# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Ostovari-Moghaddam-A-Fereidonnejad-R-Moaddeli-M-et-al--Zr-Ni # implementation = 2025--Ostovari-Moghaddam-A--Zr-Ni--LAMMPS--ipr1 # composition = Ni2Zr # 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 2.935073581e+02 0.92 2.767361778e+02 0.94 2.608722948e+02 0.96 2.458674197e+02 0.98 2.316758305e+02 1.00 2.182542356e+02 1.02 2.055616441e+02 1.04 1.935592425e+02 1.06 1.822102785e+02 1.08 1.714799511e+02 1.10 1.613353063e+02 1.12 1.517451387e+02 1.14 1.426798982e+02 1.16 1.341116019e+02 1.18 1.260137505e+02 1.20 1.183612495e+02 1.22 1.111303341e+02 1.24 1.042984988e+02 1.26 9.784443048e+01 1.28 9.174794476e+01 1.30 8.598992623e+01 1.32 8.055227167e+01 1.34 7.541783629e+01 1.36 7.057038295e+01 1.38 6.599453398e+01 1.40 6.167572562e+01 1.42 5.760016498e+01 1.44 5.375478909e+01 1.46 5.012722638e+01 1.48 4.670576001e+01 1.50 4.347929326e+01 1.52 4.043731676e+01 1.54 3.756987743e+01 1.56 3.486754905e+01 1.58 3.232140451e+01 1.60 2.992298937e+01 1.62 2.766429695e+01 1.64 2.553774472e+01 1.66 2.353615187e+01 1.68 2.165271819e+01 1.70 1.988100393e+01 1.72 1.821491086e+01 1.74 1.664866423e+01 1.76 1.517679575e+01 1.78 1.379412745e+01 1.80 1.249575637e+01 1.82 1.127704008e+01 1.84 1.013358299e+01 1.86 9.061223325e+00 1.88 8.056020834e+00 1.90 7.114245129e+00 1.92 6.232364644e+00 1.94 5.407036161e+00 1.96 4.635094917e+00 1.98 3.913545201e+00 2.00 3.239551459e+00 2.02 2.610429877e+00 2.04 2.023640387e+00 2.06 1.476779102e+00 2.08 9.675711598e-01 2.10 4.938639180e-01 2.12 5.362052780e-02 2.14 -3.550861620e-01 2.16 -7.340793894e-01 2.18 -1.085083944e+00 2.20 -1.409731357e+00 2.22 -1.709564825e+00 2.24 -1.986043850e+00 2.26 -2.240548668e+00 2.28 -2.474384426e+00 2.30 -2.688785144e+00 2.32 -2.884917473e+00 2.34 -3.063884253e+00 2.36 -3.226727886e+00 2.38 -3.374433536e+00 2.40 -3.507932150e+00 2.42 -3.628103339e+00 2.44 -3.735778091e+00 2.46 -3.831741353e+00 2.48 -3.916734473e+00 2.50 -3.991457519e+00 2.52 -4.056571461e+00 2.54 -4.112700269e+00 2.56 -4.160432876e+00 2.58 -4.200325039e+00 2.60 -4.232901120e+00 2.62 -4.258655757e+00 2.64 -4.278055455e+00 2.66 -4.291540093e+00 2.68 -4.299524352e+00 2.70 -4.302399067e+00 2.72 -4.300532508e+00 2.74 -4.294271598e+00 2.76 -4.283943061e+00 2.78 -4.269854515e+00 2.80 -4.252295501e+00 2.82 -4.231538471e+00 2.84 -4.207839705e+00 2.86 -4.181440200e+00 2.88 -4.152566496e+00 2.90 -4.121431467e+00 2.92 -4.088235072e+00 2.94 -4.053165058e+00 2.96 -4.016397633e+00 2.98 -3.978098103e+00 3.00 -3.938421472e+00 3.02 -3.897513011e+00 3.04 -3.855508801e+00 3.06 -3.812536244e+00 3.08 -3.768714544e+00 3.10 -3.724155168e+00 3.12 -3.678962283e+00 3.14 -3.633233160e+00 3.16 -3.587058571e+00 3.18 -3.540523152e+00 3.20 -3.493705755e+00 3.22 -3.446679777e+00 3.24 -3.399513473e+00 3.26 -3.352270251e+00 3.28 -3.305008952e+00 3.30 -3.257784118e+00 3.32 -3.210646238e+00 3.34 -3.163641988e+00 3.36 -3.116814454e+00 3.38 -3.070203345e+00 3.40 -3.023845194e+00 3.42 -2.977773547e+00 3.44 -2.932019143e+00 3.46 -2.886610082e+00 3.48 -2.841571988e+00 3.50 -2.796928159e+00 3.52 -2.752699710e+00 3.54 -2.708905709e+00 3.56 -2.665563306e+00 3.58 -2.622687850e+00 3.60 -2.580293010e+00 3.62 -2.538390873e+00 3.64 -2.496992055e+00 3.66 -2.456105793e+00 3.68 -2.415740033e+00 3.70 -2.375901522e+00 3.72 -2.336595882e+00 3.74 -2.297827691e+00 3.76 -2.259600552e+00 3.78 -2.221917162e+00 3.80 -2.184779375e+00 3.82 -2.148188262e+00 3.84 -2.112144170e+00 3.86 -2.076646770e+00 3.88 -2.041695114e+00 3.90 -2.007287676e+00 3.92 -1.973422401e+00 3.94 -1.940096744e+00 3.96 -1.907307712e+00 3.98 -1.875051897e+00 4.00 -1.843325515e+00 4.02 -1.812124436e+00 4.04 -1.781444215e+00 4.06 -1.751280123e+00 4.08 -1.721627169e+00 4.10 -1.692480131e+00 4.12 -1.663833577e+00 4.14 -1.635681885e+00 4.16 -1.608019269e+00 4.18 -1.580839794e+00 4.20 -1.554137395e+00 4.22 -1.527905896e+00 4.24 -1.502139025e+00 4.26 -1.477121043e+00 4.28 -1.458794456e+00 4.30 -1.463328976e+00 4.32 -1.493743564e+00 4.34 -1.485251740e+00 4.36 -1.461347642e+00 4.38 -1.437842853e+00 4.40 -1.414731883e+00 4.42 -1.392009217e+00 4.44 -1.369669318e+00 4.46 -1.347706642e+00 4.48 -1.326115638e+00 4.50 -1.304890761e+00 4.52 -1.284026474e+00 4.54 -1.263517255e+00 4.56 -1.243357602e+00 4.58 -1.223542039e+00 4.60 -1.204065121e+00 4.62 -1.184921435e+00 4.64 -1.166105606e+00 4.66 -1.147612300e+00 4.68 -1.129436229e+00 4.70 -1.111572149e+00 4.72 -1.094014867e+00 4.74 -1.076759244e+00 4.76 -1.059800190e+00 4.78 -1.043132676e+00 4.80 -1.026751728e+00 4.82 -1.010652429e+00 4.84 -9.948299257e-01 4.86 -9.792794242e-01 4.88 -9.639961929e-01 4.90 -9.489755633e-01 4.92 -9.327978967e-01 4.94 -8.971099969e-01 4.96 -7.864904335e-01 4.98 -4.837339789e-01 5.00 -5.360841283e-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