# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Co-Al # implementation = 2025--Sharifi-H--Fe-Co-Al--LAMMPS--ipr1 # composition = Al2Co # 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 3.689996158e+02 0.92 3.347482171e+02 0.94 3.037358788e+02 0.96 2.757102560e+02 0.98 2.504184710e+02 1.00 2.276143801e+02 1.02 2.070633398e+02 1.04 1.885451348e+02 1.06 1.718555579e+02 1.08 1.568070436e+02 1.10 1.432286430e+02 1.12 1.309654888e+02 1.14 1.198779966e+02 1.16 1.098408856e+02 1.18 1.007421034e+02 1.20 9.248171359e+01 1.22 8.497078871e+01 1.24 7.813033984e+01 1.26 7.189030145e+01 1.28 6.618858329e+01 1.30 6.097019216e+01 1.32 5.618643033e+01 1.34 5.179417011e+01 1.36 4.775519764e+01 1.38 4.403561990e+01 1.40 4.060535562e+01 1.42 3.743767193e+01 1.44 3.450877462e+01 1.46 3.179743502e+01 1.48 2.928467613e+01 1.50 2.695351793e+01 1.52 2.478873675e+01 1.54 2.277665381e+01 1.56 2.090495112e+01 1.58 1.916251150e+01 1.60 1.753927921e+01 1.62 1.602613900e+01 1.64 1.461481107e+01 1.66 1.329775953e+01 1.68 1.206811297e+01 1.70 1.091959514e+01 1.72 9.846464563e+00 1.74 8.843461684e+00 1.76 7.905762506e+00 1.78 7.028930670e+00 1.80 6.208879574e+00 1.82 5.441853397e+00 1.84 4.724399521e+00 1.86 4.053342848e+00 1.88 3.425762813e+00 1.90 2.838972774e+00 1.92 2.290501404e+00 1.94 1.778075806e+00 1.96 1.299603912e+00 1.98 8.531505894e-01 2.00 4.369087937e-01 2.02 4.917472413e-02 2.04 -3.116505645e-01 2.06 -6.469977943e-01 2.08 -9.581930832e-01 2.10 -1.246507808e+00 2.12 -1.513160168e+00 2.14 -1.759316455e+00 2.16 -1.986092405e+00 2.18 -2.194554596e+00 2.20 -2.385721896e+00 2.22 -2.560566939e+00 2.24 -2.720017618e+00 2.26 -2.864958592e+00 2.28 -2.996232789e+00 2.30 -3.114642905e+00 2.32 -3.220952895e+00 2.34 -3.315889439e+00 2.36 -3.400143392e+00 2.38 -3.474371206e+00 2.40 -3.539196324e+00 2.42 -3.595210541e+00 2.44 -3.642975335e+00 2.46 -3.682970102e+00 2.48 -3.711866749e+00 2.50 -3.725434207e+00 2.52 -3.745620157e+00 2.54 -3.760160422e+00 2.56 -3.769534081e+00 2.58 -3.774838608e+00 2.60 -3.782347933e+00 2.62 -3.783781553e+00 2.64 -3.776941090e+00 2.66 -3.766948829e+00 2.68 -3.754121576e+00 2.70 -3.738748201e+00 2.72 -3.721091939e+00 2.74 -3.701392512e+00 2.76 -3.679868089e+00 2.78 -3.656717088e+00 2.80 -3.632119842e+00 2.82 -3.606240133e+00 2.84 -3.579226597e+00 2.86 -3.551214033e+00 2.88 -3.522324594e+00 2.90 -3.492668886e+00 2.92 -3.462346985e+00 2.94 -3.431449363e+00 2.96 -3.400057743e+00 2.98 -3.368245886e+00 3.00 -3.336080308e+00 3.02 -3.303408373e+00 3.04 -3.267683088e+00 3.06 -3.228007063e+00 3.08 -3.195262220e+00 3.10 -3.162559675e+00 3.12 -3.129791642e+00 3.14 -3.096988321e+00 3.16 -3.064176684e+00 3.18 -3.031380799e+00 3.20 -2.998622125e+00 3.22 -2.965919779e+00 3.24 -2.933290779e+00 3.26 -2.900750267e+00 3.28 -2.868311710e+00 3.30 -2.835987080e+00 3.32 -2.803787017e+00 3.34 -2.771720983e+00 3.36 -2.739797390e+00 3.38 -2.708023723e+00 3.40 -2.676406653e+00 3.42 -2.644952125e+00 3.44 -2.613665455e+00 3.46 -2.582551401e+00 3.48 -2.551614239e+00 3.50 -2.520857818e+00 3.52 -2.490285621e+00 3.54 -2.459900811e+00 3.56 -2.429706275e+00 3.58 -2.399704660e+00 3.60 -2.369898410e+00 3.62 -2.340289791e+00 3.64 -2.310880918e+00 3.66 -2.281673776e+00 3.68 -2.252670240e+00 3.70 -2.223872089e+00 3.72 -2.195281022e+00 3.74 -2.166898667e+00 3.76 -2.138726589e+00 3.78 -2.110766303e+00 3.80 -2.083019274e+00 3.82 -2.055486925e+00 3.84 -2.028170642e+00 3.86 -2.001071771e+00 3.88 -1.974191625e+00 3.90 -1.947531484e+00 3.92 -1.921092591e+00 3.94 -1.894876160e+00 3.96 -1.868883366e+00 3.98 -1.843115350e+00 4.00 -1.817573215e+00 4.02 -1.792258028e+00 4.04 -1.767170811e+00 4.06 -1.742312547e+00 4.08 -1.717684173e+00 4.10 -1.693286580e+00 4.12 -1.669120610e+00 4.14 -1.645187054e+00 4.16 -1.621486650e+00 4.18 -1.598020084e+00 4.20 -1.574787982e+00 4.22 -1.551790915e+00 4.24 -1.529029392e+00 4.26 -1.505811048e+00 4.28 -1.467992265e+00 4.30 -1.370859851e+00 4.32 -1.066193420e+00 4.34 -9.013890859e-01 4.36 -8.838219385e-01 4.38 -8.665379696e-01 4.40 -8.495340728e-01 4.42 -8.328071327e-01 4.44 -8.163540268e-01 4.46 -8.001716285e-01 4.48 -7.842568083e-01 4.50 -7.686064362e-01 4.52 -7.532173833e-01 4.54 -7.380865235e-01 4.56 -7.232107348e-01 4.58 -7.085869010e-01 4.60 -6.942119128e-01 4.62 -6.800826692e-01 4.64 -6.661960784e-01 4.66 -6.525490591e-01 4.68 -6.391385415e-01 4.70 -6.259614681e-01 4.72 -6.130147946e-01 4.74 -6.002954907e-01 4.76 -5.878005410e-01 4.78 -5.755269457e-01 4.80 -5.634717212e-01 4.82 -5.516319007e-01 4.84 -5.400045350e-01 4.86 -5.285866927e-01 4.88 -5.173754613e-01 4.90 -5.063679471e-01 4.92 -4.948012981e-01 4.94 -4.729614409e-01 4.96 -4.121459430e-01 4.98 -2.523589835e-01 5.00 -3.504785569e-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