# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TiZr2 # 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 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 1.435982486e+02 0.92 1.376405372e+02 0.94 1.318921311e+02 0.96 1.263464108e+02 0.98 1.209969503e+02 1.00 1.158375120e+02 1.02 1.108620414e+02 1.04 1.060646619e+02 1.06 1.014396696e+02 1.08 9.698152894e+01 1.10 9.268486765e+01 1.12 8.854447239e+01 1.14 8.455528422e+01 1.16 8.071239439e+01 1.18 7.701104007e+01 1.20 7.344660037e+01 1.22 7.001459232e+01 1.24 6.671066708e+01 1.26 6.353060617e+01 1.28 6.047031785e+01 1.30 5.752583358e+01 1.32 5.469330458e+01 1.34 5.196899849e+01 1.36 4.934929608e+01 1.38 4.683068814e+01 1.40 4.440977231e+01 1.42 4.208325018e+01 1.44 3.984792427e+01 1.46 3.770069526e+01 1.48 3.563855916e+01 1.50 3.365860467e+01 1.52 3.175801052e+01 1.54 2.993404291e+01 1.56 2.818405306e+01 1.58 2.650547477e+01 1.60 2.489582205e+01 1.62 2.335268685e+01 1.64 2.187373681e+01 1.66 2.045671308e+01 1.68 1.909942825e+01 1.70 1.779976423e+01 1.72 1.655567028e+01 1.74 1.536516104e+01 1.76 1.422631468e+01 1.78 1.313727096e+01 1.80 1.209622953e+01 1.82 1.110144810e+01 1.84 1.015124080e+01 1.86 9.243976457e+00 1.88 8.378077047e+00 1.90 7.552016077e+00 1.92 6.764317077e+00 1.94 6.013552110e+00 1.96 5.298340331e+00 1.98 4.617346572e+00 2.00 3.969279980e+00 2.02 3.352892683e+00 2.04 2.766978499e+00 2.06 2.210371672e+00 2.08 1.681945654e+00 2.10 1.180611906e+00 2.12 7.053187502e-01 2.14 2.550502358e-01 2.16 -1.711749495e-01 2.18 -5.743045459e-01 2.20 -9.552537552e-01 2.22 -1.314906246e+00 2.24 -1.654115131e+00 2.26 -1.973703914e+00 2.28 -2.274467416e+00 2.30 -2.557172670e+00 2.32 -2.822559792e+00 2.34 -3.071342828e+00 2.36 -3.304210574e+00 2.38 -3.521827378e+00 2.40 -3.724833913e+00 2.42 -3.913847933e+00 2.44 -4.089465000e+00 2.46 -4.252259201e+00 2.48 -4.402783831e+00 2.50 -4.541572068e+00 2.52 -4.669137622e+00 2.54 -4.785975364e+00 2.56 -4.892561943e+00 2.58 -4.989356376e+00 2.60 -5.076800629e+00 2.62 -5.155320175e+00 2.64 -5.225324538e+00 2.66 -5.287207823e+00 2.68 -5.341349222e+00 2.70 -5.388113518e+00 2.72 -5.427851559e+00 2.74 -5.460900732e+00 2.76 -5.487585412e+00 2.78 -5.508217402e+00 2.80 -5.523096361e+00 2.82 -5.532510216e+00 2.84 -5.536735564e+00 2.86 -5.536038058e+00 2.88 -5.530672789e+00 2.90 -5.520884647e+00 2.92 -5.506908677e+00 2.94 -5.488970422e+00 2.96 -5.467286257e+00 2.98 -5.442064172e+00 3.00 -5.413518343e+00 3.02 -5.382127686e+00 3.04 -5.351326784e+00 3.06 -5.322529221e+00 3.08 -5.282849636e+00 3.10 -5.240666023e+00 3.12 -5.196316920e+00 3.14 -5.149963116e+00 3.16 -5.101756704e+00 3.18 -5.051841504e+00 3.20 -5.000353473e+00 3.22 -4.947421091e+00 3.24 -4.893165740e+00 3.26 -4.837702058e+00 3.28 -4.781138277e+00 3.30 -4.723576556e+00 3.32 -4.665113286e+00 3.34 -4.605839393e+00 3.36 -4.545840623e+00 3.38 -4.485197813e+00 3.40 -4.423987154e+00 3.42 -4.362280441e+00 3.44 -4.300145313e+00 3.46 -4.237645479e+00 3.48 -4.174840942e+00 3.50 -4.111788207e+00 3.52 -4.048540480e+00 3.54 -3.985147864e+00 3.56 -3.921657542e+00 3.58 -3.858113954e+00 3.60 -3.794558966e+00 3.62 -3.731032034e+00 3.64 -3.667570356e+00 3.66 -3.604209022e+00 3.68 -3.540981160e+00 3.70 -3.477918068e+00 3.72 -3.415049344e+00 3.74 -3.352403015e+00 3.76 -3.290005653e+00 3.78 -3.227882489e+00 3.80 -3.166057522e+00 3.82 -3.104553621e+00 3.84 -3.043392625e+00 3.86 -2.982595435e+00 3.88 -2.922182100e+00 3.90 -2.862171903e+00 3.92 -2.802583436e+00 3.94 -2.743434673e+00 3.96 -2.684743040e+00 3.98 -2.626525475e+00 4.00 -2.568798485e+00 4.02 -2.511578198e+00 4.04 -2.454880413e+00 4.06 -2.398720635e+00 4.08 -2.343114114e+00 4.10 -2.288075877e+00 4.12 -2.233620748e+00 4.14 -2.179763367e+00 4.16 -2.126518208e+00 4.18 -2.073899578e+00 4.20 -2.021921626e+00 4.22 -1.970598332e+00 4.24 -1.919943500e+00 4.26 -1.867520942e+00 4.28 -1.762869680e+00 4.30 -1.469158368e+00 4.32 -1.178821010e+00 4.34 -1.139928433e+00 4.36 -1.121382535e+00 4.38 -1.103083817e+00 4.40 -1.085029412e+00 4.42 -1.067216515e+00 4.44 -1.049642367e+00 4.46 -1.032304246e+00 4.48 -1.015199464e+00 4.50 -9.983253549e-01 4.52 -9.816792717e-01 4.54 -9.652585841e-01 4.56 -9.490606747e-01 4.58 -9.330829379e-01 4.60 -9.173227793e-01 4.62 -9.017776153e-01 4.64 -8.864448739e-01 4.66 -8.713219955e-01 4.68 -8.564064341e-01 4.70 -8.416956590e-01 4.72 -8.271871563e-01 4.74 -8.128784307e-01 4.76 -7.987670076e-01 4.78 -7.848504347e-01 4.80 -7.711262840e-01 4.82 -7.575921539e-01 4.84 -7.442456709e-01 4.86 -7.310844912e-01 4.88 -7.181063029e-01 4.90 -7.053088272e-01 4.92 -6.910946120e-01 4.94 -6.552774075e-01 4.96 -5.456480309e-01 4.98 -2.967254532e-01 5.00 -4.333560897e-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