# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Bonny-G-Bakaev-A-Terentyev-D--Fe-C-Cr # implementation = 2022--Bonny-G--Fe-C-Cr--LAMMPS--ipr1 # composition = CCrFe2 # 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 2024-01-04 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 1.639700686e+03 1.639700686e+03 0.98 1.490959884e+03 1.490959884e+03 1.00 1.355030325e+03 1.355030325e+03 1.02 1.230488762e+03 1.230488762e+03 1.04 1.116823004e+03 1.116823004e+03 1.06 1.013341652e+03 1.013341652e+03 1.08 9.189764258e+02 9.189764258e+02 1.10 8.328466663e+02 8.328466663e+02 1.12 7.541355774e+02 7.541355774e+02 1.14 6.821043518e+02 6.821043518e+02 1.16 6.160714842e+02 6.160714842e+02 1.18 5.553837898e+02 5.553837898e+02 1.20 4.995636415e+02 4.995636415e+02 1.22 4.480522716e+02 4.480522716e+02 1.24 4.003824807e+02 4.003824807e+02 1.26 3.561742617e+02 3.561742617e+02 1.28 3.150707324e+02 3.150707324e+02 1.30 2.768389373e+02 2.768389373e+02 1.32 2.412889045e+02 2.412889045e+02 1.34 2.082433482e+02 2.082433482e+02 1.36 1.775263925e+02 1.775263925e+02 1.38 1.489566045e+02 1.489566045e+02 1.40 1.234728749e+02 1.234728749e+02 1.42 1.017986369e+02 1.017986369e+02 1.44 8.397986208e+01 8.397986208e+01 1.46 6.946518377e+01 6.946518377e+01 1.48 5.759439756e+01 5.759439756e+01 1.50 4.785443541e+01 4.785443541e+01 1.52 3.984802588e+01 3.984802588e+01 1.54 3.325444702e+01 3.325444702e+01 1.56 2.780947722e+01 2.780947722e+01 1.58 2.329619383e+01 2.329619383e+01 1.60 1.953755222e+01 1.953755222e+01 1.62 1.639153119e+01 1.639153119e+01 1.64 1.375176856e+01 1.375176856e+01 1.66 1.153196564e+01 1.153196564e+01 1.68 9.659674549e+00 9.659674549e+00 1.70 8.076644922e+00 8.076644922e+00 1.72 6.735123644e+00 6.735123644e+00 1.74 5.596024694e+00 5.596024694e+00 1.76 4.627544590e+00 4.627544590e+00 1.78 3.802873313e+00 3.802873313e+00 1.80 3.092843471e+00 3.092843471e+00 1.82 2.477699538e+00 2.477699538e+00 1.84 1.916890202e+00 1.916890202e+00 1.86 1.456911465e+00 1.456911465e+00 1.88 1.059685476e+00 1.059685476e+00 1.90 7.182427919e-01 7.182427919e-01 1.92 4.267134292e-01 4.267134292e-01 1.94 1.783391656e-01 1.783391656e-01 1.96 -3.385278982e-02 -3.385278982e-02 1.98 -2.162229832e-01 -2.162229832e-01 2.00 -3.746033715e-01 -3.746033715e-01 2.02 -5.136786793e-01 -5.136786793e-01 2.04 -6.366140060e-01 -6.366140060e-01 2.06 -7.519901258e-01 -7.519901258e-01 2.08 -8.533679447e-01 -8.533679447e-01 2.10 -9.477118392e-01 -9.477118392e-01 2.12 -1.035025706e+00 -1.035025706e+00 2.14 -1.115264878e+00 -1.115264878e+00 2.16 -1.188311551e+00 -1.188311551e+00 2.18 -1.254069278e+00 -1.254069278e+00 2.20 -1.312598984e+00 -1.312598984e+00 2.22 -1.364130787e+00 -1.364130787e+00 2.24 -1.409033784e+00 -1.409033784e+00 2.26 -1.447680918e+00 -1.447680918e+00 2.28 -1.480281436e+00 -1.480281436e+00 2.30 -1.507168528e+00 -1.507168528e+00 2.32 -1.528864405e+00 -1.528864405e+00 2.34 -1.545887413e+00 -1.545887413e+00 