# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = Cd2Te # 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 1.771124217e+04 0.88 1.542396280e+04 0.90 1.348086431e+04 0.92 1.181707077e+04 0.94 1.038837259e+04 0.96 9.157076785e+03 0.98 8.087682980e+03 1.00 7.153070059e+03 1.02 6.334733853e+03 1.04 5.617952490e+03 1.06 4.989700844e+03 1.08 4.439135399e+03 1.10 3.957471227e+03 1.12 3.536412613e+03 1.14 3.167233117e+03 1.16 2.841075818e+03 1.18 2.550475268e+03 1.20 2.290800062e+03 1.22 2.059681110e+03 1.24 1.855174766e+03 1.26 1.674918898e+03 1.28 1.516076293e+03 1.30 1.375497637e+03 1.32 1.250068605e+03 1.34 1.137199926e+03 1.36 1.035193800e+03 1.38 9.431071987e+02 1.40 8.602431133e+02 1.42 7.858615607e+02 1.44 7.191583395e+02 1.46 6.593034531e+02 1.48 6.054825568e+02 1.50 5.569205690e+02 1.52 5.128798389e+02 1.54 4.726587046e+02 1.56 4.356161047e+02 1.58 4.012085946e+02 1.60 3.690289440e+02 1.62 3.388324528e+02 1.64 3.105069106e+02 1.66 2.839990439e+02 1.68 2.592683539e+02 1.70 2.362741508e+02 1.72 2.149701074e+02 1.74 1.953020862e+02 1.76 1.772080219e+02 1.78 1.606185842e+02 1.80 1.454584845e+02 1.82 1.316484811e+02 1.84 1.191079497e+02 1.86 1.077576561e+02 1.88 9.752191594e+01 1.90 8.832912229e+01 1.92 8.010989682e+01 1.94 7.279339633e+01 1.96 6.630375737e+01 1.98 6.055851013e+01 2.00 5.546925625e+01 2.02 5.094409756e+01 2.04 4.689164640e+01 2.06 4.322660254e+01 2.08 3.987620033e+01 2.10 3.678560781e+01 2.12 3.391939496e+01 2.14 3.125720147e+01 2.16 2.878581996e+01 2.18 2.649329376e+01 2.20 2.436728870e+01 2.22 2.239523782e+01 2.24 2.056467543e+01 2.26 1.886364092e+01 2.28 1.728112769e+01 2.30 1.580750146e+01 2.32 1.443477460e+01 2.34 1.315661257e+01 2.36 1.196800790e+01 2.38 1.086470245e+01 2.40 9.842603619e+00 2.42 8.897443119e+00 2.44 8.024704553e+00 2.46 7.219653868e+00 2.48 6.477377458e+00 2.50 5.792833470e+00 2.52 5.160925960e+00 2.54 4.576606639e+00 2.56 4.035004957e+00 2.58 3.531581868e+00 2.60 3.062293823e+00 2.62 2.623741907e+00 2.64 2.213270396e+00 2.66 1.828975108e+00 2.68 1.469596854e+00 2.70 1.134314254e+00 2.72 8.225039311e-01 2.74 5.335630126e-01 2.76 2.668434852e-01 2.78 2.165850597e-02 2.80 -2.027047226e-01 2.82 -4.069829665e-01 2.84 -5.919378024e-01 2.86 -7.583561249e-01 2.88 -9.070500063e-01 2.90 -1.038855985e+00 2.92 -1.154633320e+00 2.94 -1.255261558e+00 2.96 -1.341637074e+00 2.98 -1.414668560e+00 3.00 -1.475271350e+00 3.02 -1.524360581e+00 3.04 -1.562843108e+00 3.06 -1.591608346e+00 3.08 -1.611517958e+00 3.10 -1.623394781e+00 3.12 -1.628011282e+00 3.14 -1.626078134e+00 3.16 -1.618233670e+00 3.18 -1.605035265e+00 3.20 -1.586953847e+00 3.22 -1.564372950e+00 3.24 -1.537593624e+00 3.26 -1.506846141e+00 3.28 -1.472308631e+00 3.30 -1.434131335e+00 3.32 -1.392463367e+00 3.34 -1.347477160e+00 3.36 -1.299385115e+00 3.38 -1.248444625e+00 3.40 -1.194952000e+00 3.42 -1.139230759e+00 3.44 -1.081621425e+00 3.46 -1.022476128e+00 3.48 -9.621564305e-01 3.50 -9.010319143e-01 3.52 -8.394785918e-01 3.54 -7.778769895e-01 3.56 -7.166098783e-01 3.58 -6.560596270e-01 3.60 -5.966051599e-01 3.62 -5.386185022e-01 3.64 -4.824609056e-01 3.66 -4.284785524e-01 3.68 -3.769978505e-01 3.70 -3.283203437e-01 3.72 -2.827172844e-01 3.74 -2.404239370e-01 3.76 -2.016337176e-01 3.78 -1.664923141e-01 3.80 -1.350919891e-01 3.82 -1.074663314e-01 3.84 -8.358581316e-02 3.86 -6.335460230e-02 3.88 -4.660919560e-02 3.90 -3.311954043e-02 3.92 -2.259339144e-02 3.94 -1.468464748e-02 3.96 -9.006267654e-03 3.98 -5.147978929e-03 4.00 -2.698267211e-03 4.02 -1.269039170e-03 4.04 -5.199463242e-04 4.06 -1.780463271e-04 4.08 -4.799241440e-05 4.10 -9.306776963e-06 4.12 -1.127015701e-06 4.14 -6.728730289e-08 4.16 -1.293270609e-09 4.18 -3.403151716e-12 4.20 -1.652908090e-16 4.22 -3.464333382e-25 4.24 -1.232015745e-51 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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