# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = CFe2Si # 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 3.984396566e+02 3.984396566e+02 1.00 3.694590205e+02 3.694590205e+02 1.02 3.509739864e+02 3.509739864e+02 1.04 3.504163631e+02 3.504163631e+02 1.06 3.593098417e+02 3.593098417e+02 1.08 3.717417632e+02 3.717417632e+02 1.10 3.838758654e+02 3.838758654e+02 1.12 3.933822561e+02 3.933822561e+02 1.14 3.990034854e+02 3.990034854e+02 1.16 4.002267206e+02 4.002267206e+02 1.18 3.970389988e+02 3.970389988e+02 1.20 3.897465003e+02 3.897465003e+02 1.22 3.788431615e+02 3.788431615e+02 1.24 3.649170514e+02 3.649170514e+02 1.26 3.485852796e+02 3.485852796e+02 1.28 3.304503709e+02 3.304503709e+02 1.30 3.110725242e+02 3.110725242e+02 1.32 2.909534860e+02 2.909534860e+02 1.34 2.705287411e+02 2.705287411e+02 1.36 2.501654949e+02 2.501654949e+02 1.38 2.301645921e+02 2.301645921e+02 1.40 2.107649255e+02 2.107649255e+02 1.42 1.921493119e+02 1.921493119e+02 1.44 1.744511002e+02 1.744511002e+02 1.46 1.577609663e+02 1.577609663e+02 1.48 1.421335466e+02 1.421335466e+02 1.50 1.275936721e+02 1.275936721e+02 1.52 1.141420581e+02 1.141420581e+02 1.54 1.017603901e+02 1.017603901e+02 1.56 9.041577282e+01 9.041577282e+01 1.58 8.006455448e+01 8.006455448e+01 1.60 7.065556154e+01 7.065556154e+01 1.62 6.213278513e+01 6.213278513e+01 1.64 5.443757655e+01 5.443757655e+01 1.66 4.751032719e+01 4.751032719e+01 1.68 4.129164786e+01 4.129164786e+01 1.70 3.572339973e+01 3.572339973e+01 1.72 3.074951389e+01 3.074951389e+01 1.74 2.631658041e+01 2.631658041e+01 1.76 2.237423354e+01 2.237423354e+01 1.78 1.887536443e+01 1.887536443e+01 1.80 1.577623917e+01 1.577623917e+01 1.82 1.303652744e+01 1.303652744e+01 1.84 1.061925537e+01 1.061925537e+01 1.86 8.490701323e+00 8.490701323e+00 1.88 6.620249039e+00 6.620249039e+00 1.90 4.980211192e+00 4.980211192e+00 1.92 3.545641654e+00 3.545641654e+00 1.94 2.294125387e+00 2.294125387e+00 1.96 1.205516825e+00 1.205516825e+00 1.98 2.617023624e-01 2.617023624e-01 2.00 -5.535940384e-01 -5.535940384e-01 2.02 -1.254978312e+00 -1.254978312e+00 2.04 -1.855541272e+00 -1.855541272e+00 2.06 -2.367019466e+00 -2.367019466e+00 2.08 -2.799927383e+00 -2.799927383e+00 2.10 -3.163675813e+00 -3.163675813e+00 2.12 -3.466678954e+00 -3.466678954e+00 2.14 -3.716451733e+00 -3.716451733e+00 2.16 -3.919698009e+00 -3.919698009e+00 2.18 -4.082388065e+00 -4.082388065e+00 2.20 -4.209831688e+00 -4.209831688e+00 2.22 -4.306746906e+00 -4.306746906e+00 2.24 -4.377319488e+00 -4.377319488e+00 2.26 -4.425256834e+00 -4.425256834e+00 2.28 -4.453836670e+00 -4.453836670e+00 2.30 -4.465951143e+00 -4.465951143e+00 2.32 -4.464146772e+00 -4.464146772e+00 