2.36 -1.558766210e+00 -1.558766210e+00 2.38 -1.568096041e+00 -1.568096041e+00 2.40 -1.574457958e+00 -1.574457958e+00 2.42 -1.578393610e+00 -1.578393610e+00 2.44 -1.580456654e+00 -1.580456654e+00 2.46 -1.581119943e+00 -1.581119943e+00 2.48 -1.580823064e+00 -1.580823064e+00 2.50 -1.579999121e+00 -1.579999121e+00 2.52 -1.579050387e+00 -1.579050387e+00 2.54 -1.578090441e+00 -1.578090441e+00 2.56 -1.577053781e+00 -1.577053781e+00 2.58 -1.575767024e+00 -1.575767024e+00 2.60 -1.573770605e+00 -1.573770605e+00 2.62 -1.570585837e+00 -1.570585837e+00 2.64 -1.565901217e+00 -1.565901217e+00 2.66 -1.559437082e+00 -1.559437082e+00 2.68 -1.550914894e+00 -1.550914894e+00 2.70 -1.540057050e+00 -1.540057050e+00 2.72 -1.526585578e+00 -1.526585578e+00 2.74 -1.510221795e+00 -1.510221795e+00 2.76 -1.490700695e+00 -1.490700695e+00 2.78 -1.468068926e+00 -1.468068926e+00 2.80 -1.442762907e+00 -1.442762907e+00 2.82 -1.415148340e+00 -1.415148340e+00 2.84 -1.385607118e+00 -1.385607118e+00 2.86 -1.354513143e+00 -1.354513143e+00 2.88 -1.322139890e+00 -1.322139890e+00 2.90 -1.288540394e+00 -1.288540394e+00 2.92 -1.253740101e+00 -1.253740101e+00 2.94 -1.217747226e+00 -1.217747226e+00 2.96 -1.180539078e+00 -1.180539078e+00 2.98 -1.142047754e+00 -1.142047754e+00 3.00 -1.102136432e+00 -1.102136432e+00 3.02 -1.060557635e+00 -1.060557635e+00 3.04 -1.016873212e+00 -1.016873212e+00 3.06 -9.702823448e-01 -9.702823448e-01 3.08 -9.191881308e-01 -9.191881308e-01 3.10 -8.593804682e-01 -8.593804682e-01 3.12 -7.655114999e-01 -7.655114999e-01 3.14 -6.525132886e-01 -6.525132886e-01 3.16 -1.256162979e+00 -1.256162979e+00 3.18 -3.074838528e+00 -3.074838528e+00 3.20 -6.256742226e+00 -6.256742226e+00 3.22 -1.070986982e+01 -1.070986982e+01 3.24 -1.619007079e+01 -1.619007079e+01 3.26 -2.236965915e+01 -2.236965915e+01 3.28 -2.888950808e+01 -2.888950808e+01 3.30 -3.539727778e+01 -3.539727778e+01 3.32 -4.157402751e+01 -4.157402751e+01 3.34 -4.715127933e+01 -4.715127933e+01 3.36 -5.192037701e+01 -5.192037701e+01 3.38 -5.573577232e+01 -5.573577232e+01 3.40 -5.851367124e+01 -5.851367124e+01 3.42 -6.022728466e+01 -6.022728466e+01 3.44 -6.089975159e+01 -6.089975159e+01 3.46 -6.059563857e+01 -6.059563857e+01 3.48 -5.941176452e+01 -5.941176452e+01 3.50 -5.746801006e+01 -5.746801006e+01 3.52 -5.490738051e+01 -5.490738051e+01 3.54 -5.185146593e+01 -5.185146593e+01 3.56 -4.844897168e+01 -4.844897168e+01 3.58 -4.483251416e+01 -4.483251416e+01 3.60 -4.112353522e+01 -4.112353522e+01 3.62 -3.742906854e+01 -3.742906854e+01 3.64 -3.383972643e+01 -3.383972643e+01 3.66 -3.041741530e+01 -3.041741530e+01 3.68 -2.718161697e+01 -2.718161697e+01 3.70 -2.414273740e+01 -2.414273740e+01 3.72 -2.130808783e+01 -2.130808783e+01 3.74 -1.868202792e+01 -1.868202792e+01 3.76 -1.626614015e+01 -1.626614015e+01 3.78 -1.405943100e+01 -1.405943100e+01 3.80 -1.205855495e+01 -1.205855495e+01 3.82 -1.025805665e+01 -1.025805665e+01 3.84 -8.650627791e+00 -8.650627791e+00 3.86 -7.227373419e+00 -7.227373419e+00 3.88 -5.978076728e+00 -5.978076728e+00 3.90 -4.891329484e+00 -4.891329484e+00 3.92 -3.955475045e+00 -3.955475045e+00 3.94 -3.158784533e+00 -3.158784533e+00 3.96 -2.486861180e+00 -2.486861180e+00 3.98 -1.925254952e+00 -1.925254952e+00 4.00 -1.461370701e+00 -1.461370701e+00 4.02 -1.084670027e+00 -1.084670027e+00 4.04 -7.846366052e-01 -7.846366052e-01 4.06 -5.505492362e-01 -5.505492362e-01 4.08 -3.720437822e-01 -3.720437822e-01 4.10 -2.394640486e-01 -2.394640486e-01 4.12 -1.440577688e-01 -1.440577688e-01 4.14 -7.806447587e-02 -7.806447587e-02 4.16 -3.473595160e-02 -3.473595160e-02 4.18 -8.310935096e-03 -8.310935096e-03 4.20 6.039656850e-03 6.039656850e-03 4.22 1.225376581e-02 1.225376581e-02 4.24 1.328478224e-02 1.328478224e-02 4.26 1.122344913e-02 1.122344913e-02 4.28 7.519716556e-03 7.519716556e-03 4.30 3.151747412e-03 3.151747412e-03 4.32 -1.244288083e-03 -1.244288083e-03 4.34 -5.276105119e-03 -5.276105119e-03 4.36 -8.722415495e-03 -8.722415495e-03 4.38 -1.147976441e-02 -1.147976441e-02 4.40 -1.352449604e-02 -1.352449604e-02 4.42 -1.488606657e-02 -1.488606657e-02 4.44 -1.562865870e-02 -1.562865870e-02 4.46 -1.583870839e-02 -1.583870839e-02 4.48 -1.561652904e-02 -1.561652904e-02 4.50 -1.507071389e-02 -1.507071389e-02 4.52 -1.431441359e-02 -1.431441359e-02 4.54 -1.346292075e-02 -1.346292075e-02 4.56 -1.262179205e-02 -1.262179205e-02 4.58 -1.182209429e-02 -1.182209429e-02 4.60 -1.106248885e-02 -1.106248885e-02 4.62 -1.034167218e-02 -1.034167218e-02 4.64 -9.658510647e-03 -9.658510647e-03 4.66 -9.011880526e-03 -9.011880526e-03 4.68 -8.400659836e-03 -8.400659836e-03 4.70 -7.823744126e-03 -7.823744126e-03 4.72 -7.280013221e-03 -7.280013221e-03 4.74 -6.768381617e-03 -6.768381617e-03 4.76 -6.287728313e-03 -6.287728313e-03 4.78 -5.836985528e-03 -5.836985528e-03 4.80 -5.415044721e-03 -5.415044721e-03 4.82 -5.020811611e-03 -5.020811611e-03 4.84 -4.653267082e-03 -4.653267082e-03 4.86 -4.311246204e-03 -4.311246204e-03 4.88 -3.993672793e-03 -3.993672793e-03 4.90 -3.699590485e-03 -3.699590485e-03 4.92 -3.427934071e-03 -3.427934071e-03 4.94 -3.176323761e-03 -3.176323761e-03 4.96 -2.944572218e-03 -2.944572218e-03 4.98 -2.732808021e-03 -2.732808021e-03 5.00 -2.540713644e-03 -2.540713644e-03 5.02 -2.367706173e-03 -2.367706173e-03 5.04 -2.213722122e-03 -2.213722122e-03 5.06 -2.076632945e-03 -2.076632945e-03 5.08 -1.952978959e-03 -1.952978959e-03 5.10 -1.840214997e-03 -1.840214997e-03 5.12 -1.735797118e-03 -1.735797118e-03 5.14 -1.638622614e-03 -1.638622614e-03 5.16 -1.548250891e-03 -1.548250891e-03 5.18 -1.464232941e-03 -1.464232941e-03 5.20 -1.386090905e-03 -1.386090905e-03 5.22 -1.313469848e-03 -1.313469848e-03 5.24 -1.245585323e-03 -1.245585323e-03 5.26 -1.181243248e-03 -1.181243248e-03 5.28 -1.119437968e-03 -1.119437968e-03 5.30 -6.078377659e-04 -6.074703218e-04 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