# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = PdTa2 # 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 2024-04-11 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 4.867768134e+02 1.16 4.505367691e+02 1.18 4.171321489e+02 1.20 3.863134162e+02 1.22 3.578532290e+02 1.24 3.315496332e+02 1.26 3.072263404e+02 1.28 2.847293748e+02 1.30 2.639207226e+02 1.32 2.446714685e+02 1.34 2.268573409e+02 1.36 2.103579942e+02 1.38 1.950591604e+02 1.40 1.808555511e+02 1.42 1.676527432e+02 1.44 1.553675191e+02 1.46 1.439270450e+02 1.48 1.332674893e+02 1.50 1.233324895e+02 1.52 1.140716199e+02 1.54 1.054388994e+02 1.56 9.739147459e+01 1.58 8.988873304e+01 1.60 8.289200541e+01 1.62 7.636474625e+01 1.64 7.027288451e+01 1.66 6.458505390e+01 1.68 5.927256273e+01 1.70 5.430910971e+01 1.72 4.967034945e+01 1.74 4.533882208e+01 1.76 4.130138266e+01 1.78 3.753665325e+01 1.80 3.402447559e+01 1.82 3.074618419e+01 1.84 2.769653578e+01 1.86 2.486739091e+01 1.88 2.224319376e+01 1.90 1.980997367e+01 1.92 1.755527700e+01 1.94 1.546807100e+01 1.96 1.353856900e+01 1.98 1.175794559e+01 2.00 1.011796965e+01 2.02 8.610643609e+00 2.04 7.227951883e+00 2.06 5.961776965e+00 2.08 4.803971685e+00 2.10 3.746525126e+00 2.12 2.781749037e+00 2.14 1.902431047e+00 2.16 1.101928654e+00 2.18 3.741997383e-01 2.20 -2.862224240e-01 2.22 -8.842966157e-01 2.24 -1.424569319e+00 2.26 -1.911283880e+00 2.28 -2.348487662e+00 2.30 -2.740120597e+00 2.32 -3.090069180e+00 2.34 -3.402174613e+00 2.36 -3.680193480e+00 2.38 -3.927691200e+00 2.40 -4.147655708e+00 2.42 -4.343455294e+00 2.44 -4.518204365e+00 2.46 -4.674509768e+00 2.48 -4.814518554e+00 2.50 -4.939985429e+00 2.52 -5.052214753e+00 2.54 -5.151606570e+00 2.56 -5.238398719e+00 2.58 -5.312937983e+00 2.60 -5.375630643e+00 2.62 -5.426912708e+00 2.64 -5.467234036e+00 2.66 -5.497049868e+00 2.68 -5.516815052e+00 2.70 -5.526978559e+00 2.72 -5.527977746e+00 2.74 -5.520232886e+00 2.76 -5.504142922e+00 2.78 -5.480083287e+00 2.80 -5.448406389e+00 2.82 -5.409444847e+00 2.84 -5.363517023e+00 2.86 -5.310933790e+00 2.88 -5.252009737e+00 2.90 -5.187363306e+00 2.92 -5.117360813e+00 2.94 -5.042156195e+00 2.96 -4.961926210e+00 2.98 -4.876859392e+00 3.00 -4.787145147e+00 3.02 -4.692965061e+00 3.04 -4.594487965e+00 3.06 -4.491869707e+00 3.08 -4.385268975e+00 3.10 -4.274875502e+00 3.12 -4.160887323e+00 3.14 -4.043520606e+00 3.16 -3.923027868e+00 3.18 -3.799716312e+00 3.20 -3.673964515e+00 3.22 -3.546235357e+00 3.24 -3.417082843e+00 3.26 -3.287150657e+00 3.28 -3.157160884e+00 3.30 -3.027892479e+00 3.32 -2.900150555e+00 3.34 -2.774729148e+00 3.36 -2.652371412e+00 3.38 -2.533731848e+00 3.40 -2.419344989e+00 3.42 -2.309603911e+00 3.44 -2.204750340e+00 3.46 -2.104876392e+00 3.48 -2.009936383e+00 3.50 -1.919766200e+00 3.52 -1.834107266e+00 3.54 -1.752632317e+00 3.56 -1.674970716e+00 3.58 -1.600731727e+00 3.60 -1.529524849e+00 3.62 -1.460976881e+00 3.64 -1.394745739e+00 3.66 -1.330531263e+00 3.68 -1.268083276e+00 3.70 -1.207207101e+00 3.72 -1.147766613e+00 3.74 -1.089684816e+00 3.76 -1.032941851e+00 3.78 -9.775703855e-01 3.80 -9.236484260e-01 3.82 -8.712898286e-01 3.84 -8.206329923e-01 3.86 -7.718284870e-01 3.88 -7.250265257e-01 3.90 -6.803652573e-01 3.92 -6.379607753e-01 3.94 -5.978995314e-01 3.96 -5.602335489e-01 3.98 -5.249785016e-01 4.00 -4.921144227e-01 4.02 -4.615885794e-01 4.04 -4.333199160e-01 4.06 -4.072044356e-01 4.08 -3.831209351e-01 4.10 -3.609366137e-01 4.12 -3.405122035e-01 4.14 -3.217063909e-01 4.16 -3.043794361e-01 4.18 -2.883959645e-01 4.20 -2.736269849e-01 4.22 -2.599512246e-01 4.24 -2.472558913e-01 4.26 -2.354369770e-01 4.28 -2.243992128e-01 4.30 -2.140557748e-01 4.32 -2.043278107e-01 4.34 -1.951438811e-01 4.36 -1.864393594e-01 4.38 -1.781558313e-01 4.40 -1.702405028e-01 4.42 -1.626456829e-01 4.44 -1.553283205e-01 4.46 -1.482495798e-01 4.48 -1.413749355e-01 4.50 -1.346737767e-01 4.52 -1.281193536e-01 4.54 -1.216888662e-01 4.56 -1.153636330e-01 4.58 -1.091293226e-01 4.60 -1.029762169e-01 4.62 -9.689946630e-02 4.64 -9.089928604e-02 4.66 -8.498103410e-02 4.68 -7.915511279e-02 4.70 -7.343664076e-02 4.72 -6.784486065e-02 4.74 -6.240226768e-02 4.76 -5.713348349e-02 4.78 -5.206394693e-02 4.80 -4.721849937e-02 4.82 -4.261998550e-02 4.84 -3.828799646e-02 4.86 -3.423784022e-02 4.88 -3.047983926e-02 4.90 -2.701899661e-02 4.92 -2.385502126e-02 4.94 -2.098225763e-02 4.96 -1.839110413e-02 4.98 -1.606871700e-02 5.00 -1.399936693e-02 5.02 -1.216532943e-02 5.04 -1.054771220e-02 5.06 -9.127178560e-03 5.08 -7.884545110e-03 5.10 -6.801247733e-03 5.12 -5.859681782e-03 5.14 -5.043429930e-03 5.16 -4.337395100e-03 5.18 -3.727857081e-03 5.20 -3.202470720e-03 5.22 -2.750221682e-03 5.24 -2.361353330e-03 5.26 -2.027275695e-03 5.28 -1.740465050e-03 5.30 -1.494360435e-03 5.32 -1.283261661e-03 5.34 -1.102231854e-03 5.36 -9.470064467e-04 5.38 -8.139096846e-04 5.40 -6.997790654e-04 5.42 -6.018977183e-04 5.44 -5.179344210e-04 5.46 -4.458907792e-04 5.48 -3.840549915e-04 5.50 -3.309615767e-04 5.52 -2.853564385e-04 5.54 -2.461666623e-04 5.56 -2.124744754e-04 5.58 -1.834948481e-04 5.60 -1.585562644e-04 5.62 -1.370842371e-04 5.64 -1.185871944e-04 5.66 -1.026444089e-04 5.68 -8.889567996e-05 5.70 -7.703252098e-05 5.72 -6.679063524e-05 5.74 -5.794349288e-05 5.76 -5.029684941e-05 5.78 -4.368406778e-05 5.80 -3.796212613e-05 5.82 -3.300821026e-05 5.84 -2.871680482e-05 5.86 -2.499720944e-05 5.88 -2.177141731e-05 5.90 -1.897230269e-05 5.92 -1.654207165e-05 5.94 -1.443093752e-05 5.96 -1.259598785e-05 5.98 -1.100021470e-05 6.00 -9.611684565e-06