# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Al-Fe # implementation = 2025--Sharifi-H--Cu-Al-Fe--LAMMPS--ipr1 # composition = CuFe2 # 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 4.238151731e+02 0.92 3.678934697e+02 0.94 3.184382175e+02 0.96 2.749825334e+02 0.98 2.370079908e+02 1.00 2.039799331e+02 1.02 1.753714275e+02 1.04 1.506788759e+02 1.06 1.294315719e+02 1.08 1.111969332e+02 1.10 9.558267165e+01 1.12 8.223686284e+01 1.14 7.084661991e+01 1.16 6.113587012e+01 1.18 5.286261567e+01 1.20 4.581594449e+01 1.22 3.981297325e+01 1.24 3.469585198e+01 1.26 3.032890283e+01 1.28 2.659594686e+01 1.30 2.339780802e+01 1.32 2.065005606e+01 1.34 1.828104738e+01 1.36 1.623017885e+01 1.38 1.444633634e+01 1.40 1.288653085e+01 1.42 1.151470629e+01 1.44 1.030070706e+01 1.46 9.219383134e+00 1.48 8.249817906e+00 1.50 7.374665278e+00 1.52 6.579583575e+00 1.54 5.852753419e+00 1.56 5.184464469e+00 1.58 4.566766148e+00 1.60 3.993167236e+00 1.62 3.458393882e+00 1.64 2.958185886e+00 1.66 2.489118675e+00 1.68 2.048456265e+00 1.70 1.634028446e+00 1.72 1.244120895e+00 1.74 8.773259583e-01 1.76 5.324306700e-01 1.78 2.083774810e-01 1.80 -9.576661753e-02 1.82 -3.808661725e-01 1.84 -6.477326717e-01 1.86 -8.971357292e-01 1.88 -1.129829706e+00 1.90 -1.346551052e+00 1.92 -1.548016957e+00 1.94 -1.734924660e+00 1.96 -1.907950955e+00 1.98 -2.067751838e+00 2.00 -2.214962308e+00 2.02 -2.350196280e+00 2.04 -2.474046604e+00 2.06 -2.587085173e+00 2.08 -2.689863114e+00 2.10 -2.782911035e+00 2.12 -2.866739338e+00 2.14 -2.941871851e+00 2.16 -3.009118004e+00 2.18 -3.068203194e+00 2.20 -3.119829118e+00 2.22 -3.164489934e+00 2.24 -3.202582414e+00 2.26 -3.234486586e+00 2.28 -3.260566176e+00 2.30 -3.281169071e+00 2.32 -3.296627783e+00 2.34 -3.307259930e+00 2.36 -3.313368705e+00 2.38 -3.315243355e+00 2.40 -3.313159656e+00 2.42 -3.307385237e+00 2.44 -3.298188874e+00 2.46 -3.285826972e+00 2.48 -3.270541218e+00 2.50 -3.252559338e+00 2.52 -3.232095840e+00 2.54 -3.209352697e+00 2.56 -3.184520019e+00 2.58 -3.157776670e+00 2.60 -3.129290874e+00 2.62 -3.099220779e+00 2.64 -3.067714991e+00 2.66 -3.034913093e+00 2.68 -3.000946126e+00 2.70 -2.965937051e+00 2.72 -2.930001187e+00 2.74 -2.893246626e+00 2.76 -2.855774629e+00 2.78 -2.817679996e+00 2.80 -2.779051425e+00 2.82 -2.739971847e+00 2.84 -2.700518742e+00 2.86 -2.660764448e+00 2.88 -2.620776440e+00 2.90 -2.580617608e+00 2.92 -2.540346513e+00 2.94 -2.500017630e+00 2.96 -2.459681580e+00 2.98 -2.419385349e+00 3.00 -2.379172497e+00 3.02 -2.339246037e+00 3.04 -2.301647569e+00 3.06 -2.267089091e+00 3.08 -2.227519173e+00 3.10 -2.188101687e+00 3.12 -2.148967984e+00 3.14 -2.110142797e+00 3.16 -2.071648725e+00 3.18 -2.033506366e+00 3.20 -1.995734431e+00 3.22 -1.958349863e+00 3.24 -1.921367942e+00 3.26 -1.884802389e+00 3.28 -1.848665460e+00 3.30 -1.812968041e+00 3.32 -1.777719730e+00 3.34 -1.742928922e+00 3.36 -1.708602884e+00 3.38 -1.674747828e+00 3.40 -1.641368981e+00 3.42 -1.608470647e+00 3.44 -1.576056272e+00 3.46 -1.544128500e+00 3.48 -1.512689228e+00 3.50 -1.481739657e+00 3.52 -1.451280341e+00 3.54 -1.421311233e+00 3.56 -1.391831729e+00 3.58 -1.362840707e+00 3.60 -1.334336568e+00 3.62 -1.306317267e+00 3.64 -1.278780357e+00 3.66 -1.251723009e+00 3.68 -1.225142052e+00 3.70 -1.199033995e+00 3.72 -1.173395061e+00 3.74 -1.148221202e+00 3.76 -1.123508132e+00 3.78 -1.099251344e+00 3.80 -1.075446135e+00 3.82 -1.052087620e+00 3.84 -1.029170756e+00 3.86 -1.006690354e+00 3.88 -9.846411023e-01 3.90 -9.630175731e-01 3.92 -9.418142435e-01 3.94 -9.210255055e-01 3.96 -9.006456794e-01 3.98 -8.806690251e-01 4.00 -8.610897534e-01 4.02 -8.419020355e-01 4.04 -8.231000129e-01 4.06 -8.046778061e-01 4.08 -7.866295229e-01 4.10 -7.689492656e-01 4.12 -7.516311386e-01 4.14 -7.346692546e-01 4.16 -7.180577408e-01 4.18 -7.017907445e-01 4.20 -6.858624386e-01 4.22 -6.702670256e-01 4.24 -6.549987431e-01 4.26 -6.399438065e-01 4.28 -6.228010525e-01 4.30 -5.928782942e-01 4.32 -5.075972964e-01 4.34 -4.558283713e-01 4.36 -4.452197638e-01 4.38 -4.348304118e-01 4.40 -4.246568972e-01 4.42 -4.146958039e-01 4.44 -4.049437212e-01 4.46 -3.953972460e-01 4.48 -3.860529863e-01 4.50 -3.769075628e-01 4.52 -3.679576119e-01 4.54 -3.591997877e-01 4.56 -3.506307638e-01 4.58 -3.422472357e-01 4.60 -3.340459221e-01 4.62 -3.260235668e-01 4.64 -3.181769403e-01 4.66 -3.105028411e-01 4.68 -3.029980971e-01 4.70 -2.956595665e-01 4.72 -2.884841396e-01 4.74 -2.814687391e-01 4.76 -2.746103215e-01 4.78 -2.679058778e-01 4.80 -2.613524343e-01 4.82 -2.549470533e-01 4.84 -2.486868335e-01 4.86 -2.425689111e-01 4.88 -2.365904597e-01 4.90 -2.307486911e-01 4.92 -2.246614562e-01 4.94 -2.135360910e-01 4.96 -1.838470967e-01 4.98 -1.100691773e-01 5.00 -1.726243572e-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