -1.370467577e+00 4.04 -1.332981798e+00 -1.332981798e+00 4.06 -1.296086325e+00 -1.296086325e+00 4.08 -1.259719810e+00 -1.259719810e+00 4.10 -1.223897447e+00 -1.223897447e+00 4.12 -1.188631042e+00 -1.188631042e+00 4.14 -1.153929330e+00 -1.153929330e+00 4.16 -1.119798293e+00 -1.119798293e+00 4.18 -1.086241442e+00 -1.086241442e+00 4.20 -1.053260090e+00 -1.053260090e+00 4.22 -1.020853616e+00 -1.020853616e+00 4.24 -9.890197055e-01 -9.890197055e-01 4.26 -9.577545932e-01 -9.577545932e-01 4.28 -9.270532877e-01 -9.270532877e-01 4.30 -8.969097928e-01 -8.969097928e-01 4.32 -8.673173217e-01 -8.673173217e-01 4.34 -8.382685028e-01 -8.382685028e-01 4.36 -8.097555806e-01 -8.097555806e-01 4.38 -7.817706091e-01 -7.817706091e-01 4.40 -7.543056373e-01 -7.543056373e-01 4.42 -7.273528869e-01 -7.273528869e-01 4.44 -7.009049197e-01 -7.009049197e-01 4.46 -6.749547947e-01 -6.749547947e-01 4.48 -6.494962114e-01 -6.494962114e-01 4.50 -6.245236391e-01 -6.245236391e-01 4.52 -6.000324300e-01 -6.000324300e-01 4.54 -5.760189122e-01 -5.760189122e-01 4.56 -5.524799362e-01 -5.524799362e-01 4.58 -5.294145826e-01 -5.294145826e-01 4.60 -5.068224798e-01 -5.068224798e-01 4.62 -4.847039694e-01 -4.847039694e-01 4.64 -4.630574467e-01 -4.630574467e-01 4.66 -4.418901692e-01 -4.418901692e-01 4.68 -4.212046730e-01 -4.212046730e-01 4.70 -4.010076448e-01 -4.010076448e-01 4.72 -3.813047496e-01 -3.813047496e-01 4.74 -3.621023466e-01 -3.621023466e-01 4.76 -3.434073384e-01 -3.434073384e-01 4.78 -3.252270060e-01 -3.252270060e-01 4.80 -3.075688311e-01 -3.075688311e-01 4.82 -2.904403094e-01 -2.904403094e-01 4.84 -2.738487594e-01 -2.738487594e-01 4.86 -2.578011289e-01 -2.578011289e-01 4.88 -2.423818109e-01 -2.423818109e-01 4.90 -2.276574055e-01 -2.276574055e-01 4.92 -2.134644280e-01 -2.134644280e-01 4.94 -1.998096330e-01 -1.998096330e-01 4.96 -1.866982687e-01 -1.866982687e-01 4.98 -1.741339716e-01 -1.741339716e-01 5.00 -1.621186822e-01 -1.621186822e-01 5.02 -1.506525816e-01 -1.506525816e-01 5.04 -1.397340534e-01 -1.397340534e-01 5.06 -1.293596684e-01 -1.293596684e-01 5.08 -1.195241940e-01 -1.195241940e-01 5.10 -1.102206277e-01 -1.102206277e-01 5.12 -1.014402532e-01 -1.014402532e-01 5.14 -9.317271769e-02 -9.317271769e-02 5.16 -8.540612903e-02 -8.540612903e-02 5.18 -7.812717035e-02 -7.812717035e-02 5.20 -7.132122931e-02 -7.132122931e-02 5.22 -6.497253965e-02 -6.497253965e-02 5.24 -5.906433203e-02 -5.906433203e-02 5.26 -5.357899143e-02 -5.357899143e-02 5.28 -4.849821798e-02 -4.849821798e-02 5.30 -4.380318870e-02 -4.380318870e-02 5.32 -3.947471728e-02 -3.947471728e-02 5.34 -3.549340964e-02 -3.549340964e-02 5.36 -3.183981289e-02 -3.183981289e-02 5.38 -2.849455597e-02 -2.849455597e-02 5.40 -2.543848018e-02 -2.543848018e-02 5.42 -2.265275841e-02 -2.265275841e-02 5.44 -2.011900208e-02 -2.011900208e-02 5.46 -1.781935506e-02 -1.781935506e-02 5.48 -1.573657440e-02 -1.573657440e-02 5.50 -1.385394863e-02 -1.385394863e-02 5.52 -1.218299957e-02 -1.218299957e-02 5.54 -1.067808094e-02 -1.067808094e-02 5.56 -9.324189233e-03 -9.324189233e-03 5.58 -8.108460060e-03 -8.108460060e-03 5.60 -7.018795218e-03 -7.018795218e-03 5.62 -6.043866855e-03 -6.043866855e-03 5.64 -5.173112906e-03 -5.173112906e-03 5.66 -4.396724918e-03 -4.396724918e-03 5.68 -3.705629312e-03 -3.705629312e-03 5.70 -3.201838741e-03 -3.201838741e-03 5.72 -2.831189207e-03 -2.831189207e-03 5.74 -2.494156362e-03 -2.494156362e-03 5.76 -2.188108072e-03 -2.188108072e-03 5.78 -1.910581132e-03 -1.910581132e-03 5.80 -1.659274077e-03 -1.659274077e-03 5.82 -1.432039942e-03 -1.432039942e-03 5.84 -1.226879019e-03 -1.226879019e-03 5.86 -1.041931634e-03 -1.041931634e-03 5.88 -8.754709912e-04 -8.754709912e-04 5.90 -7.258961211e-04 -7.258961211e-04 5.92 -5.917249449e-04 -5.917249449e-04 5.94 -4.715874963e-04 -4.715874963e-04 5.96 -3.642193143e-04 -3.642193143e-04 5.98 -2.858028643e-04 -2.858028643e-04 6.00 -2.644279038e-04 -2.644279038e-04