# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Al-Mn # implementation = 2025--Sharifi-H--Cu-Al-Mn--LAMMPS--ipr1 # composition = Al2CuMn # 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 4.385278635e+02 4.385278635e+02 1.00 4.007564939e+02 4.007564939e+02 1.02 3.658529791e+02 3.658529791e+02 1.04 3.336654834e+02 3.336654834e+02 1.06 3.040297269e+02 3.040297269e+02 1.08 2.767793036e+02 2.767793036e+02 1.10 2.517515076e+02 2.517515076e+02 1.12 2.287903476e+02 2.287903476e+02 1.14 2.077478744e+02 2.077478744e+02 1.16 1.884845450e+02 1.884845450e+02 1.18 1.708690787e+02 1.708690787e+02 1.20 1.547780828e+02 1.547780828e+02 1.22 1.400956063e+02 1.400956063e+02 1.24 1.267127043e+02 1.267127043e+02 1.26 1.145270488e+02 1.145270488e+02 1.28 1.034425973e+02 1.034425973e+02 1.30 9.336931356e+01 9.336931356e+01 1.32 8.422292994e+01 8.422292994e+01 1.34 7.592473557e+01 7.592473557e+01 1.36 6.840138090e+01 6.840138090e+01 1.38 6.158468708e+01 6.158468708e+01 1.40 5.541145329e+01 5.541145329e+01 1.42 4.982325754e+01 4.982325754e+01 1.44 4.476624771e+01 4.476624771e+01 1.46 4.019091455e+01 4.019091455e+01 1.48 3.605186571e+01 3.605186571e+01 1.50 3.230760501e+01 3.230760501e+01 1.52 2.892029412e+01 2.892029412e+01 1.54 2.585551133e+01 2.585551133e+01 1.56 2.308201146e+01 2.308201146e+01 1.58 2.057148975e+01 2.057148975e+01 1.60 1.829834920e+01 1.829834920e+01 1.62 1.623946935e+01 1.623946935e+01 1.64 1.437399186e+01 1.437399186e+01 1.66 1.268312218e+01 1.268312218e+01 1.68 1.114994283e+01 1.114994283e+01 1.70 9.759238363e+00 9.759238363e+00 1.72 8.497332498e+00 8.497332498e+00 1.74 7.351937725e+00 7.351937725e+00 1.76 6.312018220e+00 6.312018220e+00 1.78 5.367679505e+00 5.367679505e+00 1.80 4.510043231e+00 4.510043231e+00 1.82 3.731126037e+00 3.731126037e+00 1.84 3.023744171e+00 3.023744171e+00 1.86 2.381399718e+00 2.381399718e+00 1.88 1.798183296e+00 1.798183296e+00 1.90 1.268720988e+00 1.268720988e+00 1.92 7.881290511e-01 7.881290511e-01 1.94 3.519720536e-01 3.519720536e-01 1.96 -4.377695222e-02 -4.377695222e-02 1.98 -4.027767175e-01 -4.027767175e-01 2.00 -7.283522143e-01 -7.283522143e-01 2.02 -1.023524244e+00 -1.023524244e+00 2.04 -1.291026982e+00 -1.291026982e+00 2.06 -1.533265651e+00 -1.533265651e+00 2.08 -1.752395973e+00 -1.752395973e+00 2.10 -1.950388616e+00 -1.950388616e+00 2.12 -2.129045215e+00 -2.129045215e+00 2.14 -2.290012734e+00 -2.290012734e+00 2.16 -2.434796652e+00 -2.434796652e+00 2.18 -2.564773078e+00 -2.564773078e+00 2.20 -2.681199841e+00 -2.681199841e+00 2.22 -2.785226662e+00 -2.785226662e+00 2.24 -2.877904475e+00 -2.877904475e+00 2.26 -2.960193956e+00 -2.960193956e+00 2.28 -3.032973061e+00 -3.032973061e+00 2.30 -3.096995279e+00 -3.096995279e+00 2.32 -3.152852613e+00 -3.152852613e+00 2.34 -3.201091169e+00 -3.201091169e+00 2.36 -3.242228273e+00 -3.242228273e+00 2.38 -3.276753611e+00 -3.276753611e+00 2.40 -3.305130350e+00 -3.305130350e+00 2.42 -3.327796258e+00 -3.327796258e+00 2.44 -3.345164793e+00 -3.345164793e+00 2.46 -3.357626214e+00 -3.357626214e+00 2.48 -3.365549147e+00 -3.365549147e+00 2.50 -3.369291395e+00 -3.369291395e+00 2.52 -3.369226937e+00 -3.369226937e+00 2.54 -3.365711587e+00 -3.365711587e+00 2.56 -3.359073905e+00 -3.359073905e+00 2.58 -3.349617101e+00 -3.349617101e+00 2.60 -3.337620783e+00 -3.337620783e+00 2.62 -3.323342581e+00 -3.323342581e+00 2.64 -3.307019623e+00 -3.307019623e+00 2.66 -3.288869900e+00 -3.288869900e+00 2.68 -3.269093511e+00 -3.269093511e+00 2.70 -3.247873807e+00 -3.247873807e+00 2.72 -3.225378458e+00 -3.225378458e+00 2.74 -3.201760448e+00 -3.201760448e+00 2.76 -3.177159045e+00 -3.177159045e+00 2.78 -3.151700734e+00 -3.151700734e+00 2.80 -3.125500165e+00 -3.125500165e+00 2.82 -3.098661093e+00 -3.098661093e+00 2.84 -3.071277329e+00 -3.071277329e+00 2.86 -3.043433681e+00 -3.043433681e+00 2.88 -3.015206865e+00 -3.015206865e+00 2.90 -2.986666363e+00 -2.986666363e+00 2.92 -2.957875208e+00 -2.957875208e+00 2.94 -2.928890670e+00 -2.928890670e+00 2.96 -2.899764848e+00 -2.899764848e+00 2.98 -2.870545158e+00 -2.870545158e+00 3.00 -2.841274735e+00 -2.841274735e+00 3.02 -2.811985575e+00 -2.811985575e+00 3.04 -2.782623569e+00 -2.782623569e+00 3.06 -2.753187035e+00 -2.753187035e+00 3.08 -2.724070984e+00 -2.724070984e+00 3.10 -2.695070765e+00 -2.695070765e+00 3.12 -2.666204543e+00 -2.666204543e+00 3.14 -2.637492587e+00 -2.637492587e+00 3.16 -2.608952736e+00 -2.608952736e+00 3.18 -2.580600589e+00 -2.580600589e+00 3.20 -2.552449695e+00 -2.552449695e+00 3.22 -2.524511734e+00 -2.524511734e+00 3.24 -2.496796682e+00 -2.496796682e+00 3.26 -2.469312974e+00 -2.469312974e+00 3.28 -2.442067646e+00 -2.442067646e+00 3.30 -2.415066470e+00 -2.415066470e+00 3.32 -2.388314083e+00 -2.388314083e+00 3.34 -2.361814096e+00 -2.361814096e+00 3.36 -2.335569199e+00 -2.335569199e+00 3.38 -2.309581264e+00 -2.309581264e+00 3.40 -2.283851427e+00 -2.283851427e+00 3.42 -2.258380170e+00 -2.258380170e+00 3.44 -2.233167400e+00 -2.233167400e+00 3.46 -2.208212511e+00 -2.208212511e+00 3.48 -2.183514449e+00 -2.183514449e+00 3.50 -2.159071770e+00 -2.159071770e+00 3.52 -2.134882689e+00 -2.134882689e+00 3.54 -2.110945128e+00 -2.110945128e+00 3.56 -2.087256760e+00 -2.087256760e+00 3.58 -2.063815045e+00 -2.063815045e+00 3.60 -2.040617269e+00 -2.040617269e+00 3.62 -2.017660572e+00 -2.017660572e+00 3.64 -1.994941978e+00 -1.994941978e+00 3.66 -1.972458423e+00 -1.972458423e+00 3.68 -1.950206774e+00 -1.950206774e+00 3.70 -1.928183854e+00 -1.928183854e+00 3.72 -1.906386457e+00 -1.906386457e+00 3.74 -1.884811366e+00 -1.884811366e+00 3.76 -1.863455369e+00 -1.863455369e+00 3.78 -1.842315269e+00 -1.842315269e+00 3.80 -1.821387897e+00 -1.821387897e+00 3.82 -1.800670120e+00 -1.800670120e+00 3.84 -1.780158854e+00 -1.780158854e+00 3.86 -1.759851066e+00 -1.759851066e+00 3.88 -1.739743782e+00 -1.739743782e+00 3.90 -1.719834093e+00 -1.719834093e+00 3.92 -1.700119160e+00 -1.700119160e+00 3.94 -1.680596214e+00 -1.680596214e+00 3.96 -1.661262563e+00 -1.661262563e+00 3.98 -1.642115589e+00 -1.642115589e+00 4.00 -1.623152754e+00 -1.623152754e+00 4.02 -1.604371600e+00 -1.604371600e+00 4.04 -1.585769746e+00 -1.585769746e+00 4.06 -1.567344892e+00 -1.567344892e+00 4.08 -1.549094816e+00 -1.549094816e+00 4.10 -1.531017373e+00 -1.531017373e+00 4.12 -1.513110498e+00 -1.513110498e+00 4.14 -1.495372198e+00 -1.495372198e+00 4.16 -1.477800555e+00 -1.477800555e+00 4.18 -1.460393724e+00 -1.460393724e+00 4.20 -1.443149928e+00 -1.443149928e+00 4.22 -1.426067460e+00 -1.426067460e+00 4.24 -1.409144677e+00 -1.409144677e+00 4.26 -1.391784318e+00 -1.391784318e+00 4.28 -1.361748214e+00 -1.361748214e+00 4.30 -1.283376282e+00 -1.283376282e+00 4.32 -1.144826833e+00 -1.144826833e+00 4.34 -1.085321379e+00 -1.085321379e+00 4.36 -1.072312940e+00 -1.072312940e+00 4.38 -1.059443740e+00 -1.059443740e+00 4.40 -1.046712020e+00 -1.046712020e+00 4.42 -1.034116074e+00 -1.034116074e+00 4.44 -1.021654246e+00 -1.021654246e+00 4.46 -1.009324929e+00 -1.009324929e+00 4.48 -9.971265560e-01 -9.971265560e-01 4.50 -9.850576053e-01 -9.850576053e-01 4.52 -9.731165911e-01 -9.731165911e-01 4.54 -9.613020643e-01 -9.613020643e-01 4.56 -9.496126096e-01 -9.496126096e-01 4.58 -9.380468434e-01 -9.380468434e-01 4.60 -9.266034121e-01 -9.266034121e-01 4.62 -9.152809907e-01 -9.152809907e-01 4.64 -9.040782809e-01 -9.040782809e-01 4.66 -8.929940098e-01 -8.929940098e-01 4.68 -8.820269291e-01 -8.820269291e-01 4.70 -8.711758134e-01 -8.711758134e-01 4.72 -8.604394596e-01 -8.604394596e-01 4.74 -8.498166857e-01 -8.498166857e-01 4.76 -8.393063303e-01 -8.393063303e-01 4.78 -8.289072514e-01 -8.289072514e-01 4.80 -8.186183262e-01 -8.186183262e-01 4.82 -8.084384500e-01 -8.084384500e-01 4.84 -7.983665359e-01 -7.983665359e-01 4.86 -7.884015140e-01 -7.884015140e-01 4.88 -7.785423314e-01 -7.785423314e-01 4.90 -7.687879512e-01 -7.687879512e-01 4.92 -7.574590730e-01 -7.574590730e-01 4.94 -7.230812875e-01 -7.230812875e-01 4.96 -6.085938488e-01 -6.085938488e-01 4.98 -3.370806692e-01 -3.370806692e-01 5.00 -3.390451587e-22 -3.388743998e-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