# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Al-Ti # implementation = 2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1 # composition = AlNiTi2 # 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 4.109529656e+02 4.109529656e+02 1.00 3.866128508e+02 3.866128508e+02 1.02 3.636230518e+02 3.636230518e+02 1.04 3.419113451e+02 3.419113451e+02 1.06 3.214092710e+02 3.214092710e+02 1.08 3.020519429e+02 3.020519429e+02 1.10 2.837778638e+02 2.837778638e+02 1.12 2.665287534e+02 2.665287534e+02 1.14 2.502493841e+02 2.502493841e+02 1.16 2.348874237e+02 2.348874237e+02 1.18 2.203932876e+02 2.203932876e+02 1.20 2.067199977e+02 2.067199977e+02 1.22 1.938230482e+02 1.938230482e+02 1.24 1.816602785e+02 1.816602785e+02 1.26 1.701917527e+02 1.701917527e+02 1.28 1.593796442e+02 1.593796442e+02 1.30 1.491881277e+02 1.491881277e+02 1.32 1.395832750e+02 1.395832750e+02 1.34 1.305329575e+02 1.305329575e+02 1.36 1.220067522e+02 1.220067522e+02 1.38 1.139758542e+02 1.139758542e+02 1.40 1.064129918e+02 1.064129918e+02 1.42 9.929234756e+01 9.929234756e+01 1.44 9.258948198e+01 9.258948198e+01 1.46 8.628126218e+01 8.628126218e+01 1.48 8.034579358e+01 8.034579358e+01 1.50 7.476235518e+01 7.476235518e+01 1.52 6.951133832e+01 6.951133832e+01 1.54 6.457418842e+01 6.457418842e+01 1.56 5.993334969e+01 5.993334969e+01 1.58 5.557221282e+01 5.557221282e+01 1.60 5.147506520e+01 5.147506520e+01 1.62 4.762704377e+01 4.762704377e+01 1.64 4.401409033e+01 4.401409033e+01 1.66 4.062290905e+01 4.062290905e+01 1.68 3.744092628e+01 3.744092628e+01 1.70 3.445625236e+01 3.445625236e+01 1.72 3.165764542e+01 3.165764542e+01 1.74 2.903447710e+01 2.903447710e+01 1.76 2.657669996e+01 2.657669996e+01 1.78 2.427481666e+01 2.427481666e+01 1.80 2.211985070e+01 2.211985070e+01 1.82 2.010331868e+01 2.010331868e+01 1.84 1.821720399e+01 1.821720399e+01 1.86 1.645393196e+01 1.645393196e+01 1.88 1.480634614e+01 1.480634614e+01 1.90 1.326768600e+01 1.326768600e+01 1.92 1.183156566e+01 1.183156566e+01 1.94 1.049195380e+01 1.049195380e+01 1.96 9.243154589e+00 9.243154589e+00 1.98 8.079789677e+00 8.079789677e+00 2.00 6.996781022e+00 6.996781022e+00 2.02 5.989334738e+00 5.989334738e+00 2.04 5.052925705e+00 5.052925705e+00 2.06 4.183283039e+00 4.183283039e+00 2.08 3.376376317e+00 3.376376317e+00 2.10 2.628402512e+00 2.628402512e+00 2.12 1.935773643e+00 1.935773643e+00 2.14 1.295105074e+00 1.295105074e+00 2.16 7.032044092e-01 7.032044092e-01 2.18 1.570610208e-01 1.570610208e-01 2.20 -3.461639070e-01 -3.461639070e-01 2.22 -8.091467895e-01 -8.091467895e-01 2.24 -1.234410535e+00 -1.234410535e+00 2.26 -1.624332994e+00 -1.624332994e+00 2.28 -1.981154939e+00 -1.981154939e+00 2.30 -2.306987612e+00 -2.306987612e+00 2.32 -2.603819892e+00 -2.603819892e+00 2.34 -2.873525048e+00 -2.873525048e+00 2.36 -3.117867152e+00 -3.117867152e+00 2.38 -3.338507144e+00 -3.338507144e+00 2.40 -3.537008554e+00 -3.537008554e+00 2.42 -3.714842939e+00 -3.714842939e+00 2.44 -3.873395011e+00 -3.873395011e+00 2.46 -4.013967490e+00 -4.013967490e+00 2.48 -4.137785702e+00 -4.137785702e+00 2.50 -4.246001919e+00 -4.246001919e+00 2.52 -4.339699467e+00 -4.339699467e+00 2.54 -4.419896613e+00 -4.419896613e+00 2.56 -4.487550234e+00 -4.487550234e+00 2.58 -4.543559295e+00 -4.543559295e+00 2.60 -4.588768129e+00 -4.588768129e+00 2.62 -4.623969543e+00 -4.623969543e+00 2.64 -4.649907750e+00 -4.649907750e+00 2.66 -4.667281147e+00 -4.667281147e+00 2.68 -4.676744927e+00 -4.676744927e+00 2.70 -4.678913566e+00 -4.678913566e+00 2.72 -4.674363157e+00 -4.674363157e+00 2.74 -4.663633624e+00 -4.663633624e+00 2.76 -4.647230809e+00 -4.647230809e+00 2.78 -4.625628447e+00 -4.625628447e+00 2.80 -4.599270030e+00 -4.599270030e+00 2.82 -4.568570569e+00 -4.568570569e+00 2.84 -4.533918252e+00 -4.533918252e+00 2.86 -4.495676019e+00 -4.495676019e+00 2.88 -4.454183043e+00 -4.454183043e+00 2.90 -4.409756128e+00 -4.409756128e+00 2.92 -4.362691030e+00 -4.362691030e+00 2.94 -4.313263708e+00 -4.313263708e+00 2.96 -4.261731496e+00 -4.261731496e+00 2.98 -4.208334215e+00 -4.208334215e+00 3.00 -4.153295224e+00 -4.153295224e+00 3.02 -4.096822404e+00 -4.096822404e+00 3.04 -4.039109109e+00 -4.039109109e+00 3.06 -3.980335016e+00 -3.980335016e+00 3.08 -3.920666915e+00 -3.920666915e+00 3.10 -3.860259628e+00 -3.860259628e+00 3.12 -3.799256634e+00 -3.799256634e+00 3.14 -3.737790789e+00 -3.737790789e+00 3.16 -3.675984988e+00 -3.675984988e+00 3.18 -3.613952782e+00 -3.613952782e+00 3.20 -3.551798959e+00 -3.551798959e+00 3.22 -3.489620090e+00 -3.489620090e+00 3.24 -3.427505053e+00 -3.427505053e+00 3.26 -3.365535513e+00 -3.365535513e+00 3.28 -3.303786384e+00 -3.303786384e+00 3.30 -3.242326258e+00 -3.242326258e+00 3.32 -3.181217815e+00 -3.181217815e+00 3.34 -3.120518203e+00 -3.120518203e+00 3.36 -3.060279400e+00 -3.060279400e+00 3.38 -3.000548550e+00 -3.000548550e+00 3.40 -2.941368284e+00 -2.941368284e+00 3.42 -2.882777021e+00 -2.882777021e+00 3.44 -2.824809247e+00 -2.824809247e+00 3.46 -2.767495782e+00 -2.767495782e+00 3.48 -2.710864028e+00 -2.710864028e+00 3.50 -2.654938206e+00 -2.654938206e+00 3.52 -2.599739574e+00 -2.599739574e+00 3.54 -2.545286634e+00 -2.545286634e+00 3.56 -2.491595325e+00 -2.491595325e+00 3.58 -2.438679211e+00 -2.438679211e+00 3.60 -2.386549645e+00 -2.386549645e+00 3.62 -2.335215935e+00 -2.335215935e+00 3.64 -2.284685490e+00 -2.284685490e+00 3.66 -2.234963969e+00 -2.234963969e+00 3.68 -2.186055404e+00 -2.186055404e+00 3.70 -2.137962334e+00 -2.137962334e+00 3.72 -2.090685915e+00 -2.090685915e+00 3.74 -2.044226029e+00 -2.044226029e+00 3.76 -1.998581394e+00 -1.998581394e+00 3.78 -1.953749648e+00 -1.953749648e+00 3.80 -1.909727450e+00 -1.909727450e+00 3.82 -1.866510556e+00 -1.866510556e+00 3.84 -1.824093900e+00 -1.824093900e+00 3.86 -1.782471669e+00 -1.782471669e+00 3.88 -1.741637369e+00 -1.741637369e+00 3.90 -1.701583891e+00 -1.701583891e+00 3.92 -1.662303566e+00 -1.662303566e+00 3.94 -1.623788228e+00 -1.623788228e+00 3.96 -1.586029262e+00 -1.586029262e+00 3.98 -1.549017649e+00 -1.549017649e+00 4.00 -1.512744019e+00 -1.512744019e+00 4.02 -1.477198686e+00 -1.477198686e+00 4.04 -1.442371690e+00 -1.442371690e+00 4.06 -1.408252834e+00 -1.408252834e+00 4.08 -1.374831716e+00 -1.374831716e+00 4.10 -1.342097759e+00 -1.342097759e+00 4.12 -1.310040245e+00 -1.310040245e+00 4.14 -1.278648338e+00 -1.278648338e+00 4.16 -1.247911108e+00 -1.247911108e+00 4.18 -1.217817557e+00 -1.217817557e+00 4.20 -1.188356639e+00 -1.188356639e+00 4.22 -1.159517280e+00 -1.159517280e+00 4.24 -1.131288394e+00 -1.131288394e+00 4.26 -1.103663027e+00 -1.103663027e+00 4.28 -1.076669073e+00 -1.076669073e+00 4.30 -1.048488377e+00 -1.048488377e+00 4.32 -1.008958898e+00 -1.008958898e+00 4.34 -9.772948859e-01 -9.772948859e-01 4.36 -9.533533779e-01 -9.533533779e-01 4.38 -9.298673220e-01 -9.298673220e-01 4.40 -9.068275241e-01 -9.068275241e-01 4.42 -8.842248825e-01 -8.842248825e-01 4.44 -8.620503953e-01 -8.620503953e-01 4.46 -8.402951662e-01 -8.402951662e-01 4.48 -8.189504103e-01 -8.189504103e-01 4.50 -7.980074599e-01 -7.980074599e-01 4.52 -7.774577692e-01 -7.774577692e-01 4.54 -7.572929192e-01 -7.572929192e-01 4.56 -7.375046217e-01 -7.375046217e-01 4.58 -7.180847240e-01 -7.180847240e-01 4.60 -6.990252126e-01 -6.990252126e-01 4.62 -6.803182167e-01 -6.803182167e-01 4.64 -6.619560124e-01 -6.619560124e-01 4.66 -6.439310259e-01 -6.439310259e-01 4.68 -6.262358368e-01 -6.262358368e-01 4.70 -6.088631821e-01 -6.088631821e-01 4.72 -5.918059591e-01 -5.918059591e-01 4.74 -5.750572292e-01 -5.750572292e-01 4.76 -5.586102209e-01 -5.586102209e-01 4.78 -5.424583341e-01 -5.424583341e-01 4.80 -5.265951432e-01 -5.265951432e-01 4.82 -5.110144009e-01 -5.110144009e-01 4.84 -4.957100426e-01 -4.957100426e-01 4.86 -4.806761895e-01 -4.806761895e-01 4.88 -4.659071538e-01 -4.659071538e-01 4.90 -4.513974424e-01 -4.513974424e-01 4.92 -4.366599009e-01 -4.366599009e-01 4.94 -4.155582883e-01 -4.155582883e-01 4.96 -3.677871727e-01 -3.677871727e-01 4.98 -2.363954326e-01 -2.363954326e-01 5.00 -4.958567373e-22 -4.959269949e-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 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