# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti-Al # implementation = 2025--Sharifi-H--Fe-Ti-Al--LAMMPS--ipr1 # composition = AlFe2Ti # 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 4.033712673e+02 4.033712673e+02 1.00 3.729485136e+02 3.729485136e+02 1.02 3.445988158e+02 3.445988158e+02 1.04 3.183710756e+02 3.183710756e+02 1.06 2.976394835e+02 2.976394835e+02 1.08 2.822109465e+02 2.822109465e+02 1.10 2.702384775e+02 2.702384775e+02 1.12 2.603843391e+02 2.603843391e+02 1.14 2.517032260e+02 2.517032260e+02 1.16 2.435483610e+02 2.435483610e+02 1.18 2.354973859e+02 2.354973859e+02 1.20 2.272941348e+02 2.272941348e+02 1.22 2.188031965e+02 2.188031965e+02 1.24 2.099747751e+02 2.099747751e+02 1.26 2.008177259e+02 2.008177259e+02 1.28 1.913791182e+02 1.913791182e+02 1.30 1.817289584e+02 1.817289584e+02 1.32 1.719489582e+02 1.719489582e+02 1.34 1.621244696e+02 1.621244696e+02 1.36 1.523388627e+02 1.523388627e+02 1.38 1.426697817e+02 1.426697817e+02 1.40 1.331868173e+02 1.331868173e+02 1.42 1.239502366e+02 1.239502366e+02 1.44 1.150104921e+02 1.150104921e+02 1.46 1.064082698e+02 1.064082698e+02 1.48 9.817492528e+01 9.817492528e+01 1.50 9.033318480e+01 9.033318480e+01 1.52 8.289797848e+01 8.289797848e+01 1.54 7.587734779e+01 7.587734779e+01 1.56 6.927337092e+01 6.927337092e+01 1.58 6.308306758e+01 6.308306758e+01 1.60 5.729925924e+01 5.729925924e+01 1.62 5.191136610e+01 5.191136610e+01 1.64 4.690612969e+01 4.690612969e+01 1.66 4.226825654e+01 4.226825654e+01 1.68 3.798098472e+01 3.798098472e+01 1.70 3.402657441e+01 3.402657441e+01 1.72 3.038672042e+01 3.038672042e+01 1.74 2.704285499e+01 2.704285499e+01 1.76 2.397640682e+01 2.397640682e+01 1.78 2.116904635e+01 2.116904635e+01 1.80 1.860287930e+01 1.860287930e+01 1.82 1.626060516e+01 1.626060516e+01 1.84 1.412562364e+01 1.412562364e+01 1.86 1.218210450e+01 1.218210450e+01 1.88 1.041504213e+01 1.041504213e+01 1.90 8.810290697e+00 8.810290697e+00 1.92 7.354578947e+00 7.354578947e+00 1.94 6.035509403e+00 6.035509403e+00 1.96 4.841545637e+00 4.841545637e+00 1.98 3.761989877e+00 3.761989877e+00 2.00 2.786953431e+00 2.786953431e+00 2.02 1.907321938e+00 1.907321938e+00 2.04 1.114730227e+00 1.114730227e+00 2.06 4.016163984e-01 4.016163984e-01 2.08 -2.388990731e-01 -2.388990731e-01 2.10 -8.131116779e-01 -8.131116779e-01 2.12 -1.326794242e+00 -1.326794242e+00 2.14 -1.785248157e+00 -1.785248157e+00 2.16 -2.193339444e+00 -2.193339444e+00 2.18 -2.555534302e+00 -2.555534302e+00 2.20 -2.875931152e+00 -2.875931152e+00 2.22 -3.158289643e+00 -3.158289643e+00 2.24 -3.406057375e+00 -3.406057375e+00 2.26 -3.622394632e+00 -3.622394632e+00 2.28 -3.810197154e+00 -3.810197154e+00 2.30 -3.972117150e+00 -3.972117150e+00 2.32 -4.110586760e+00 -4.110586760e+00 2.34 -4.227851331e+00 -4.227851331e+00 2.36 -4.325960165e+00 -4.325960165e+00 2.38 -4.406782659e+00 -4.406782659e+00 2.40 -4.472025262e+00 -4.472025262e+00 2.42 -4.523244781e+00 -4.523244781e+00 2.44 -4.561860632e+00 -4.561860632e+00 2.46 -4.589166098e+00 -4.589166098e+00 2.48 -4.606338725e+00 -4.606338725e+00 2.50 -4.614449872e+00 -4.614449872e+00 2.52 -4.614473517e+00 -4.614473517e+00 2.54 -4.607294371e+00 -4.607294371e+00 2.56 -4.593715345e+00 -4.593715345e+00 2.58 -4.574464443e+00 -4.574464443e+00 2.60 -4.550201113e+00 -4.550201113e+00 2.62 -4.521522080e+00 -4.521522080e+00 2.64 -4.488966742e+00 -4.488966742e+00 2.66 -4.453022117e+00 -4.453022117e+00 2.68 -4.414127394e+00 -4.414127394e+00 2.70 -4.372678133e+00 -4.372678133e+00 2.72 -4.329030108e+00 -4.329030108e+00 2.74 -4.283502850e+00 -4.283502850e+00 2.76 -4.236382896e+00 -4.236382896e+00 2.78 -4.187926776e+00 -4.187926776e+00 2.80 -4.138363746e+00 -4.138363746e+00 2.82 -4.087898298e+00 -4.087898298e+00 2.84 -4.036712458e+00 -4.036712458e+00 2.86 -3.984967898e+00 -3.984967898e+00 2.88 -3.932807865e+00 -3.932807865e+00 2.90 -3.880358965e+00 -3.880358965e+00 2.92 -3.827732802e+00 -3.827732802e+00 2.94 -3.775027492e+00 -3.775027492e+00 2.96 -3.722329064e+00 -3.722329064e+00 2.98 -3.669712765e+00 -3.669712765e+00 3.00 -3.617244273e+00 -3.617244273e+00 3.02 -3.564966608e+00 -3.564966608e+00 3.04 -3.512754389e+00 -3.512754389e+00 3.06 -3.460589090e+00 -3.460589090e+00 3.08 -3.409226332e+00 -3.409226332e+00 3.10 -3.358243514e+00 -3.358243514e+00 3.12 -3.307660756e+00 -3.307660756e+00 3.14 -3.257504365e+00 -3.257504365e+00 3.16 -3.207798151e+00 -3.207798151e+00 3.18 -3.158563957e+00 -3.158563957e+00 3.20 -3.109822064e+00 -3.109822064e+00 3.22 -3.061591451e+00 -3.061591451e+00 3.24 -3.013889913e+00 -3.013889913e+00 3.26 -2.966734000e+00 -2.966734000e+00 3.28 -2.920138799e+00 -2.920138799e+00 3.30 -2.874117564e+00 -2.874117564e+00 3.32 -2.828681239e+00 -2.828681239e+00 3.34 -2.783837921e+00 -2.783837921e+00 3.36 -2.739592350e+00 -2.739592350e+00 3.38 -2.695945484e+00 -2.695945484e+00 3.40 -2.652894262e+00 -2.652894262e+00 3.42 -2.610431584e+00 -2.610431584e+00 3.44 -2.568546573e+00 -2.568546573e+00 3.46 -2.527225094e+00 -2.527225094e+00 3.48 -2.486450502e+00 -2.486450502e+00 3.50 -2.446204560e+00 -2.446204560e+00 3.52 -2.406468426e+00 -2.406468426e+00 3.54 -2.367223646e+00 -2.367223646e+00 3.56 -2.328453037e+00 -2.328453037e+00 3.58 -2.290141423e+00 -2.290141423e+00 3.60 -2.252276170e+00 -2.252276170e+00 3.62 -2.214847498e+00 -2.214847498e+00 3.64 -2.177848595e+00 -2.177848595e+00 3.66 -2.141275547e+00 -2.141275547e+00 