# 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 = CMn2Si # 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 3.442103830e+02 3.442103830e+02 1.00 3.214951858e+02 3.214951858e+02 1.02 3.004804698e+02 3.004804698e+02 1.04 2.810180750e+02 2.810180750e+02 1.06 2.629748486e+02 2.629748486e+02 1.08 2.462309017e+02 2.462309017e+02 1.10 2.306780916e+02 2.306780916e+02 1.12 2.162187015e+02 2.162187015e+02 1.14 2.027642890e+02 2.027642890e+02 1.16 1.902346763e+02 1.902346763e+02 1.18 1.785570659e+02 1.785570659e+02 1.20 1.676652640e+02 1.676652640e+02 1.22 1.574989943e+02 1.574989943e+02 1.24 1.480032940e+02 1.480032940e+02 1.26 1.391279797e+02 1.391279797e+02 1.28 1.308271718e+02 1.308271718e+02 1.30 1.230588755e+02 1.230588755e+02 1.32 1.157846048e+02 1.157846048e+02 1.34 1.089690498e+02 1.089690498e+02 1.36 1.025797784e+02 1.025797784e+02 1.38 9.658696992e+01 9.658696992e+01 1.40 9.101211221e+01 9.101211221e+01 1.42 8.695520171e+01 8.695520171e+01 1.44 8.403763578e+01 8.403763578e+01 1.46 8.147438090e+01 8.147438090e+01 1.48 7.882747652e+01 7.882747652e+01 1.50 7.588694869e+01 7.588694869e+01 1.52 7.258764996e+01 7.258764996e+01 1.54 6.895108268e+01 6.895108268e+01 1.56 6.504564646e+01 6.504564646e+01 1.58 6.096023941e+01 6.096023941e+01 1.60 5.678743126e+01 5.678743126e+01 1.62 5.261338489e+01 5.261338489e+01 1.64 4.851242175e+01 4.851242175e+01 1.66 4.454470743e+01 4.454470743e+01 1.68 4.075594043e+01 4.075594043e+01 1.70 3.717826252e+01 3.717826252e+01 1.72 3.383184056e+01 3.383184056e+01 1.74 3.072674358e+01 3.072674358e+01 1.76 2.786487674e+01 2.786487674e+01 1.78 2.524181636e+01 2.524181636e+01 1.80 2.284846082e+01 2.284846082e+01 1.82 2.067245743e+01 2.067245743e+01 1.84 1.869939165e+01 1.869939165e+01 1.86 1.691374833e+01 1.691374833e+01 1.88 1.529966585e+01 1.529966585e+01 1.90 1.384150001e+01 1.384150001e+01 1.92 1.252423082e+01 1.252423082e+01 1.94 1.133374099e+01 1.133374099e+01 1.96 1.025698934e+01 1.025698934e+01 1.98 9.282101252e+00 9.282101252e+00 2.00 8.398395947e+00 8.398395947e+00 2.02 7.596367271e+00 7.596367271e+00 2.04 6.867631129e+00 6.867631129e+00 2.06 6.204850952e+00 6.204850952e+00 2.08 5.601640645e+00 5.601640645e+00 2.10 5.052365964e+00 5.052365964e+00 2.12 4.551957239e+00 4.551957239e+00 2.14 4.095841822e+00 4.095841822e+00 2.16 3.679894291e+00 3.679894291e+00 2.18 3.300391787e+00 3.300391787e+00 2.20 2.953973775e+00 2.953973775e+00 2.22 2.637605898e+00 2.637605898e+00 2.24 2.348547530e+00 2.348547530e+00 2.26 2.084322521e+00 2.084322521e+00 2.28 1.842692953e+00 1.842692953e+00 2.30 1.621635528e+00 1.621635528e+00 2.32 1.419320305e+00 1.419320305e+00 2.34 1.234091611e+00 1.234091611e+00 2.36 1.064450855e+00 1.064450855e+00 2.38 9.090410548e-01 9.090410548e-01 2.40 7.666337779e-01 7.666337779e-01 2.42 6.361565454e-01 6.361565454e-01 2.44 5.166866047e-01 5.166866047e-01 2.46 4.073750877e-01 4.073750877e-01 2.48 3.074365960e-01 3.074365960e-01 2.50 2.161447179e-01 2.161447179e-01 2.52 1.328278483e-01 1.328278483e-01 2.54 5.686528224e-02 5.686528224e-02 2.56 -1.231642216e-02 -1.231642216e-02 2.58 -7.524684008e-02 -7.524684008e-02 2.60 -1.325328297e-01 -1.325328297e-01 2.62 -1.614611375e-01 -1.614611375e-01 2.64 -1.432912062e-01 -1.432912062e-01 2.66 -8.801294131e-02 -8.801294131e-02 2.68 -4.364490918e-03 -4.364490918e-03 2.70 1.001750179e-01 1.001750179e-01 2.72 2.192480150e-01 2.192480150e-01 2.74 3.474927045e-01 3.474927045e-01 2.76 4.804281229e-01 4.804281229e-01 2.78 6.143497679e-01 6.143497679e-01 2.80 7.462347609e-01 7.462347609e-01 2.82 8.736559884e-01 8.736559884e-01 2.84 9.947047371e-01 9.947047371e-01 2.86 1.107920940e+00 1.107920940e+00 2.88 1.212230633e+00 1.212230633e+00 2.90 1.306890034e+00 1.306890034e+00 2.92 1.391435598e+00 1.391435598e+00 2.94 1.465639669e+00 1.465639669e+00 2.96 1.529471203e+00 1.529471203e+00 2.98 1.583061059e+00 