# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2005--Lee-B-J-Wirth-B-D-Shim-J-H-et-al--Fe-Cu # implementation = 2005--Lee-B-J--Fe-Cu--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 2022-05-24 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 5.395566161e+02 0.80 5.031878344e+02 0.82 4.691358114e+02 0.84 4.372583907e+02 0.86 4.074218906e+02 0.88 3.795006105e+02 0.90 3.533763642e+02 0.92 3.289380417e+02 0.94 3.060811945e+02 0.96 2.847076466e+02 0.98 2.647251264e+02 1.00 2.460469207e+02 1.02 2.285915481e+02 1.04 2.122824515e+02 1.06 1.970477085e+02 1.08 1.828197585e+02 1.10 1.695351447e+02 1.12 1.571342724e+02 1.14 1.455611803e+02 1.16 1.347633254e+02 1.18 1.246913800e+02 1.20 1.152990412e+02 1.22 1.065428506e+02 1.24 9.838202504e+01 1.26 9.077829679e+01 1.28 8.369576349e+01 1.30 7.710074638e+01 1.32 7.096165707e+01 1.34 6.524887195e+01 1.36 5.993461403e+01 1.38 5.499284158e+01 1.40 5.039914346e+01 1.42 4.613064041e+01 1.44 4.216589229e+01 1.46 3.848481064e+01 1.48 3.506857653e+01 1.50 3.189956315e+01 1.52 2.896126302e+01 1.54 2.623821950e+01 1.56 2.371596237e+01 1.58 2.138094723e+01 1.60 1.922049847e+01 1.62 1.722275573e+01 1.64 1.537662343e+01 1.66 1.367172343e+01 1.68 1.209835045e+01 1.70 1.064743022e+01 1.72 9.310480072e+00 1.74 8.079572018e+00 1.76 6.947297947e+00 1.78 5.906736975e+00 1.80 4.951424784e+00 1.82 4.075324790e+00 1.84 3.272801096e+00 1.86 2.538593065e+00 1.88 1.867791469e+00 1.90 1.255816088e+00 1.92 6.983946760e-01 1.94 1.915432366e-01 1.96 -2.684567647e-01 1.98 -6.853658646e-01 2.00 -1.062727353e+00 2.02 -1.401952191e+00 2.04 -1.706813460e+00 2.06 -1.979916772e+00 2.08 -2.223687386e+00 2.10 -2.440382018e+00 2.12 -2.632099921e+00 2.14 -2.800793265e+00 2.16 -2.948276861e+00 2.18 -3.076237276e+00 2.20 -3.186241364e+00 2.22 -3.279744262e+00 2.24 -3.358096874e+00 2.26 -3.422552877e+00 2.28 -3.474275280e+00 2.30 -3.514342568e+00 2.32 -3.543754438e+00 2.34 -3.563437182e+00 2.36 -3.574248710e+00 2.38 -3.576983251e+00 2.40 -3.572364205e+00 2.42 -3.560521844e+00 2.44 -3.540670948e+00 2.46 -3.516999271e+00 2.48 -3.489401788e+00 2.50 -3.457383092e+00 2.52 -3.421399830e+00 2.54 -3.381873094e+00 2.56 -3.339190972e+00 2.58 -3.293710938e+00 2.60 -3.245762076e+00 2.62 -3.195647161e+00 2.64 -3.143644602e+00 2.66 -3.090010251e+00 2.68 -3.034979094e+00 2.70 -2.978766828e+00 2.72 -2.921571328e+00 2.74 -2.863574023e+00 2.76 -2.804941169e+00 2.78 -2.745825040e+00 2.80 -2.686365039e+00 2.82 -2.626688728e+00 2.84 -2.566912790e+00 2.86 -2.507143917e+00 2.88 -2.447479645e+00 2.90 -2.388009117e+00 2.92 -2.328813801e+00 2.94 -2.269968146e+00 2.96 -2.211540191e+00 2.98 -2.153592128e+00 3.00 -2.096180813e+00 3.02 -2.039358242e+00 3.04 -1.983171978e+00 3.06 -1.927665547e+00 3.08 -1.872878782e+00 3.10 -1.818848146e+00 3.12 -1.765607013e+00 3.14 -1.713185913e+00 3.16 -1.661612747e+00 3.18 -1.610912977e+00 3.20 -1.561109777e+00 3.22 -1.512224165e+00 3.24 -1.464275103e+00 3.26 -1.417279578e+00 3.28 -1.371252656e+00 3.30 -1.326207522e+00 3.32 -1.282155496e+00 3.34 -1.239106039e+00 3.36 -1.197066749e+00 3.38 -1.156042738e+00 3.40 -1.112243023e+00 3.42 -1.031602972e+00 3.44 -8.611769414e-01 3.46 -6.767740366e-01 3.48 -6.466363487e-01 3.50 -6.254180023e-01 3.52 -6.047492612e-01 3.54 -5.846081378e-01 3.56 -5.649732680e-01 3.58 -5.458239989e-01 3.60 -5.271404643e-01 3.62 -5.089036511e-01 3.64 -4.910954547e-01 3.66 -4.736987254e-01 3.68 -4.566973074e-01 3.70 -4.400760698e-01 3.72 -4.238209311e-01 3.74 -4.079188787e-01 3.76 -3.923579829e-01 3.78 -3.771274078e-01 3.80 -3.622174176e-01 3.82 -3.476193810e-01 3.84 -3.333257728e-01 3.86 -3.193301731e-01 3.88 -3.056272639e-01 3.90 -2.922128239e-01 3.92 -2.784035063e-01 3.94 -2.559456246e-01 3.96 -2.052525745e-01 3.98 -1.062205848e-01 4.00 -5.699779547e-23 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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