3.68 -2.105127120e+00 -2.105127120e+00 3.70 -2.069404455e+00 -2.069404455e+00 3.72 -2.034110678e+00 -2.034110678e+00 3.74 -1.999250491e+00 -1.999250491e+00 3.76 -1.964829724e+00 -1.964829724e+00 3.78 -1.930854884e+00 -1.930854884e+00 3.80 -1.897332691e+00 -1.897332691e+00 3.82 -1.864269610e+00 -1.864269610e+00 3.84 -1.831671383e+00 -1.831671383e+00 3.86 -1.799542588e+00 -1.799542588e+00 3.88 -1.767886232e+00 -1.767886232e+00 3.90 -1.736703429e+00 -1.736703429e+00 3.92 -1.705993157e+00 -1.705993157e+00 3.94 -1.675752149e+00 -1.675752149e+00 3.96 -1.645974908e+00 -1.645974908e+00 3.98 -1.616653857e+00 -1.616653857e+00 4.00 -1.587779613e+00 -1.587779613e+00 4.02 -1.559341357e+00 -1.559341357e+00 4.04 -1.531327273e+00 -1.531327273e+00 4.06 -1.503725018e+00 -1.503725018e+00 4.08 -1.476522187e+00 -1.476522187e+00 4.10 -1.449706737e+00 -1.449706737e+00 4.12 -1.423267339e+00 -1.423267339e+00 4.14 -1.397193645e+00 -1.397193645e+00 4.16 -1.371476465e+00 -1.371476465e+00 4.18 -1.346107835e+00 -1.346107835e+00 4.20 -1.321081011e+00 -1.321081011e+00 4.22 -1.296390391e+00 -1.296390391e+00 4.24 -1.272031380e+00 -1.272031380e+00 4.26 -1.248121233e+00 -1.248121233e+00 4.28 -1.227150696e+00 -1.227150696e+00 4.30 -1.214207797e+00 -1.214207797e+00 4.32 -1.200829833e+00 -1.200829833e+00 4.34 -1.179253877e+00 -1.179253877e+00 4.36 -1.158479916e+00 -1.158479916e+00 4.38 -1.137947578e+00 -1.137947578e+00 4.40 -1.117657340e+00 -1.117657340e+00 4.42 -1.097609641e+00 -1.097609641e+00 4.44 -1.077804859e+00 -1.077804859e+00 4.46 -1.058243307e+00 -1.058243307e+00 4.48 -1.038925218e+00 -1.038925218e+00 4.50 -1.019850744e+00 -1.019850744e+00 4.52 -1.001019956e+00 -1.001019956e+00 4.54 -9.824328387e-01 -9.824328387e-01 4.56 -9.640892919e-01 -9.640892919e-01 4.58 -9.459891296e-01 -9.459891296e-01 4.60 -9.281320797e-01 -9.281320797e-01 4.62 -9.105177846e-01 -9.105177846e-01 4.64 -8.931458012e-01 -8.931458012e-01 4.66 -8.760156018e-01 -8.760156018e-01 4.68 -8.591265747e-01 -8.591265747e-01 4.70 -8.424780255e-01 -8.424780255e-01 4.72 -8.260691779e-01 -8.260691779e-01 4.74 -8.098991752e-01 -8.098991752e-01 4.76 -7.939670818e-01 -7.939670818e-01 4.78 -7.782718849e-01 -7.782718849e-01 4.80 -7.628124959e-01 -7.628124959e-01 4.82 -7.475877526e-01 -7.475877526e-01 4.84 -7.325964208e-01 -7.325964208e-01 4.86 -7.178371964e-01 -7.178371964e-01 4.88 -7.033087078e-01 -7.033087078e-01 4.90 -6.890095174e-01 -6.890095174e-01 4.92 -6.737695846e-01 -6.737695846e-01 4.94 -6.427067016e-01 -6.427067016e-01 4.96 -5.537119449e-01 -5.537119449e-01 4.98 -3.296900523e-01 -3.296900523e-01 5.00 -4.996228840e-22 -4.991870610e-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