# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = AlSFeSMgS2 # 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 3.230696917e+02 3.230696917e+02 1.00 3.004266858e+02 3.004266858e+02 1.02 2.793202825e+02 2.793202825e+02 1.04 2.595831593e+02 2.595831593e+02 1.06 2.403976334e+02 2.403976334e+02 1.08 2.219203778e+02 2.219203778e+02 1.10 2.044001139e+02 2.044001139e+02 1.12 1.879791557e+02 1.879791557e+02 1.14 1.727230672e+02 1.727230672e+02 1.16 1.586433113e+02 1.586433113e+02 1.18 1.457143175e+02 1.457143175e+02 1.20 1.338861431e+02 1.338861431e+02 1.22 1.230938437e+02 1.230938437e+02 1.24 1.132642885e+02 1.132642885e+02 1.26 1.043210800e+02 1.043210800e+02 1.28 9.617168561e+01 9.617168561e+01 1.30 8.872410828e+01 8.872410828e+01 1.32 8.191975664e+01 8.191975664e+01 1.34 7.570182067e+01 7.570182067e+01 1.36 7.001608988e+01 7.001608988e+01 1.38 6.481187724e+01 6.481187724e+01 1.40 6.004244506e+01 6.004244506e+01 1.42 5.566515416e+01 5.566515416e+01 1.44 5.164142401e+01 5.164142401e+01 1.46 4.793656901e+01 4.793656901e+01 1.48 4.451955603e+01 4.451955603e+01 1.50 4.136271794e+01 4.136271794e+01 1.52 3.844145262e+01 3.844145262e+01 1.54 3.573405092e+01 3.573405092e+01 1.56 3.322139734e+01 3.322139734e+01 1.58 3.088649065e+01 3.088649065e+01 1.60 2.871417806e+01 2.871417806e+01 1.62 2.669092843e+01 2.669092843e+01 1.64 2.480463048e+01 2.480463048e+01 1.66 2.304441476e+01 2.304441476e+01 1.68 2.140049831e+01 2.140049831e+01 1.70 1.986404945e+01 1.986404945e+01 1.72 1.842707100e+01 1.842707100e+01 1.74 1.708229976e+01 1.708229976e+01 1.76 1.582310110e+01 1.582310110e+01 1.78 1.464323788e+01 1.464323788e+01 1.80 1.353693505e+01 1.353693505e+01 1.82 1.249894034e+01 1.249894034e+01 1.84 1.152446888e+01 1.152446888e+01 1.86 1.060915353e+01 1.060915353e+01 1.88 9.749001549e+00 9.749001549e+00 1.90 8.940356836e+00 8.940356836e+00 1.92 8.179866958e+00 8.179866958e+00 1.94 7.464454245e+00 7.464454245e+00 1.96 6.791290499e+00 6.791290499e+00 1.98 6.157774686e+00 6.157774686e+00 2.00 5.561513243e+00 5.561513243e+00 2.02 5.000302619e+00 5.000302619e+00 2.04 4.472113669e+00 4.472113669e+00 2.06 3.975077692e+00 3.975077692e+00 2.08 3.507473833e+00 3.507473833e+00 2.10 3.067716980e+00 3.067716980e+00 2.12 2.654334633e+00 2.654334633e+00 2.14 2.265940463e+00 2.265940463e+00 2.16 1.901227124e+00 1.901227124e+00 2.18 1.558962486e+00 1.558962486e+00 2.20 1.237986009e+00 1.237986009e+00 2.22 9.372052440e-01 9.372052440e-01 2.24 6.555924575e-01 6.555924575e-01 2.26 3.921805937e-01 3.921805937e-01 2.28 1.460558787e-01 1.460558787e-01 2.30 -8.364985343e-02 -8.364985343e-02 2.32 -2.977657431e-01 -2.977657431e-01 2.34 -4.970842746e-01 -4.970842746e-01 2.36 -6.823627502e-01 -6.823627502e-01 2.38 -8.543247128e-01 -8.543247128e-01 2.40 -1.013661309e+00 -1.013661309e+00 2.42 -1.161032610e+00 -1.161032610e+00 2.44 -1.297068878e+00 -1.297068878e+00 2.46 -1.422371786e+00 -1.422371786e+00 2.48 -1.537515595e+00 -1.537515595e+00 2.50 -1.643048286e+00 -1.643048286e+00 2.52 -1.739492646e+00 -1.739492646e+00 2.54 -1.827347316e+00 -1.827347316e+00 2.56 -1.907087801e+00 -1.907087801e+00 2.58 -1.979167436e+00 -1.979167436e+00 2.60 -2.044018317e+00 -2.044018317e+00 2.62 -2.102052201e+00 -2.102052201e+00 2.64 -2.153661364e+00 -2.153661364e+00 2.66 -2.199219429e+00 -2.199219429e+00 2.68 -2.239082162e+00 -2.239082162e+00 2.70 -2.273588237e+00 -2.273588237e+00 2.72 -2.303059968e+00 -2.303059968e+00 2.74 -2.327804018e+00 -2.327804018e+00 2.76 -2.348112074e+00 -2.348112074e+00 2.78 -2.364261498e+00 -2.364261498e+00 2.80 -2.376515952e+00 -2.376515952e+00 2.82 -2.385125998e+00 -2.385125998e+00 2.84 -2.390329676e+00 -2.390329676e+00 2.86 -2.392353056e+00 -2.392353056e+00 2.88 -2.391410779e+00 -2.391410779e+00 2.90 -2.387706605e+00 -2.387706605e+00 2.92 -2.381434535e+00 -2.381434535e+00 2.94 -2.372785622e+00 -2.372785622e+00 2.96 -2.361964641e+00 -2.361964641e+00 2.98 -2.349183981e+00 -2.349183981e+00 3.00 -2.334649751e+00 -2.334649751e+00 3.02 -2.318528582e+00 -2.318528582e+00 3.04 -2.300883528e+00 -2.300883528e+00 3.06 -2.281565160e+00 -2.281565160e+00 3.08 -2.260547719e+00 -2.260547719e+00 3.10 -2.238298753e+00 -2.238298753e+00 3.12 -2.214933588e+00 -2.214933588e+00 3.14 -2.190557557e+00 -2.190557557e+00 3.16 -2.165270044e+00 -2.165270044e+00 3.18 -2.139164761e+00 -2.139164761e+00 3.20 -2.112330018e+00 -2.112330018e+00 3.22 -2.084848979e+00 -2.084848979e+00 3.24 -2.056799905e+00 -2.056799905e+00 3.26 -2.028256398e+00 -2.028256398e+00 3.28 -1.999287614e+00 -1.999287614e+00 3.30 -1.969958488e+00 -1.969958488e+00 3.32 -1.940329933e+00 -1.940329933e+00 3.34 -1.910459042e+00 -1.910459042e+00 3.36 -1.880399270e+00 -1.880399270e+00 3.38 -1.850200618e+00 -1.850200618e+00 3.40 -1.819909801e+00 -1.819909801e+00 3.42 -1.789570414e+00 -1.789570414e+00 3.44 -1.759223084e+00 -1.759223084e+00 3.46 -1.728905622e+00 -1.728905622e+00 3.48 -1.698653163e+00 -1.698653163e+00 3.50 -1.668498298e+00 -1.668498298e+00 3.52 -1.638471198e+00 -1.638471198e+00 3.54 -1.608599726e+00 -1.608599726e+00 3.56 -1.578909458e+00 -1.578909458e+00 3.58 -1.549423921e+00 -1.549423921e+00 3.60 -1.520165958e+00 -1.520165958e+00 3.62 -1.491154626e+00 -1.491154626e+00 3.64 -1.462407964e+00 -1.462407964e+00 3.66 -1.433942331e+00 -1.433942331e+00 3.68 -1.405772480e+00 -1.405772480e+00 3.70 -1.377911627e+00 -1.377911627e+00 3.72 -1.350371514e+00 -1.350371514e+00 3.74 -1.323162466e+00 -1.323162466e+00 3.76 -1.296293436e+00 -1.296293436e+00 3.78 -1.269772045e+00 -1.269772045e+00 3.80 -1.243604602e+00 -1.243604602e+00 3.82 -1.217796112e+00 -1.217796112e+00 3.84 -1.192350259e+00 -1.192350259e+00 3.86 -1.167269363e+00 -1.167269363e+00 3.88 -1.142554291e+00 -1.142554291e+00 3.90 -1.118204311e+00 -1.118204311e+00 3.92 -1.094216856e+00 -1.094216856e+00 3.94 -1.070587131e+00 -1.070587131e+00 3.96 -1.047307500e+00 -1.047307500e+00 3.98 -1.024366432e+00 -1.024366432e+00 4.00 -1.001746678e+00 -1.001746678e+00 4.02 -9.794218440e-01 -9.794218440e-01 4.04 -9.573493626e-01 -9.573493626e-01 4.06 -9.354539308e-01 -9.354539308e-01 4.08 -9.135791494e-01 -9.135791494e-01 4.10 -8.912743251e-01 -8.912743251e-01 4.12 -8.633237171e-01 -8.633237171e-01 4.14 -8.437918628e-01 -8.437918628e-01 4.16 -8.250313248e-01 -8.250313248e-01 4.18 -8.067402066e-01 -8.067402066e-01 4.20 -7.887960462e-01 -7.887960462e-01 4.22 -7.711359467e-01 -7.711359467e-01 4.24 -7.537396233e-01 -7.537396233e-01 4.26 -7.366349911e-01 -7.366349911e-01 4.28 -7.199105925e-01 -7.199105925e-01 4.30 -7.037317923e-01 -7.037317923e-01 4.32 -6.883521444e-01 -6.883521444e-01 4.34 -6.739570210e-01 -6.739570210e-01 4.36 -6.599859804e-01 -6.599859804e-01 4.38 -6.463192708e-01 -6.463192708e-01 4.40 -6.329513534e-01 -6.329513534e-01 4.42 -6.198768730e-01 -6.198768730e-01 4.44 -6.070906124e-01 -6.070906124e-01 4.46 -5.945874605e-01 -5.945874605e-01 4.48 -5.823623905e-01 -5.823623905e-01 4.50 -5.704104443e-01 -5.704104443e-01 4.52 -5.587267222e-01 -5.587267222e-01 4.54 -5.473063754e-01 -5.473063754e-01 4.56 -5.361446015e-01 -5.361446015e-01 4.58 -5.252366411e-01 -5.252366411e-01 4.60 -5.145777765e-01 -5.145777765e-01 4.62 -5.041633304e-01 -5.041633304e-01 4.64 -4.939886662e-01 -4.939886662e-01 4.66 -4.840491882e-01 -4.840491882e-01 4.68 -4.743403422e-01 -4.743403422e-01 4.70 -4.648576167e-01 -4.648576167e-01 4.72 -4.555965438e-01 -4.555965438e-01 4.74 -4.465527005e-01 -4.465527005e-01 4.76 -4.377173655e-01 -4.377173655e-01 4.78 -4.289993339e-01 -4.289993339e-01 4.80 -4.201239817e-01 -4.201239817e-01 4.82 -4.106276509e-01 -4.106276509e-01 4.84 -3.998193693e-01 -3.998193693e-01 4.86 -3.866415557e-01 -3.866415557e-01 4.88 -3.693785424e-01 -3.693785424e-01 4.90 -3.451991914e-01 -3.451991914e-01 4.92 -3.096442741e-01 -3.096442741e-01 4.94 -2.564981283e-01 -2.564981283e-01 4.96 -1.793681779e-01 -1.793681779e-01 4.98 -7.919463114e-02 -7.919463114e-02 5.00 -9.998893659e-23 -9.977509920e-23 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 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