# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Fe # implementation = 2025--Sharifi-H--Cu-Ti-Fe--LAMMPS--ipr1 # composition = CuFeTi2 # 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 2025-07-01 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 2.552742162e+02 2.552742162e+02 1.00 2.500707345e+02 2.500707345e+02 1.02 2.443212567e+02 2.443212567e+02 1.04 2.379369462e+02 2.379369462e+02 1.06 2.309035554e+02 2.309035554e+02 1.08 2.232578618e+02 2.232578618e+02 1.10 2.150697361e+02 2.150697361e+02 1.12 2.064286793e+02 2.064286793e+02 1.14 1.974338625e+02 1.974338625e+02 1.16 1.881869221e+02 1.881869221e+02 1.18 1.787868946e+02 1.787868946e+02 1.20 1.693267857e+02 1.693267857e+02 1.22 1.598913951e+02 1.598913951e+02 1.24 1.505560808e+02 1.505560808e+02 1.26 1.413862242e+02 1.413862242e+02 1.28 1.324371986e+02 1.324371986e+02 1.30 1.237546563e+02 1.237546563e+02 1.32 1.153750723e+02 1.153750723e+02 1.34 1.073264943e+02 1.073264943e+02 1.36 9.962936620e+01 9.962936620e+01 1.38 9.229738477e+01 9.229738477e+01 1.40 8.533835033e+01 8.533835033e+01 1.42 7.875498815e+01 7.875498815e+01 1.44 7.254572420e+01 7.254572420e+01 1.46 6.670540225e+01 6.670540225e+01 1.48 6.122593848e+01 6.122593848e+01 1.50 5.609690993e+01 5.609690993e+01 1.52 5.130607660e+01 5.130607660e+01 1.54 4.683983946e+01 4.683983946e+01 1.56 4.268363724e+01 4.268363724e+01 1.58 3.882225899e+01 3.882225899e+01 1.60 3.524012841e+01 3.524012841e+01 1.62 3.192154933e+01 3.192154933e+01 1.64 2.885090578e+01 2.885090578e+01 1.66 2.601283553e+01 2.601283553e+01 1.68 2.339236806e+01 2.339236806e+01 1.70 2.097503150e+01 2.097503150e+01 1.72 1.874693284e+01 1.874693284e+01 1.74 1.669481538e+01 1.669481538e+01 1.76 1.480609679e+01 1.480609679e+01 1.78 1.306888742e+01 1.306888742e+01 1.80 1.147199198e+01 1.147199198e+01 1.82 1.000490437e+01 1.000490437e+01 1.84 8.657811254e+00 8.657811254e+00 1.86 7.421568032e+00 7.421568032e+00 1.88 6.287656943e+00 6.287656943e+00 1.90 5.248162040e+00 5.248162040e+00 1.92 4.295742489e+00 4.295742489e+00 1.94 3.423604185e+00 3.423604185e+00 1.96 2.625470497e+00 2.625470497e+00 1.98 1.895552291e+00 1.895552291e+00 2.00 1.228514905e+00 1.228514905e+00 2.02 6.194409163e-01 6.194409163e-01 2.04 6.379392507e-02 6.379392507e-02 2.06 -4.426121194e-01 -4.426121194e-01 2.08 -9.036385296e-01 -9.036385296e-01 2.10 -1.322842133e+00 -1.322842133e+00 2.12 -1.703512863e+00 -1.703512863e+00 2.14 -2.048688727e+00 -2.048688727e+00 2.16 -2.361173139e+00 -2.361173139e+00 2.18 -2.643552878e+00 -2.643552878e+00 2.20 -2.898214700e+00 -2.898214700e+00 2.22 -3.127360669e+00 -3.127360669e+00 2.24 -3.333022287e+00 -3.333022287e+00 2.26 -3.517073588e+00 -3.517073588e+00 2.28 -3.681243197e+00 -3.681243197e+00 2.30 -3.827125468e+00 -3.827125468e+00 2.32 -3.956194823e+00 -3.956194823e+00 2.34 -4.069833944e+00 -4.069833944e+00 2.36 -4.169323674e+00 -4.169323674e+00 2.38 -4.255841717e+00 -4.255841717e+00 2.40 -4.330470742e+00 -4.330470742e+00 2.42 -4.394205899e+00 -4.394205899e+00 2.44 -4.447961731e+00 -4.447961731e+00 2.46 -4.492578551e+00 -4.492578551e+00 2.48 -4.528828327e+00 -4.528828327e+00 2.50 -4.557420108e+00 -4.557420108e+00 2.52 -4.579005018e+00 -4.579005018e+00 2.54 -4.594181741e+00 -4.594181741e+00 2.56 -4.603516107e+00 -4.603516107e+00 2.58 -4.607539557e+00 -4.607539557e+00 2.60 -4.606737334e+00 -4.606737334e+00 2.62 -4.601551873e+00 -4.601551873e+00 2.64 -4.592386418e+00 -4.592386418e+00 2.66 -4.579608327e+00 -4.579608327e+00 2.68 -4.563552116e+00 -4.563552116e+00 2.70 -4.544522266e+00 -4.544522266e+00 2.72 -4.522795787e+00 -4.522795787e+00 2.74 -4.498624584e+00 -4.498624584e+00 2.76 -4.472237619e+00 -4.472237619e+00 2.78 -4.443842894e+00 -4.443842894e+00 2.80 -4.413629268e+00 -4.413629268e+00 2.82 -4.381768113e+00 -4.381768113e+00 2.84 -4.348414822e+00 -4.348414822e+00 2.86 -4.313710197e+00 -4.313710197e+00 2.88 -4.277781699e+00 -4.277781699e+00 2.90 -4.240744606e+00 -4.240744606e+00 2.92 -4.202703059e+00 -4.202703059e+00 2.94 -4.163751030e+00 -4.163751030e+00 2.96 -4.123973195e+00 -4.123973195e+00 2.98 -4.083445750e+00 -4.083445750e+00 3.00 -4.042237142e+00 -4.042237142e+00 3.02 -4.000619685e+00 -4.000619685e+00 3.04 -3.961211361e+00 -3.961211361e+00 3.06 -3.924843169e+00 -3.924843169e+00 3.08 -3.881269255e+00 -3.881269255e+00 3.10 -3.837139129e+00 -3.837139129e+00 3.12 -3.792619604e+00 -3.792619604e+00 3.14 -3.747740391e+00 -3.747740391e+00 3.16 -3.702527418e+00 -3.702527418e+00 3.18 -3.657003136e+00 -3.657003136e+00 3.20 -3.611186798e+00 -3.611186798e+00 3.22 -3.565094708e+00 -3.565094708e+00 3.24 -3.518740446e+00 -3.518740446e+00 3.26 -3.472135078e+00 -3.472135078e+00 3.28 -3.425287334e+00 -3.425287334e+00 3.30 -3.378203784e+00 -3.378203784e+00 3.32 -3.330888991e+00 -3.330888991e+00 3.34 -3.283345663e+00 -3.283345663e+00 3.36 -3.235574799e+00 -3.235574799e+00 3.38 -3.187575831e+00 -3.187575831e+00 3.40 -3.139346783e+00 -3.139346783e+00 3.42 -3.090884421e+00 -3.090884421e+00 3.44 -3.042184440e+00 -3.042184440e+00 3.46 -2.993241644e+00 -2.993241644e+00 3.48 -2.944050166e+00 -2.944050166e+00 3.50 -2.894603698e+00 -2.894603698e+00 3.52 -2.844895752e+00 -2.844895752e+00 3.54 -2.794919939e+00 -2.794919939e+00 3.56 -2.744670280e+00 -2.744670280e+00 3.58 -2.694141541e+00 -2.694141541e+00 3.60 -2.643329592e+00 -2.643329592e+00 3.62 -2.592231787e+00 -2.592231787e+00 3.64 -2.540847368e+00 -2.540847368e+00 3.66 -2.489177884e+00 -2.489177884e+00 3.68 -2.437227619e+00 -2.437227619e+00 3.70 -2.385004018e+00 -2.385004018e+00 3.72 -2.332518116e+00 -2.332518116e+00 3.74 -2.279784944e+00 -2.279784944e+00 3.76 -2.226823915e+00 -2.226823915e+00 3.78 -2.173659179e+00 -2.173659179e+00 3.80 -2.120319944e+00 -2.120319944e+00 3.82 -2.066840764e+00 -2.066840764e+00 3.84 -2.013261789e+00 -2.013261789e+00 3.86 -1.959628998e+00 -1.959628998e+00 3.88 -1.905994394e+00 -1.905994394e+00 3.90 -1.852416191e+00 -1.852416191e+00 3.92 -1.798958965e+00 -1.798958965e+00 3.94 -1.745693771e+00 -1.745693771e+00 3.96 -1.692698199e+00 -1.692698199e+00 3.98 -1.640056329e+00 -1.640056329e+00 4.00 -1.587858543e+00 -1.587858543e+00 4.02 -1.536201155e+00 -1.536201155e+00 4.04 -1.485185791e+00 -1.485185791e+00 4.06 -1.434918497e+00 -1.434918497e+00 4.08 -1.385508535e+00 -1.385508535e+00 4.10 -1.337066867e+00 -1.337066867e+00 4.12 -1.289704340e+00 -1.289704340e+00 4.14 -1.243529614e+00 -1.243529614e+00 4.16 -1.198646912e+00 -1.198646912e+00 4.18 -1.155153661e+00 -1.155153661e+00 4.20 -1.113138154e+00 -1.113138154e+00 4.22 -1.072677327e+00 -1.072677327e+00 4.24 -1.033834777e+00 -1.033834777e+00 4.26 -9.959747838e-01 -9.959747838e-01 4.28 -9.458904026e-01 -9.458904026e-01 4.30 -8.534368957e-01 -8.534368957e-01 4.32 -7.314862099e-01 -7.314862099e-01 4.34 -6.868806994e-01 -6.868806994e-01 4.36 -6.676345738e-01 -6.676345738e-01 4.38 -6.490502427e-01 -6.490502427e-01 4.40 -6.310666149e-01 -6.310666149e-01 4.42 -6.136286468e-01 -6.136286468e-01 4.44 -5.966873979e-01 -5.966873979e-01 4.46 -5.801999116e-01 -5.801999116e-01 4.48 -5.641289488e-01 -5.641289488e-01 4.50 -5.484426093e-01 -5.484426093e-01 4.52 -5.331138726e-01 -5.331138726e-01 4.54 -5.181200881e-01 -5.181200881e-01 4.56 -5.034424438e-01 -5.034424438e-01 4.58 -4.890654355e-01 -4.890654355e-01 4.60 -4.749763573e-01 -4.749763573e-01 4.62 -4.611648264e-01 -4.611648264e-01 4.64 -4.476223536e-01 -4.476223536e-01 4.66 -4.343419632e-01 -4.343419632e-01 4.68 -4.213178668e-01 -4.213178668e-01 4.70 -4.085451883e-01 -4.085451883e-01 4.72 -3.960197381e-01 -3.960197381e-01 4.74 -3.837378318e-01 -3.837378318e-01 4.76 -3.716961470e-01 -3.716961470e-01 4.78 -3.598916145e-01 -3.598916145e-01 4.80 -3.483213354e-01 -3.483213354e-01 4.82 -3.369825216e-01 -3.369825216e-01 4.84 -3.258724525e-01 -3.258724525e-01 4.86 -3.149884450e-01 -3.149884450e-01 4.88 -3.043278338e-01 -3.043278338e-01 4.90 -2.938879583e-01 -2.938879583e-01 4.92 -2.830347288e-01 -2.830347288e-01 4.94 -2.639839308e-01 -2.639839308e-01 4.96 -2.172576436e-01 -2.172576436e-01 4.98 -1.182716638e-01 -1.182716638e-01 5.00 -3.487045547e-22 -3.488270385e-22 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