2.34 -4.450660508e+00 -4.450660508e+00 2.36 -4.427452367e+00 -4.427452367e+00 2.38 -4.396220455e+00 -4.396220455e+00 2.40 -4.358129046e+00 -4.358129046e+00 2.42 -4.313912489e+00 -4.313912489e+00 2.44 -4.264236681e+00 -4.264236681e+00 2.46 -4.209717748e+00 -4.209717748e+00 2.48 -4.150925320e+00 -4.150925320e+00 2.50 -4.088385600e+00 -4.088385600e+00 2.52 -4.022584225e+00 -4.022584225e+00 2.54 -3.953968975e+00 -3.953968975e+00 2.56 -3.882952292e+00 -3.882952292e+00 2.58 -3.809913659e+00 -3.809913659e+00 2.60 -3.735201817e+00 -3.735201817e+00 2.62 -3.659136856e+00 -3.659136856e+00 2.64 -3.582012166e+00 -3.582012166e+00 2.66 -3.504096268e+00 -3.504096268e+00 2.68 -3.425634533e+00 -3.425634533e+00 2.70 -3.346850788e+00 -3.346850788e+00 2.72 -3.267948821e+00 -3.267948821e+00 2.74 -3.189113792e+00 -3.189113792e+00 2.76 -3.110513556e+00 -3.110513556e+00 2.78 -3.032299893e+00 -3.032299893e+00 2.80 -2.954609669e+00 -2.954609669e+00 2.82 -2.877565917e+00 -2.877565917e+00 2.84 -2.801278846e+00 -2.801278846e+00 2.86 -2.725846791e+00 -2.725846791e+00 2.88 -2.651357097e+00 -2.651357097e+00 2.90 -2.577886942e+00 -2.577886942e+00 2.92 -2.505504114e+00 -2.505504114e+00 2.94 -2.434267729e+00 -2.434267729e+00 2.96 -2.364228905e+00 -2.364228905e+00 2.98 -2.295431392e+00 -2.295431392e+00 3.00 -2.227912158e+00 -2.227912158e+00 3.02 -2.161701935e+00 -2.161701935e+00 3.04 -2.096825729e+00 -2.096825729e+00 3.06 -2.033303297e+00 -2.033303297e+00 3.08 -1.971149588e+00 -1.971149588e+00 3.10 -1.910375156e+00 -1.910375156e+00 3.12 -1.850986543e+00 -1.850986543e+00 3.14 -1.792986639e+00 -1.792986639e+00 3.16 -1.736375008e+00 -1.736375008e+00 3.18 -1.681148202e+00 -1.681148202e+00 3.20 -1.627300047e+00 -1.627300047e+00 3.22 -1.574821905e+00 -1.574821905e+00 3.24 -1.523702924e+00 -1.523702924e+00 3.26 -1.473930266e+00 -1.473930266e+00 3.28 -1.425489319e+00 -1.425489319e+00 3.30 -1.378363894e+00 -1.378363894e+00 3.32 -1.332536403e+00 -1.332536403e+00 3.34 -1.287988033e+00 -1.287988033e+00 3.36 -1.244698893e+00 -1.244698893e+00 3.38 -1.202648165e+00 -1.202648165e+00 3.40 -1.161814230e+00 -1.161814230e+00 3.42 -1.122174791e+00 -1.122174791e+00 3.44 -1.083706985e+00 -1.083706985e+00 3.46 -1.046387486e+00 -1.046387486e+00 3.48 -1.010192599e+00 -1.010192599e+00 3.50 -9.750983421e-01 -9.750983421e-01 3.52 -9.410805325e-01 -9.410805325e-01 3.54 -9.081148524e-01 -9.081148524e-01 3.56 -8.761769175e-01 -8.761769175e-01 3.58 -8.452423357e-01 -8.452423357e-01 3.60 -8.152867618e-01 -8.152867618e-01 3.62 -7.862859460e-01 -7.862859460e-01 3.64 -7.582157789e-01 -7.582157789e-01 3.66 -7.310523308e-01 -7.310523308e-01 3.68 -7.047718879e-01 -7.047718879e-01 3.70 -6.793509840e-01 -6.793509840e-01 3.72 -6.547664297e-01 -6.547664297e-01 3.74 -6.309953371e-01 -6.309953371e-01 3.76 -6.080151420e-01 -6.080151420e-01 3.78 -5.858036243e-01 -5.858036243e-01 3.80 -5.643389241e-01 -5.643389241e-01 3.82 -5.435995565e-01 -5.435995565e-01 3.84 -5.235644247e-01 -5.235644247e-01 3.86 -5.042128294e-01 -5.042128294e-01 3.88 -4.855244784e-01 -4.855244784e-01 3.90 -4.674794929e-01 -4.674794929e-01 3.92 -4.500584133e-01 -4.500584133e-01 3.94 -4.332422027e-01 -4.332422027e-01 3.96 -4.170122503e-01 -4.170122503e-01 3.98 -4.013503720e-01 -4.013503720e-01 4.00 -3.862388117e-01 -3.862388117e-01 4.02 -3.716602401e-01 -3.716602401e-01 4.04 -3.575977539e-01 -3.575977539e-01 4.06 -3.440348729e-01 -3.440348729e-01 4.08 -3.309555375e-01 -3.309555375e-01 4.10 -3.183441052e-01 -3.183441052e-01 4.12 -3.061853459e-01 -3.061853459e-01 4.14 -2.944644377e-01 -2.944644377e-01 4.16 -2.831669617e-01 -2.831669617e-01 4.18 -2.722788963e-01 -2.722788963e-01 4.20 -2.617866112e-01 -2.617866112e-01 4.22 -2.516768614e-01 -2.516768614e-01 4.24 -2.419367809e-01 -2.419367809e-01 4.26 -2.325156761e-01 -2.325156761e-01 4.28 -2.226471355e-01 -2.226471355e-01 4.30 -2.103367310e-01 -2.103367310e-01 4.32 -1.951302620e-01 -1.951302620e-01 4.34 -1.854631195e-01 -1.854631195e-01 4.36 -1.782253377e-01 -1.782253377e-01 4.38 -1.712569044e-01 -1.712569044e-01 4.40 -1.645484161e-01 -1.645484161e-01 4.42 -1.580907643e-01 -1.580907643e-01 4.44 -1.518751280e-01 -1.518751280e-01 4.46 -1.458929666e-01 -1.458929666e-01 4.48 -1.401360128e-01 -1.401360128e-01 4.50 -1.345962658e-01 -1.345962658e-01 4.52 -1.292659835e-01 -1.292659835e-01 4.54 -1.241376765e-01 -1.241376765e-01 4.56 -1.192041008e-01 -1.192041008e-01 4.58 -1.144582510e-01 -1.144582510e-01 4.60 -1.098933538e-01 -1.098933538e-01 4.62 -1.055028615e-01 -1.055028615e-01 4.64 -1.012804455e-01 -1.012804455e-01 4.66 -9.721998990e-02 -9.721998990e-02 4.68 -9.331558555e-02 -9.331558555e-02 4.70 -8.956152367e-02 -8.956152367e-02 4.72 -8.595229011e-02 -8.595229011e-02 4.74 -8.248255943e-02 -8.248255943e-02 4.76 -7.914718920e-02 -7.914718920e-02 4.78 -7.594121445e-02 -7.594121445e-02 4.80 -7.285984214e-02 -7.285984214e-02 4.82 -6.989844593e-02 -6.989844593e-02 4.84 -6.705256092e-02 -6.705256092e-02 4.86 -6.431787855e-02 -6.431787855e-02 4.88 -6.169024172e-02 -6.169024172e-02 4.90 -5.916563991e-02 -5.916563991e-02 4.92 -5.681325371e-02 -5.681325371e-02 4.94 -5.546542287e-02 -5.546542287e-02 4.96 -5.527951015e-02 -5.527951015e-02 4.98 -4.411268180e-02 -4.411268180e-02 5.00 -6.042389569e-23 -6.040795501e-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 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