# 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 = Fe2MnSi # 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 5.031971774e+02 5.031971774e+02 1.00 4.675154152e+02 4.675154152e+02 1.02 4.432132994e+02 4.432132994e+02 1.04 4.375932778e+02 4.375932778e+02 1.06 4.420593082e+02 4.420593082e+02 1.08 4.505906486e+02 4.505906486e+02 1.10 4.592556096e+02 4.592556096e+02 1.12 4.656417257e+02 4.656417257e+02 1.14 4.684214760e+02 4.684214760e+02 1.16 4.670237477e+02 4.670237477e+02 1.18 4.613880887e+02 4.613880887e+02 1.20 4.517828279e+02 4.517828279e+02 1.22 4.386724678e+02 4.386724678e+02 1.24 4.226228419e+02 4.226228419e+02 1.26 4.042348538e+02 4.042348538e+02 1.28 3.840997671e+02 3.840997671e+02 1.30 3.627704771e+02 3.627704771e+02 1.32 3.407445068e+02 3.407445068e+02 1.34 3.184554355e+02 3.184554355e+02 1.36 2.962702317e+02 2.962702317e+02 1.38 2.744906293e+02 2.744906293e+02 1.40 2.533570925e+02 2.533570925e+02 1.42 2.330543398e+02 2.330543398e+02 1.44 2.137176778e+02 2.137176778e+02 1.46 1.954395834e+02 1.954395834e+02 1.48 1.782761870e+02 1.782761870e+02 1.50 1.622534044e+02 1.622534044e+02 1.52 1.473725652e+02 1.473725652e+02 1.54 1.336154668e+02 1.336154668e+02 1.56 1.209488170e+02 1.209488170e+02 1.58 1.093280680e+02 1.093280680e+02 1.60 9.870067487e+01 9.870067487e+01 1.62 8.900881188e+01 8.900881188e+01 1.64 8.019160038e+01 8.019160038e+01 1.66 7.218689825e+01 7.218689825e+01 1.68 6.493270184e+01 6.493270184e+01 1.70 5.836820803e+01 5.836820803e+01 1.72 5.243457449e+01 5.243457449e+01 1.74 4.707540418e+01 4.707540418e+01 1.76 4.223694940e+01 4.223694940e+01 1.78 3.786796436e+01 3.786796436e+01 1.80 3.391893132e+01 3.391893132e+01 1.82 3.033957965e+01 3.033957965e+01 1.84 2.706867375e+01 2.706867375e+01 1.86 2.363642427e+01 2.363642427e+01 1.88 2.113215127e+01 2.113215127e+01 1.90 1.919218045e+01 1.919218045e+01 1.92 1.873882989e+01 1.873882989e+01 1.94 1.926529817e+01 1.926529817e+01 1.96 2.011585162e+01 2.011585162e+01 1.98 2.089541568e+01 2.089541568e+01 2.00 2.138936018e+01 2.138936018e+01 2.02 2.150395837e+01 2.150395837e+01 2.04 2.122316833e+01 2.122316833e+01 2.06 2.057781202e+01 2.057781202e+01 2.08 1.962404987e+01 1.962404987e+01 2.10 1.842878862e+01 1.842878862e+01 2.12 1.706018364e+01 1.706018364e+01 2.14 1.558181536e+01 1.558181536e+01 2.16 1.404946982e+01 1.404946982e+01 2.18 1.250970983e+01 1.250970983e+01 2.20 1.099963066e+01 1.099963066e+01 2.22 9.547355367e+00 9.547355367e+00 2.24 8.172962359e+00 8.172962359e+00 2.26 6.889623181e+00 6.889623181e+00 2.28 5.704796111e+00 5.704796111e+00 2.30 4.621380777e+00 4.621380777e+00 2.32 3.638775694e+00 