1.583061059e+00 3.00 1.626671544e+00 1.626671544e+00 3.02 1.660669728e+00 1.660669728e+00 3.04 1.685504207e+00 1.685504207e+00 3.06 1.701684973e+00 1.701684973e+00 3.08 1.709766066e+00 1.709766066e+00 3.10 1.710330731e+00 1.710330731e+00 3.12 1.703978803e+00 1.703978803e+00 3.14 1.691316084e+00 1.691316084e+00 3.16 1.672945489e+00 1.672945489e+00 3.18 1.649459746e+00 1.649459746e+00 3.20 1.621435479e+00 1.621435479e+00 3.22 1.589428492e+00 1.589428492e+00 3.24 1.553970108e+00 1.553970108e+00 3.26 1.515564429e+00 1.515564429e+00 3.28 1.474686373e+00 1.474686373e+00 3.30 1.431780399e+00 1.431780399e+00 3.32 1.387259810e+00 1.387259810e+00 3.34 1.341506533e+00 1.341506533e+00 3.36 1.294871323e+00 1.294871323e+00 3.38 1.247674288e+00 1.247674288e+00 3.40 1.200205695e+00 1.200205695e+00 3.42 1.152727002e+00 1.152727002e+00 3.44 1.105472047e+00 1.105472047e+00 3.46 1.058648377e+00 1.058648377e+00 3.48 1.012438664e+00 1.012438664e+00 3.50 9.670021839e-01 9.670021839e-01 3.52 9.224763318e-01 9.224763318e-01 3.54 8.789781448e-01 8.789781448e-01 3.56 8.366058184e-01 8.366058184e-01 3.58 7.954402036e-01 7.954402036e-01 3.60 7.555462632e-01 7.555462632e-01 3.62 7.169744828e-01 7.169744828e-01 3.64 6.797622296e-01 6.797622296e-01 3.66 6.439350471e-01 6.439350471e-01 3.68 6.095078859e-01 6.095078859e-01 3.70 5.764862672e-01 5.764862672e-01 3.72 5.448673739e-01 5.448673739e-01 3.74 5.146410732e-01 5.146410732e-01 3.76 4.857908672e-01 4.857908672e-01 3.78 4.582947742e-01 4.582947742e-01 3.80 4.321261426e-01 4.321261426e-01 3.82 4.072543978e-01 4.072543978e-01 3.84 3.836457262e-01 3.836457262e-01 3.86 3.612636985e-01 3.612636985e-01 3.88 3.400698345e-01 3.400698345e-01 3.90 3.200241136e-01 3.200241136e-01 3.92 3.010854339e-01 3.010854339e-01 3.94 2.832120222e-01 2.832120222e-01 3.96 2.663617995e-01 2.663617995e-01 3.98 2.504927070e-01 2.504927070e-01 4.00 2.355631784e-01 2.355631784e-01 4.02 2.215328489e-01 2.215328489e-01 4.04 2.083627246e-01 2.083627246e-01 4.06 1.960151511e-01 1.960151511e-01 4.08 1.844537791e-01 1.844537791e-01 4.10 1.736435299e-01 1.736435299e-01 4.12 1.635505626e-01 1.635505626e-01 4.14 1.541422396e-01 1.541422396e-01 4.16 1.453870942e-01 1.453870942e-01 4.18 1.372547977e-01 1.372547977e-01 4.20 1.297161270e-01 1.297161270e-01 4.22 1.227429330e-01 1.227429330e-01 4.24 1.163081092e-01 1.163081092e-01 4.26 1.103855607e-01 1.103855607e-01 4.28 1.049501746e-01 1.049501746e-01 4.30 9.997778950e-02 9.997778950e-02 4.32 9.544516725e-02 9.544516725e-02 4.34 9.132996390e-02 9.132996390e-02 4.36 8.761070198e-02 8.761070198e-02 4.38 8.426674330e-02 8.426674330e-02 4.40 8.127826223e-02 8.127826223e-02 4.42 7.862621959e-02 7.862621959e-02 4.44 7.629233736e-02 7.629233736e-02 4.46 7.425907375e-02 7.425907375e-02 4.48 7.250959904e-02 7.250959904e-02 4.50 7.102777203e-02 7.102777203e-02 4.52 6.979811698e-02 6.979811698e-02 4.54 6.880580127e-02 6.880580127e-02 4.56 6.803661363e-02 6.803661363e-02 4.58 6.747694287e-02 6.747694287e-02 4.60 6.711375729e-02 6.711375729e-02 4.62 6.693458466e-02 6.693458466e-02 4.64 6.692749259e-02 6.692749259e-02 4.66 6.708106977e-02 6.708106977e-02 4.68 6.738440738e-02 6.738440738e-02 4.70 6.782708133e-02 6.782708133e-02 4.72 6.839913486e-02 6.839913486e-02 4.74 6.909106171e-02 6.909106171e-02 4.76 6.989378974e-02 6.989378974e-02 4.78 7.079866515e-02 7.079866515e-02 4.80 7.179743701e-02 7.179743701e-02 4.82 7.288224243e-02 7.288224243e-02 4.84 7.404559206e-02 7.404559206e-02 4.86 7.528035612e-02 7.528035612e-02 4.88 7.657975081e-02 7.657975081e-02 4.90 7.793732520e-02 7.793732520e-02 4.92 7.889532350e-02 7.889532350e-02 4.94 7.376459744e-02 7.376459744e-02 4.96 5.014305222e-02 5.014305222e-02 4.98 8.591105921e-03 8.591105921e-03 5.00 -4.472073533e-23 -4.470891136e-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 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00