# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Nb # implementation = 2022--Fereidonnejad-R--Al-Nb--LAMMPS--ipr1 # composition = Al2Nb # 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 2022-10-04 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 nan 0.86 nan 0.88 nan 0.90 1.433881468e+02 0.92 1.361360699e+02 0.94 1.292164098e+02 0.96 1.226144420e+02 0.98 1.163160906e+02 1.00 1.103079000e+02 1.02 1.045770068e+02 1.04 9.911111391e+01 1.06 9.389846514e+01 1.08 8.892782157e+01 1.10 8.418843842e+01 1.12 7.967004329e+01 1.14 7.536281523e+01 1.16 7.125736479e+01 1.18 6.734471495e+01 1.20 6.361628292e+01 1.22 6.006386273e+01 1.24 5.667960860e+01 1.26 5.345601907e+01 1.28 5.038592186e+01 1.30 4.746245926e+01 1.32 4.467907442e+01 1.34 4.202949801e+01 1.36 3.950773562e+01 1.38 3.710805565e+01 1.40 3.482497779e+01 1.42 3.265326195e+01 1.44 3.058789776e+01 1.46 2.862409445e+01 1.48 2.675727121e+01 1.50 2.498304805e+01 1.52 2.329723694e+01 1.54 2.169583341e+01 1.56 2.017500855e+01 1.58 1.873110130e+01 1.60 1.736061111e+01 1.62 1.606019093e+01 1.64 1.482664049e+01 1.66 1.365689990e+01 1.68 1.254804354e+01 1.70 1.149727413e+01 1.72 1.050191721e+01 1.74 9.559415742e+00 1.76 8.667324991e+00 1.78 7.823307641e+00 1.80 7.025129103e+00 1.82 6.270653053e+00 1.84 5.557837142e+00 1.86 4.884728913e+00 1.88 4.249461885e+00 1.90 3.650251812e+00 1.92 3.085393107e+00 1.94 2.553255423e+00 1.96 2.052280379e+00 1.98 1.580978435e+00 2.00 1.137925896e+00 2.02 7.217620555e-01 2.04 3.311864569e-01 2.06 -3.504372273e-02 2.08 -3.781161768e-01 2.10 -6.991658618e-01 2.12 -9.992772881e-01 2.14 -1.279486709e+00 2.16 -1.540784217e+00 2.18 -1.784115746e+00 2.20 -2.010384990e+00 2.22 -2.220455233e+00 2.24 -2.415151108e+00 2.26 -2.595260270e+00 2.28 -2.761535003e+00 2.30 -2.914693754e+00 2.32 -3.055422604e+00 2.34 -3.184376670e+00 2.36 -3.302181451e+00 2.38 -3.409434112e+00 2.40 -3.506704715e+00 2.42 -3.594537395e+00 2.44 -3.673451487e+00 2.46 -3.743942834e+00 2.48 -3.806500334e+00 2.50 -3.861590413e+00 2.52 -3.909560271e+00 2.54 -3.950872595e+00 2.56 -3.985918936e+00 2.58 -4.015072667e+00 2.60 -4.038689771e+00 2.62 -4.057109598e+00 2.64 -4.070655583e+00 2.66 -4.079635938e+00 2.68 -4.084344310e+00 2.70 -4.085060411e+00 2.72 -4.082050624e+00 2.74 -4.075568572e+00 2.76 -4.065855674e+00 2.78 -4.053141666e+00 2.80 -4.037645104e+00 2.82 -4.019573842e+00 2.84 -3.999125485e+00 2.86 -3.976487828e+00 2.88 -3.951839264e+00 2.90 -3.925349179e+00 2.92 -3.897178324e+00 2.94 -3.867479166e+00 2.96 -3.836396225e+00 2.98 -3.804066382e+00 3.00 -3.770619178e+00 3.02 -3.736178848e+00 3.04 -3.700882900e+00 3.06 -3.664848751e+00 3.08 -3.628090177e+00 3.10 -3.590759864e+00 3.12 -3.552949489e+00 3.14 -3.514743730e+00 3.16 -3.476221548e+00 3.18 -3.437456296e+00 3.20 -3.398515804e+00 3.22 -3.359462443e+00 3.24 -3.320353176e+00 3.26 -3.281239587e+00 3.28 -3.242167895e+00 3.30 -3.203178969e+00 3.32 -3.164308333e+00 3.34 -3.125586177e+00 3.36 -3.087037384e+00 3.38 -3.048681583e+00 3.40 -3.010533231e+00 3.42 -2.972601749e+00 3.44 -2.934891712e+00 3.46 -2.897403108e+00 3.48 -2.860131679e+00 3.50 -2.823069336e+00 3.52 -2.786204673e+00 3.54 -2.749523545e+00 3.56 -2.713009736e+00 3.58 -2.676645673e+00 3.60 -2.640413184e+00 3.62 -2.604294271e+00 3.64 -2.568271861e+00 3.66 -2.532330527e+00 3.68 -2.496457121e+00 3.70 -2.460641319e+00 3.72 -2.424876038e+00 3.74 -2.389157720e+00 3.76 -2.353486467e+00 3.78 -2.317866040e+00 3.80 -2.282303709e+00 3.82 -2.246809997e+00 3.84 -2.211398307e+00 3.86 -2.176084493e+00 3.88 -2.140886361e+00 3.90 -2.105823167e+00 3.92 -2.070915110e+00 3.94 -2.036182845e+00 3.96 -2.001647053e+00 3.98 -1.967328051e+00 4.00 -1.933245479e+00 4.02 -1.899418050e+00 4.04 -1.865863360e+00 4.06 -1.832597771e+00 4.08 -1.799636342e+00 4.10 -1.766992808e+00 4.12 -1.734679598e+00 4.14 -1.702707882e+00 4.16 -1.671087630e+00 4.18 -1.639827695e+00 4.20 -1.608935887e+00 4.22 -1.578419060e+00 4.24 -1.548283187e+00 4.26 -1.518096105e+00 4.28 -1.478504812e+00 4.30 -1.396317906e+00 4.32 -1.224238377e+00 4.34 -1.140972865e+00 4.36 -1.115075852e+00 4.38 -1.089665574e+00 4.40 -1.064737458e+00 4.42 -1.040286724e+00 4.44 -1.016308404e+00 4.46 -9.927973621e-01 4.48 -9.697483035e-01 4.50 -9.471557957e-01 4.52 -9.250142800e-01 4.54 -9.033180853e-01 4.56 -8.820614414e-01 4.58 -8.612384903e-01 4.60 -8.408432985e-01 4.62 -8.208698671e-01 4.64 -8.013121423e-01 4.66 -7.821640251e-01 4.68 -7.634193801e-01 4.70 -7.450720440e-01 4.72 -7.271158341e-01 4.74 -7.095445552e-01 4.76 -6.923520071e-01 4.78 -6.755319914e-01 4.80 -6.590783170e-01 4.82 -6.429848069e-01 4.84 -6.272453029e-01 4.86 -6.118536711e-01 4.88 -5.968038065e-01 4.90 -5.820896374e-01 4.92 -5.664672881e-01 4.94 -5.343419279e-01 4.96 -4.451670950e-01 4.98 -2.450491635e-01 5.00 -2.104455528e-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