# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Al # implementation = 2025--Sharifi-H--Cu-Al--LAMMPS--ipr1 # composition = AlCu2 # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 2.997398114e+02 0.92 2.737273184e+02 0.94 2.481719281e+02 0.96 2.233026930e+02 0.98 1.996974370e+02 1.00 1.777004429e+02 1.02 1.574885844e+02 1.04 1.391211086e+02 1.06 1.225767161e+02 1.08 1.077809414e+02 1.10 9.462625058e+01 1.12 8.298658181e+01 1.14 7.272767827e+01 1.16 6.371426813e+01 1.18 5.581490109e+01 1.20 4.890505634e+01 1.22 4.286899183e+01 1.24 3.760069091e+01 1.26 3.300417326e+01 1.28 2.899337025e+01 1.30 2.549170859e+01 1.32 2.243151337e+01 1.34 1.975332447e+01 1.36 1.740516187e+01 1.38 1.534178321e+01 1.40 1.352396203e+01 1.42 1.191780343e+01 1.44 1.049410887e+01 1.46 9.227784526e+00 1.48 8.097316119e+00 1.50 7.084312321e+00 1.52 6.173084604e+00 1.54 5.350275015e+00 1.56 4.604529100e+00 1.58 3.926210346e+00 1.60 3.307152926e+00 1.62 2.740430693e+00 1.64 2.220164358e+00 1.66 1.741365757e+00 1.68 1.299804166e+00 1.70 8.918915555e-01 1.72 5.145842984e-01 1.74 1.652991450e-01 1.76 -1.581586038e-01 1.78 -4.576609603e-01 1.80 -7.348144155e-01 1.82 -9.910464226e-01 1.84 -1.227689656e+00 1.86 -1.445995963e+00 1.88 -1.647141240e+00 1.90 -1.832229992e+00 1.92 -2.002299612e+00 1.94 -2.158324405e+00 1.96 -2.301219348e+00 1.98 -2.431843633e+00 2.00 -2.551003992e+00 2.02 -2.659457810e+00 2.04 -2.757905127e+00 2.06 -2.846914463e+00 2.08 -2.926990407e+00 2.10 -2.998626097e+00 2.12 -3.062302113e+00 2.14 -3.118485566e+00 2.16 -3.167631853e+00 2.18 -3.210170324e+00 2.20 -3.246524028e+00 2.22 -3.277097765e+00 2.24 -3.302284634e+00 2.26 -3.322473339e+00 2.28 -3.338033896e+00 2.30 -3.349315909e+00 2.32 -3.356649322e+00 2.34 -3.360345167e+00 2.36 -3.360696326e+00 2.38 -3.357978279e+00 2.40 -3.352449859e+00 2.42 -3.344353980e+00 2.44 -3.333918373e+00 2.46 -3.321375636e+00 2.48 -3.308279428e+00 2.50 -3.296251556e+00 2.52 -3.278260294e+00 2.54 -3.258875751e+00 2.56 -3.238249577e+00 2.58 -3.216522707e+00 2.60 -3.193825954e+00 2.62 -3.170280567e+00 2.64 -3.145998776e+00 2.66 -3.121084310e+00 2.68 -3.095632898e+00 2.70 -3.069732739e+00 2.72 -3.043464963e+00 2.74 -3.016904061e+00 2.76 -2.990118298e+00 2.78 -2.963170111e+00 2.80 -2.936116480e+00 2.82 -2.909009281e+00 2.84 -2.881895633e+00 2.86 -2.854818206e+00 2.88 -2.827815533e+00 2.90 -2.800922295e+00 2.92 -2.774169589e+00 2.94 -2.747585189e+00 2.96 -2.721193784e+00 2.98 -2.695017207e+00 3.00 -2.669074653e+00 3.02 -2.643213733e+00 3.04 -2.615317121e+00 3.06 -2.584467396e+00 3.08 -2.559593478e+00 3.10 -2.535138869e+00 3.12 -2.510993911e+00 3.14 -2.487163834e+00 3.16 -2.463652559e+00 3.18 -2.440462814e+00 3.20 -2.417596251e+00 3.22 -2.395053548e+00 3.24 -2.372834508e+00 3.26 -2.350938147e+00 3.28 -2.329362780e+00 3.30 -2.308106097e+00 3.32 -2.287165237e+00 3.34 -2.266536851e+00 3.36 -2.246217168e+00 3.38 -2.226202046e+00 3.40 -2.206487029e+00 3.42 -2.187067390e+00 3.44 -2.167938178e+00 3.46 -2.149094257e+00 3.48 -2.130530338e+00 3.50 -2.112241019e+00 3.52 -2.094220810e+00 3.54 -2.076464158e+00 3.56 -2.058965477e+00 3.58 -2.041719166e+00 3.60 -2.024719625e+00 3.62 -2.007961278e+00 3.64 -1.991438584e+00 3.66 -1.975146052e+00 3.68 -1.959078247e+00 3.70 -1.943229806e+00 3.72 -1.927595442e+00 3.74 -1.912169950e+00 3.76 -1.896948215e+00 3.78 -1.881925212e+00 3.80 -1.867096010e+00 3.82 -1.852455775e+00 3.84 -1.837999768e+00 3.86 -1.823723346e+00 3.88 -1.809621963e+00 3.90 -1.795691163e+00 3.92 -1.781926581e+00 3.94 -1.768323938e+00 3.96 -1.754879042e+00 3.98 -1.741587775e+00 4.00 -1.728446096e+00 4.02 -1.715450034e+00 4.04 -1.702595679e+00 4.06 -1.689879183e+00 4.08 -1.677296748e+00 4.10 -1.664844624e+00 4.12 -1.652519102e+00 4.14 -1.640316508e+00 4.16 -1.628233194e+00 4.18 -1.616265541e+00 4.20 -1.604409942e+00 4.22 -1.592662804e+00 4.24 -1.581020543e+00 4.26 -1.569537056e+00 4.28 -1.559408862e+00 4.30 -1.553991505e+00 4.32 -1.554054448e+00 4.34 -1.546227318e+00 4.36 -1.535179624e+00 4.38 -1.524171965e+00 4.40 -1.513202294e+00 4.42 -1.502268549e+00 4.44 -1.491368648e+00 4.46 -1.480500500e+00 4.48 -1.469662005e+00 4.50 -1.458851061e+00 4.52 -1.448065571e+00 4.54 -1.437303449e+00 4.56 -1.426562626e+00 4.58 -1.415841063e+00 4.60 -1.405136756e+00 4.62 -1.394447746e+00 4.64 -1.383772130e+00 4.66 -1.373108074e+00 4.68 -1.362453818e+00 4.70 -1.351807692e+00 4.72 -1.341168128e+00 4.74 -1.330533666e+00 4.76 -1.319902972e+00 4.78 -1.309274845e+00 4.80 -1.298648228e+00 4.82 -1.288022219e+00 4.84 -1.277396083e+00 4.86 -1.266769253e+00 4.88 -1.256141348e+00 4.90 -1.245512171e+00 4.92 -1.232099263e+00 4.94 -1.180171266e+00 4.96 -9.946525816e-01 4.98 -5.493157385e-01 5.00 -3.386097584e-22 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00