# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Bonny-G-Bakaev-A-Olsson-P-et-al--Fe-Cr-Ni # implementation = 2017--Bonny-G--Fe-Cr-Ni--LAMMPS--ipr1 # composition = Fe2Ni # 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 2024-01-04 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 1.162178258e+03 0.86 1.060935496e+03 0.88 9.701274478e+02 0.90 8.881229174e+02 0.92 8.138204438e+02 0.94 7.459617185e+02 0.96 6.843036233e+02 0.98 6.282763954e+02 1.00 5.773563257e+02 1.02 5.310354658e+02 1.04 4.889169280e+02 1.06 4.506984685e+02 1.08 4.160794262e+02 1.10 3.847383995e+02 1.12 3.563490269e+02 1.14 3.305828837e+02 1.16 3.071244075e+02 1.18 2.856735537e+02 1.20 2.659558939e+02 1.22 2.477273833e+02 1.24 2.308034841e+02 1.26 2.150183103e+02 1.28 2.002803213e+02 1.30 1.865152365e+02 1.32 1.736637602e+02 1.34 1.616689598e+02 1.36 1.504725582e+02 1.38 1.400062943e+02 1.40 1.301948448e+02 1.42 1.209664993e+02 1.44 1.122754789e+02 1.46 1.040917898e+02 1.48 9.638332692e+01 1.50 8.912007072e+01 1.52 8.227117350e+01 1.54 7.579790574e+01 1.56 6.967678142e+01 1.58 6.388784256e+01 1.60 5.841219194e+01 1.62 5.323332524e+01 1.64 4.833714109e+01 1.66 4.371048602e+01 1.68 3.936756672e+01 1.70 3.531219233e+01 1.72 3.153101005e+01 1.74 2.801133061e+01 1.76 2.473072045e+01 1.78 2.168102587e+01 1.80 1.885830007e+01 1.82 1.625870462e+01 1.84 1.387820189e+01 1.86 1.171180448e+01 1.88 9.752229813e+00 1.90 7.990174563e+00 1.92 6.414670618e+00 1.94 5.012196937e+00 1.96 3.767996085e+00 1.98 2.667658445e+00 2.00 1.697657664e+00 2.02 8.455722758e-01 2.04 1.003790696e-01 2.06 -5.472407075e-01 2.08 -1.106004440e+00 2.10 -1.584296312e+00 2.12 -1.989966323e+00 2.14 -2.330448375e+00 2.16 -2.612901596e+00 2.18 -2.844260046e+00 2.20 -3.031566706e+00 2.22 -3.181696191e+00 2.24 -3.300856506e+00 2.26 -3.394869487e+00 2.28 -3.469141020e+00 2.30 -3.529050140e+00 2.32 -3.579282086e+00 2.34 -3.620875863e+00 2.36 -3.653982898e+00 2.38 -3.678908053e+00 2.40 -3.695966925e+00 2.42 -3.705423233e+00 2.44 -3.707487347e+00 2.46 -3.702293022e+00 2.48 -3.689961974e+00 2.50 -3.670650548e+00 2.52 -3.644554233e+00 2.54 -3.611908560e+00 2.56 -3.573006619e+00 2.58 -3.528272576e+00 2.60 -3.478118591e+00 2.62 -3.422956476e+00 2.64 -3.363408790e+00 2.66 -3.300127434e+00 2.68 -3.233741867e+00 2.70 -3.164843559e+00 2.72 -3.093967885e+00 2.74 -3.021603085e+00 2.76 -2.948231867e+00 2.78 -2.874341233e+00 2.80 -2.800421876e+00 2.82 -2.726967767e+00 2.84 -2.654476167e+00 2.86 -2.583447257e+00 2.88 -2.514296211e+00 2.90 -2.447192863e+00 2.92 -2.382288388e+00 2.94 -2.319741017e+00 2.96 -2.259670173e+00 2.98 -2.201986616e+00 3.00 -2.146535990e+00 3.02 -2.093166678e+00 3.04 -2.041730184e+00 3.06 -1.992081559e+00 3.08 -1.944079887e+00 3.10 -1.897588820e+00 3.12 -1.852477132e+00 3.14 -1.808619041e+00 3.16 -1.765893967e+00 3.18 -1.724186323e+00 3.20 -1.683381432e+00 3.22 -1.643369861e+00 3.24 -1.604127623e+00 3.26 -1.565664323e+00 3.28 -1.527984529e+00 3.30 -1.491089455e+00 3.32 -1.454975380e+00 3.34 -1.419633689e+00 3.36 -1.385050958e+00 3.38 -1.351209058e+00 3.40 -1.318085250e+00 3.42 -1.285652289e+00 3.44 -1.253878514e+00 3.46 -1.222727916e+00 3.48 -1.192160199e+00 3.50 -1.162130807e+00 3.52 -1.132590937e+00 3.54 -1.103487510e+00 3.56 -1.074763118e+00 3.58 -1.046355926e+00 3.60 -1.018206634e+00 3.62 -9.902983874e-01 3.64 -9.626285707e-01 3.66 -9.351933637e-01 3.68 -9.079969080e-01 3.70 -8.810455789e-01 3.72 -8.543465700e-01 3.74 -8.279078474e-01 3.76 -8.017388983e-01 3.78 -7.758483665e-01 3.80 -7.502535251e-01 3.82 -7.249486199e-01 3.84 -6.999803869e-01 3.86 -6.753688515e-01 3.88 -6.509671222e-01 3.90 -6.269652207e-01 3.92 -6.037081768e-01 3.94 -5.809696434e-01 3.96 -5.581466859e-01 3.98 -5.349796454e-01 4.00 -5.121290893e-01 4.02 -4.899882158e-01 4.04 -4.685909988e-01 4.06 -4.481586448e-01 4.08 -4.287372124e-01 4.10 -4.102683773e-01 4.12 -3.926574912e-01 4.14 -3.758022032e-01 4.16 -3.596037494e-01 4.18 -3.439686915e-01 4.20 -3.288072021e-01 4.22 -3.140477478e-01 4.24 -2.996920009e-01 4.26 -2.857435314e-01 4.28 -2.721966606e-01 4.30 -2.590484514e-01 4.32 -2.462914408e-01 4.34 -2.339213889e-01 4.36 -2.219381751e-01 4.38 -2.103182026e-01 4.40 -1.990868092e-01 4.42 -1.881147352e-01 4.44 -1.773109107e-01 4.46 -1.671004811e-01 4.48 -1.577643019e-01 4.50 -1.496311645e-01 4.52 -1.420346132e-01 4.54 -1.340622027e-01 4.56 -1.252485025e-01 4.58 -1.154399396e-01 4.60 -1.046683542e-01 4.62 -9.316586573e-02 4.64 -8.162708169e-02 4.66 -7.056345927e-02 4.68 -6.028368325e-02 4.70 -5.095263262e-02 4.72 -4.263584505e-02 4.74 -3.533252197e-02 4.76 -2.899958515e-02 4.78 -2.356883764e-02 4.80 -1.895889028e-02 4.82 -1.508318351e-02 4.84 -1.185515494e-02 4.86 -9.191371469e-03 4.88 -7.013613142e-03 4.90 -5.253485287e-03 4.92 -3.851132213e-03 4.94 -2.752439650e-03 4.96 -1.908677171e-03 4.98 -1.276128833e-03 5.00 -8.157366653e-04 5.02 -4.927953687e-04 5.04 -2.767149913e-04 5.06 -1.408541469e-04 5.08 -6.241774359e-05 5.10 -2.240867697e-05 5.12 -5.621282457e-06 5.14 -6.645956101e-07 5.16 -4.935520118e-09 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