# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Al-Fe # implementation = 2025--Sharifi-H--Cr-Al-Fe--LAMMPS--ipr1 # composition = Al2CrFe # 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 2.617034960e+02 2.617034960e+02 1.00 2.422800778e+02 2.422800778e+02 1.02 2.244304048e+02 2.244304048e+02 1.04 2.081436095e+02 2.081436095e+02 1.06 1.967635965e+02 1.967635965e+02 1.08 1.900878225e+02 1.900878225e+02 1.10 1.862743371e+02 1.862743371e+02 1.12 1.840002928e+02 1.840002928e+02 1.14 1.823417677e+02 1.823417677e+02 1.16 1.806774298e+02 1.806774298e+02 1.18 1.786126621e+02 1.786126621e+02 1.20 1.759201112e+02 1.759201112e+02 1.22 1.724934113e+02 1.724934113e+02 1.24 1.683114710e+02 1.683114710e+02 1.26 1.634111253e+02 1.634111253e+02 1.28 1.578664460e+02 1.578664460e+02 1.30 1.517733075e+02 1.517733075e+02 1.32 1.452380620e+02 1.452380620e+02 1.34 1.383694281e+02 1.383694281e+02 1.36 1.312728541e+02 1.312728541e+02 1.38 1.240467801e+02 1.240467801e+02 1.40 1.167803324e+02 1.167803324e+02 1.42 1.095520854e+02 1.095520854e+02 1.44 1.024296058e+02 1.024296058e+02 1.46 9.546954098e+01 9.546954098e+01 1.48 8.871809982e+01 8.871809982e+01 1.50 8.221180014e+01 8.221180014e+01 1.52 7.597834860e+01 7.597834860e+01 1.54 7.003759609e+01 7.003759609e+01 1.56 6.440251115e+01 6.440251115e+01 1.58 5.908013266e+01 5.908013266e+01 1.60 5.407247757e+01 5.407247757e+01 1.62 4.937738363e+01 4.937738363e+01 1.64 4.498927859e+01 4.498927859e+01 1.66 4.089986320e+01 4.089986320e+01 1.68 3.709867806e+01 3.709867806e+01 1.70 3.357367984e+01 3.357367984e+01 1.72 3.031172555e+01 3.031172555e+01 1.74 2.729896173e+01 2.729896173e+01 1.76 2.452115123e+01 2.452115123e+01 1.78 2.196394634e+01 2.196394634e+01 1.80 1.961310942e+01 1.961310942e+01 1.82 1.745468267e+01 1.745468267e+01 1.84 1.547512450e+01 1.547512450e+01 1.86 1.366141334e+01 1.366141334e+01 1.88 1.200112285e+01 1.200112285e+01 1.90 1.048247338e+01 1.048247338e+01 1.92 9.094363468e+00 9.094363468e+00 1.94 7.826384878e+00 7.826384878e+00 1.96 6.668823529e+00 6.668823529e+00 1.98 5.612646663e+00 5.612646663e+00 2.00 4.649484494e+00 4.649484494e+00 2.02 3.771607439e+00 3.771607439e+00 2.04 2.971909988e+00 2.971909988e+00 2.06 2.243972737e+00 2.243972737e+00 2.08 1.581949266e+00 1.581949266e+00 2.10 9.804670263e-01 9.804670263e-01 2.12 4.345827031e-01 4.345827031e-01 2.14 -6.025561334e-02 -6.025561334e-02 2.16 -5.082390321e-01 -5.082390321e-01 2.18 -9.132259172e-01 -9.132259172e-01 2.20 -1.278767841e+00 -1.278767841e+00 2.22 -1.608133509e+00 -1.608133509e+00 2.24 -1.904330803e+00 -1.904330803e+00 2.26 -2.170127178e+00 -2.170127178e+00 2.28 -2.408068446e+00 -2.408068446e+00 2.30 -2.620496113e+00 -2.620496113e+00 2.32 -2.809563406e+00 -2.809563406e+00 2.34 -2.977250030e+00 -2.977250030e+00 2.36 -3.125375804e+00 -3.125375804e+00 2.38 -3.255613253e+00 -3.255613253e+00 2.40 -3.369499203e+00 -3.369499203e+00 2.42 -3.468445507e+00 -3.468445507e+00 2.44 -3.553748931e+00 -3.553748931e+00 2.46 -3.626600265e+00 -3.626600265e+00 2.48 -3.688092747e+00 -3.688092747e+00 2.50 -3.739238429e+00 -3.739238429e+00 2.52 -3.780998525e+00 -3.780998525e+00 2.54 -3.814259251e+00 -3.814259251e+00 2.56 -3.839829162e+00 -3.839829162e+00 2.58 -3.858445666e+00 -3.858445666e+00 2.60 -3.870781004e+00 -3.870781004e+00 2.62 -3.877447816e+00 -3.877447816e+00 2.64 -3.879005469e+00 -3.879005469e+00 2.66 -3.875964375e+00 -3.875964375e+00 2.68 -3.868788907e+00 -3.868788907e+00 2.70 -3.857901313e+00 -3.857901313e+00 2.72 -3.843685360e+00 -3.843685360e+00 2.74 -3.826489674e+00 -3.826489674e+00 2.76 -3.806630815e+00 -3.806630815e+00 2.78 -3.784396093e+00 -3.784396093e+00 2.80 -3.760046147e+00 -3.760046147e+00 2.82 -3.733817317e+00 -3.733817317e+00 2.84 -3.705923814e+00 -3.705923814e+00 2.86 -3.676559705e+00 -3.676559705e+00 2.88 -3.645900736e+00 -3.645900736e+00 2.90 -3.614105997e+00 -3.614105997e+00 2.92 -3.581319443e+00 -3.581319443e+00 2.94 -3.547671287e+00 -3.547671287e+00 2.96 -3.513279276e+00 -3.513279276e+00 2.98 -3.478249848e+00 -3.478249848e+00 3.00 -3.442679194e+00 -3.442679194e+00 3.02 -3.406654223e+00 -3.406654223e+00 3.04 -3.370253446e+00 -3.370253446e+00 3.06 -3.333547772e+00 -3.333547772e+00 3.08 -3.296601245e+00 -3.296601245e+00 3.10 -3.259471701e+00 -3.259471701e+00 3.12 -3.222211372e+00 -3.222211372e+00 3.14 -3.184867434e+00 -3.184867434e+00 3.16 -3.147482499e+00 -3.147482499e+00 3.18 -3.110095067e+00 -3.110095067e+00 3.20 -3.072739927e+00 -3.072739927e+00 3.22 -3.035448527e+00 -3.035448527e+00 3.24 -2.998249302e+00 -2.998249302e+00 3.26 -2.961167971e+00 -2.961167971e+00 3.28 -2.924227804e+00 -2.924227804e+00 3.30 -2.887449865e+00 -2.887449865e+00 3.32 -2.850853221e+00 -2.850853221e+00 3.34 -2.814455139e+00 -2.814455139e+00 3.36 -2.778271257e+00 -2.778271257e+00 3.38 -2.742315733e+00 -2.742315733e+00 3.40 -2.706601383e+00 -2.706601383e+00 3.42 -2.671139803e+00 -2.671139803e+00 3.44 -2.635941472e+00 -2.635941472e+00 3.46 -2.601015849e+00 -2.601015849e+00 3.48 -2.566371452e+00 -2.566371452e+00 3.50 -2.532015934e+00 -2.532015934e+00 3.52 -2.497956148e+00 -2.497956148e+00 3.54 -2.464198200e+00 -2.464198200e+00 3.56 -2.430747499e+00 -2.430747499e+00 3.58 -2.397608806e+00 -2.397608806e+00 3.60 -2.364786265e+00 -2.364786265e+00 3.62 -2.332283447e+00 -2.332283447e+00 3.64 -2.300103372e+00 -2.300103372e+00 3.66 -2.268248548e+00 -2.268248548e+00 