# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2010--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Nb-C # implementation = 2010--Kim-H-K--Fe-Nb-C--LAMMPS--ipr1 # composition = CFeNb2 # 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 5.453953413e+02 5.453953413e+02 0.94 5.118241251e+02 5.118241251e+02 0.96 4.802121580e+02 4.802121580e+02 0.98 4.504477869e+02 4.504477869e+02 1.00 4.224255801e+02 4.224255801e+02 1.02 3.960459953e+02 3.960459953e+02 1.04 3.712150639e+02 3.712150639e+02 1.06 3.478440915e+02 3.478440915e+02 1.08 3.258493720e+02 3.258493720e+02 1.10 3.051519173e+02 3.051519173e+02 1.12 2.856771996e+02 2.856771996e+02 1.14 2.673549072e+02 2.673549072e+02 1.16 2.501187128e+02 2.501187128e+02 1.18 2.339060536e+02 2.339060536e+02 1.20 2.186579225e+02 2.186579225e+02 1.22 2.043186707e+02 2.043186707e+02 1.24 1.908358204e+02 1.908358204e+02 1.26 1.781598873e+02 1.781598873e+02 1.28 1.662442129e+02 1.662442129e+02 1.30 1.550448050e+02 1.550448050e+02 1.32 1.445201881e+02 1.445201881e+02 1.34 1.346312606e+02 1.346312606e+02 1.36 1.253411604e+02 1.253411604e+02 1.38 1.166151377e+02 1.166151377e+02 1.40 1.084204354e+02 1.084204354e+02 1.42 1.007261749e+02 1.007261749e+02 1.44 9.350324936e+01 9.350324936e+01 1.46 8.672422237e+01 8.672422237e+01 1.48 8.036323250e+01 8.036323250e+01 1.50 7.439590308e+01 7.439590308e+01 1.52 6.879925719e+01 6.879925719e+01 1.54 6.355163736e+01 6.355163736e+01 1.56 5.863262993e+01 5.863262993e+01 1.58 5.402299363e+01 5.402299363e+01 1.60 4.970459228e+01 4.970459228e+01 1.62 4.566033134e+01 4.566033134e+01 1.64 4.187409806e+01 4.187409806e+01 1.66 3.833070513e+01 3.833070513e+01 1.68 3.501583748e+01 3.501583748e+01 1.70 3.191600225e+01 3.191600225e+01 1.72 2.901848151e+01 2.901848151e+01 1.74 2.631128788e+01 2.631128788e+01 1.76 2.378312252e+01 2.378312252e+01 1.78 2.142333570e+01 2.142333570e+01 1.80 1.922188959e+01 1.922188959e+01 1.82 1.716932318e+01 1.716932318e+01 1.84 1.525671924e+01 1.525671924e+01 1.86 1.347567324e+01 1.347567324e+01 1.88 1.181826400e+01 1.181826400e+01 1.90 1.027702608e+01 1.027702608e+01 1.92 8.844923729e+00 8.844923729e+00 1.94 7.515326386e+00 7.515326386e+00 1.96 6.281985548e+00 6.281985548e+00 1.98 5.139013004e+00 5.139013004e+00 2.00 4.080860309e+00 4.080860309e+00 2.02 3.102299447e+00 3.102299447e+00 2.04 2.198404604e+00 2.198404604e+00 2.06 1.364534992e+00 1.364534992e+00 2.08 5.963186539e-01 5.963186539e-01 2.10 -1.103627970e-01 -1.103627970e-01 2.12 -7.593885628e-01 -7.593885628e-01 2.14 -1.354412225e+00 -1.354412225e+00 2.16 -1.898874534e+00 -1.898874534e+00 2.18 -2.396015460e+00 -2.396015460e+00 2.20 -2.848885571e+00 -2.848885571e+00 2.22 -3.260356745e+00 -3.260356745e+00 2.24 -3.633132285e+00 -3.633132285e+00 2.26 -3.969756454e+00 -3.969756454e+00 2.28 -4.272623467e+00 -4.272623467e+00 2.30 -4.543985979e+00 -4.543985979e+00 2.32 -4.785963083e+00 -4.785963083e+00 2.34 -5.000547864e+00 -5.000547864e+00 2.36 -5.189614521e+00 -5.189614521e+00 2.38 -5.354925090e+00 -5.354925090e+00 2.40 -5.498135781e+00 -5.498135781e+00 2.42 -5.620802970e+00 -5.620802970e+00 2.44 -5.724388840e+00 -5.724388840e+00 2.46 -5.810266715e+00 -5.810266715e+00 2.48 -5.879726090e+00 -5.879726090e+00 2.50 -5.933977378e+00 -5.933977378e+00 2.52 -5.974156392e+00 -5.974156392e+00 2.54 -6.001328576e+00 -6.001328576e+00 2.56 -6.016492998e+00 -6.016492998e+00 2.58 -6.020586119e+00 -6.020586119e+00 2.60 -6.014485354e+00 -6.014485354e+00 2.62 -5.999012427e+00 -5.999012427e+00 2.64 -5.974936547e+00 -5.974936547e+00 2.66 -5.942977399e+00 -5.942977399e+00 2.68 -5.903807973e+00 -5.903807973e+00 2.70 -5.858057231e+00 -5.858057231e+00 2.72 -5.806312627e+00 -5.806312627e+00 2.74 -5.749122485e+00 -5.749122485e+00 2.76 -5.686998245e+00 -5.686998245e+00 2.78 -5.620416165e+00 -5.620416165e+00 2.80 -5.549817455e+00 -5.549817455e+00 2.82 -5.475617612e+00 -5.475617612e+00 2.84 -5.398205673e+00 -5.398205673e+00 2.86 -5.317933786e+00 -5.317933786e+00 2.88 -5.235132697e+00 -5.235132697e+00 2.90 -5.150108845e+00 -5.150108845e+00 2.92 -5.063145790e+00 -5.063145790e+00 2.94 -4.974505551e+00 -4.974505551e+00 2.96 -4.884429879e+00 -4.884429879e+00 2.98 -4.793141466e+00 -4.793141466e+00 3.00 -4.700845079e+00 -4.700845079e+00 3.02 -4.607728653e+00 -4.607728653e+00 3.04 -4.513964314e+00 -4.513964314e+00 3.06 -4.419709367e+00 -4.419709367e+00 3.08 -4.325107238e+00 -4.325107238e+00 3.10 -4.230288372e+00 -4.230288372e+00 3.12 -4.135371110e+00 -4.135371110e+00 3.14 -4.040462530e+00 -4.040462530e+00 3.16 -3.945659280e+00 -3.945659280e+00 3.18 -3.851048383e+00 -3.851048383e+00 3.20 -3.756708051e+00 -3.756708051e+00 3.22 -3.662708497e+00 -3.662708497e+00 3.24 -3.569112748e+00 -3.569112748e+00 3.26 -3.475977496e+00 -3.475977496e+00 3.28 -3.383353955e+00 -3.383353955e+00 3.30 -3.291288770e+00 -3.291288770e+00 3.32 -3.199824961e+00 -3.199824961e+00 3.34 -3.109002920e+00 -3.109002920e+00 3.36 -3.018861459e+00 -3.018861459e+00 3.38 -2.929438916e+00 -2.929438916e+00 3.40 -2.840774307e+00 -2.840774307e+00 3.42 -2.752908519e+00 -2.752908519e+00 3.44 -2.665885526e+00 -2.665885526e+00 3.46 -2.579753594e+00 -2.579753594e+00 3.48 -2.494566441e+00 -2.494566441e+00 3.50 -2.410384306e+00 -2.410384306e+00 3.52 -2.327274853e+00 -2.327274853e+00 3.54 -2.245313860e+00 -2.245313860e+00 3.56 -2.164585607e+00 -2.164585607e+00 3.58 -2.085182901e+00 -2.085182901e+00 3.60 -2.007206686e+00 -2.007206686e+00 3.62 -1.930765181e+00 -1.930765181e+00 3.64 -1.855972544e+00 -1.855972544e+00 3.66 -1.782947058e+00 -1.782947058e+00 3.68 -1.711808882e+00 -1.711808882e+00 3.70 -1.642677408e+00 -1.642677408e+00 3.72 -1.575668312e+00 -1.575668312e+00 3.74 -1.510890349e+00 -1.510890349e+00 3.76 -1.448442008e+00 -1.448442008e+00 3.78 -1.388408111e+00 -1.388408111e+00 3.80 -1.330856484e+00 -1.330856484e+00 3.82 -1.275834853e+00 -1.275834853e+00 3.84 -1.223368134e+00 -1.223368134e+00 3.86 -1.173456334e+00 -1.173456334e+00 3.88 -1.126073251e+00 -1.126073251e+00 3.90 -1.081165454e+00 -1.081165454e+00 3.92 -1.036147390e+00 -1.036147390e+00 3.94 -9.725160791e-01 -9.725160791e-01 3.96 -8.800858720e-01 -8.800858720e-01 3.98 -7.964008158e-01 -7.964008158e-01 4.00 -7.685514393e-01 -7.685514393e-01 4.02 -7.440459678e-01 -7.440459678e-01 4.04 -7.200666302e-01 -7.200666302e-01 4.06 -6.965918769e-01 -6.965918769e-01 4.08 -6.736007136e-01 -6.736007136e-01 4.10 -6.510726878e-01 -6.510726878e-01 4.12 -6.289879082e-01 -6.289879082e-01 4.14 -6.073270897e-01 -6.073270897e-01 4.16 -5.860716166e-01 -5.860716166e-01 4.18 -5.652036211e-01 -5.652036211e-01 4.20 -5.447060757e-01 -5.447060757e-01 4.22 -5.245629001e-01 -5.245629001e-01 4.24 -5.047590836e-01 -5.047590836e-01 4.26 -4.852808241e-01 -4.852808241e-01 4.28 -4.661156839e-01 -4.661156839e-01 4.30 -4.472527661e-01 -4.472527661e-01 4.32 -4.286829093e-01 -4.286829093e-01 4.34 -4.103989027e-01 -4.103989027e-01 4.36 -3.923957192e-01 -3.923957192e-01 4.38 -3.746707653e-01 -3.746707653e-01 4.40 -3.572241426e-01 -3.572241426e-01 4.42 -3.400589144e-01 -3.400589144e-01 4.44 -3.231813678e-01 -3.231813678e-01 4.46 -3.066012584e-01 -3.066012584e-01 4.48 -2.903320186e-01 -2.903320186e-01 4.50 -2.743909102e-01 -2.743909102e-01 4.52 -2.582702365e-01 -2.582702365e-01 4.54 -2.357158882e-01 -2.357158882e-01 4.56 -1.916381856e-01 -1.916381856e-01 4.58 -1.056218516e-01 -1.056218516e-01 4.60 -1.885104580e-22 -1.887706845e-22 4.62 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 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