3.638775694e+00 2.34 2.753806296e+00 2.753806296e+00 2.36 1.961513486e+00 1.961513486e+00 2.38 1.255817281e+00 1.255817281e+00 2.40 6.303341305e-01 6.303341305e-01 2.42 7.869930509e-02 7.869930509e-02 2.44 -4.054721341e-01 -4.054721341e-01 2.46 -8.283690134e-01 -8.283690134e-01 2.48 -1.195824573e+00 -1.195824573e+00 2.50 -1.513216118e+00 -1.513216118e+00 2.52 -1.785434720e+00 -1.785434720e+00 2.54 -2.016938855e+00 -2.016938855e+00 2.56 -2.211802756e+00 -2.211802756e+00 2.58 -2.373747511e+00 -2.373747511e+00 2.60 -2.506169475e+00 -2.506169475e+00 2.62 -2.612166434e+00 -2.612166434e+00 2.64 -2.694561824e+00 -2.694561824e+00 2.66 -2.755927067e+00 -2.755927067e+00 2.68 -2.798602141e+00 -2.798602141e+00 2.70 -2.824714614e+00 -2.824714614e+00 2.72 -2.836197154e+00 -2.836197154e+00 2.74 -2.834803680e+00 -2.834803680e+00 2.76 -2.822124265e+00 -2.822124265e+00 2.78 -2.799598850e+00 -2.799598850e+00 2.80 -2.768529877e+00 -2.768529877e+00 2.82 -2.730093944e+00 -2.730093944e+00 2.84 -2.685352504e+00 -2.685352504e+00 2.86 -2.635261737e+00 -2.635261737e+00 2.88 -2.580681624e+00 -2.580681624e+00 2.90 -2.522384285e+00 -2.522384285e+00 2.92 -2.461061662e+00 -2.461061662e+00 2.94 -2.397332569e+00 -2.397332569e+00 2.96 -2.331749170e+00 -2.331749170e+00 2.98 -2.264802939e+00 -2.264802939e+00 3.00 -2.196930121e+00 -2.196930121e+00 3.02 -2.128516750e+00 -2.128516750e+00 3.04 -2.059903253e+00 -2.059903253e+00 3.06 -1.991388671e+00 -1.991388671e+00 3.08 -1.923234527e+00 -1.923234527e+00 3.10 -1.855668376e+00 -1.855668376e+00 3.12 -1.788887047e+00 -1.788887047e+00 3.14 -1.723059623e+00 -1.723059623e+00 3.16 -1.658330156e+00 -1.658330156e+00 3.18 -1.594820157e+00 -1.594820157e+00 3.20 -1.532630872e+00 -1.532630872e+00 3.22 -1.471845358e+00 -1.471845358e+00 3.24 -1.412530382e+00 -1.412530382e+00 3.26 -1.354738151e+00 -1.354738151e+00 3.28 -1.298507893e+00 -1.298507893e+00 3.30 -1.243867294e+00 -1.243867294e+00 3.32 -1.190833813e+00 -1.190833813e+00 3.34 -1.139415870e+00 -1.139415870e+00 3.36 -1.089613932e+00 -1.089613932e+00 3.38 -1.041421505e+00 -1.041421505e+00 3.40 -9.948260201e-01 -9.948260201e-01 3.42 -9.498096512e-01 -9.498096512e-01 3.44 -9.063500490e-01 -9.063500490e-01 3.46 -8.644210061e-01 -8.644210061e-01 3.48 -8.239930592e-01 -8.239930592e-01 3.50 -7.850340312e-01 -7.850340312e-01 3.52 -7.475095202e-01 -7.475095202e-01 3.54 -7.113833393e-01 -7.113833393e-01 3.56 -6.766179105e-01 -6.766179105e-01 3.58 -6.431746179e-01 -6.431746179e-01 3.60 -6.110141220e-01 -6.110141220e-01 3.62 -5.800966395e-01 -5.800966395e-01 3.64 -5.503821914e-01 -5.503821914e-01 3.66 -5.218308208e-01 -5.218308208e-01 3.68 -4.944027846e-01 -4.944027846e-01 3.70 -4.680587197e-01 -4.680587197e-01 3.72 -4.427597873e-01 -4.427597873e-01 3.74 -4.184677954e-01 -4.184677954e-01 3.76 -3.951453033e-01 -3.951453033e-01 3.78 -3.727557081e-01 -3.727557081e-01 3.80 -3.512633158e-01 -3.512633158e-01 3.82 -3.306333973e-01 -3.306333973e-01 3.84 -3.108322329e-01 -3.108322329e-01 3.86 -2.918271433e-01 -2.918271433e-01 3.88 -2.735865120e-01 -2.735865120e-01 3.90 -2.560797967e-01 -2.560797967e-01 3.92 -2.392775340e-01 -2.392775340e-01 3.94 -2.231513358e-01 -2.231513358e-01 3.96 -2.076738801e-01 -2.076738801e-01 3.98 -1.928188964e-01 -1.928188964e-01 4.00 -1.785611468e-01 -1.785611468e-01 4.02 -1.648764027e-01 -1.648764027e-01 4.04 -1.517414194e-01 -1.517414194e-01 4.06 -1.391339076e-01 -1.391339076e-01 4.08 -1.270325038e-01 -1.270325038e-01 4.10 -1.154167387e-01 -1.154167387e-01 4.12 -1.042670058e-01 -1.042670058e-01 4.14 -9.356452807e-02 -9.356452807e-02 4.16 -8.329132614e-02 -8.329132614e-02 4.18 -7.343018572e-02 -7.343018572e-02 4.20 -6.396462568e-02 -6.396462568e-02 4.22 -5.487886699e-02 -5.487886699e-02 4.24 -4.615780213e-02 -4.615780213e-02 4.26 -3.778696566e-02 -3.778696566e-02 4.28 -2.975250575e-02 -2.975250575e-02 4.30 -2.204115664e-02 -2.204115664e-02 4.32 -1.464021237e-02 -1.464021237e-02 4.34 -7.537501561e-03 -7.537501561e-03 4.36 -7.213632641e-04 -7.213632641e-04 4.38 5.819375972e-03 5.819375972e-03 4.40 1.209542405e-02 1.209542405e-02 4.42 1.811704420e-02 1.811704420e-02 4.44 2.389407475e-02 2.389407475e-02 4.46 2.943594808e-02 2.943594808e-02 4.48 3.475170852e-02 3.475170852e-02 4.50 3.985002937e-02 3.985002937e-02 4.52 4.473922921e-02 4.473922921e-02 4.54 4.942728722e-02 4.942728722e-02 4.56 5.392185789e-02 5.392185789e-02 4.58 5.823028504e-02 5.823028504e-02 4.60 6.235961503e-02 6.235961503e-02 4.62 6.631660945e-02 6.631660945e-02 4.64 7.010775727e-02 7.010775727e-02 4.66 7.373928627e-02 7.373928627e-02 4.68 7.721717411e-02 7.721717411e-02 4.70 8.054715878e-02 8.054715878e-02 4.72 8.373474867e-02 8.373474867e-02 4.74 8.678523217e-02 8.678523217e-02 4.76 8.970368679e-02 8.970368679e-02 4.78 9.249498802e-02 9.249498802e-02 4.80 9.516381767e-02 9.516381767e-02 4.82 9.771467195e-02 9.771467195e-02 4.84 1.001518692e-01 1.001518692e-01 4.86 1.024795571e-01 1.024795571e-01 4.88 1.047017202e-01 1.047017202e-01 4.90 1.068221860e-01 1.068221860e-01 4.92 1.082673690e-01 1.082673690e-01 4.94 1.017456609e-01 1.017456609e-01 4.96 7.112093585e-02 7.112093585e-02 4.98 1.583217492e-02 1.583217492e-02 5.00 -5.177657572e-23 -5.175057705e-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