3.68 -2.236720988e+00 -2.236720988e+00 3.70 -2.205522243e+00 -2.205522243e+00 3.72 -2.174653420e+00 -2.174653420e+00 3.74 -2.144115210e+00 -2.144115210e+00 3.76 -2.113907903e+00 -2.113907903e+00 3.78 -2.084031418e+00 -2.084031418e+00 3.80 -2.054485315e+00 -2.054485315e+00 3.82 -2.025268818e+00 -2.025268818e+00 3.84 -1.996380835e+00 -1.996380835e+00 3.86 -1.967819971e+00 -1.967819971e+00 3.88 -1.939584541e+00 -1.939584541e+00 3.90 -1.911672588e+00 -1.911672588e+00 3.92 -1.884081884e+00 -1.884081884e+00 3.94 -1.856809944e+00 -1.856809944e+00 3.96 -1.829854023e+00 -1.829854023e+00 3.98 -1.803211122e+00 -1.803211122e+00 4.00 -1.776877979e+00 -1.776877979e+00 4.02 -1.750851074e+00 -1.750851074e+00 4.04 -1.725126619e+00 -1.725126619e+00 4.06 -1.699700560e+00 -1.699700560e+00 4.08 -1.674568576e+00 -1.674568576e+00 4.10 -1.649726086e+00 -1.649726086e+00 4.12 -1.625168262e+00 -1.625168262e+00 4.14 -1.600890049e+00 -1.600890049e+00 4.16 -1.576886200e+00 -1.576886200e+00 4.18 -1.553151319e+00 -1.553151319e+00 4.20 -1.529679912e+00 -1.529679912e+00 4.22 -1.506466456e+00 -1.506466456e+00 4.24 -1.483505473e+00 -1.483505473e+00 4.26 -1.460293635e+00 -1.460293635e+00 4.28 -1.426569427e+00 -1.426569427e+00 4.30 -1.350008724e+00 -1.350008724e+00 4.32 -1.195361545e+00 -1.195361545e+00 4.34 -1.127857698e+00 -1.127857698e+00 4.36 -1.108956009e+00 -1.108956009e+00 4.38 -1.090289109e+00 -1.090289109e+00 4.40 -1.071857020e+00 -1.071857020e+00 4.42 -1.053659630e+00 -1.053659630e+00 4.44 -1.035696708e+00 -1.035696708e+00 4.46 -1.017967914e+00 -1.017967914e+00 4.48 -1.000472804e+00 -1.000472804e+00 4.50 -9.832108389e-01 -9.832108389e-01 4.52 -9.661813858e-01 -9.661813858e-01 4.54 -9.493837249e-01 -9.493837249e-01 4.56 -9.328170516e-01 -9.328170516e-01 4.58 -9.164804799e-01 -9.164804799e-01 4.60 -9.003730452e-01 -9.003730452e-01 4.62 -8.844937075e-01 -8.844937075e-01 4.64 -8.688413535e-01 -8.688413535e-01 4.66 -8.534147999e-01 -8.534147999e-01 4.68 -8.382127958e-01 -8.382127958e-01 4.70 -8.232340252e-01 -8.232340252e-01 4.72 -8.084771096e-01 -8.084771096e-01 4.74 -7.939406108e-01 -7.939406108e-01 4.76 -7.796230331e-01 -7.796230331e-01 4.78 -7.655228261e-01 -7.655228261e-01 4.80 -7.516383869e-01 -7.516383869e-01 4.82 -7.379680629e-01 -7.379680629e-01 4.84 -7.245101538e-01 -7.245101538e-01 4.86 -7.112629144e-01 -7.112629144e-01 4.88 -6.982245567e-01 -6.982245567e-01 4.90 -6.853932524e-01 -6.853932524e-01 4.92 -6.715086853e-01 -6.715086853e-01 4.94 -6.405375427e-01 -6.405375427e-01 4.96 -5.481261640e-01 -5.481261640e-01 4.98 -3.200349357e-01 -3.200349357e-01 5.00 -2.478761372e-22 -2.481300925e-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