# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Chen-Y-Fang-J-Liu-L-et-al--W-Re # implementation = 2019--Chen-Y--W-Re--LAMMPS--ipr1 # composition = Re2W # 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 2022-12-14 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 4.230163056e+03 0.88 3.798057470e+03 0.90 3.411253655e+03 0.92 3.069288142e+03 0.94 2.766499628e+03 0.96 2.497762150e+03 0.98 2.258675396e+03 1.00 2.045607897e+03 1.02 1.832949767e+03 1.04 1.643552570e+03 1.06 1.474801330e+03 1.08 1.324037378e+03 1.10 1.189220643e+03 1.12 1.068614697e+03 1.14 9.607000752e+02 1.16 8.640763437e+02 1.18 7.774548362e+02 1.20 6.997296186e+02 1.22 6.299493664e+02 1.24 5.676195561e+02 1.26 5.115884765e+02 1.28 4.610939411e+02 1.30 4.155642038e+02 1.32 3.745314099e+02 1.34 3.376079451e+02 1.36 3.043922760e+02 1.38 2.744628081e+02 1.40 2.474412580e+02 1.42 2.230099579e+02 1.44 2.008910414e+02 1.46 1.808428256e+02 1.48 1.626557158e+02 1.50 1.461491758e+02 1.52 1.311719688e+02 1.54 1.175927897e+02 1.56 1.053128017e+02 1.58 9.423484136e+01 1.60 8.426842457e+01 1.62 7.532776102e+01 1.64 6.730974159e+01 1.66 6.011224542e+01 1.68 5.364119723e+01 1.70 4.782271621e+01 1.72 4.258961424e+01 1.74 3.792313256e+01 1.76 3.376182656e+01 1.78 2.998658477e+01 1.80 2.656021988e+01 1.82 2.344748853e+01 1.84 2.061504247e+01 1.86 1.803392841e+01 1.88 1.568224353e+01 1.90 1.354046664e+01 1.92 1.159121732e+01 1.94 9.819181028e+00 1.96 8.210474522e+00 1.98 6.752364580e+00 2.00 5.432322277e+00 2.02 4.275540622e+00 2.04 3.215577609e+00 2.06 2.244415374e+00 2.08 1.354363380e+00 2.10 5.381492774e-01 2.12 -2.089352065e-01 2.14 -8.896911561e-01 2.16 -1.506993125e+00 2.18 -2.064811982e+00 2.20 -2.568058804e+00 2.22 -3.021489847e+00 2.24 -3.429655101e+00 2.26 -3.796941809e+00 2.28 -4.128261924e+00 2.30 -4.429157929e+00 2.32 -4.704979105e+00 2.34 -4.960906976e+00 2.36 -5.200769804e+00 2.38 -5.426483668e+00 2.40 -5.639344515e+00 2.42 -5.840544003e+00 2.44 -6.031254989e+00 2.46 -6.212540186e+00 2.48 -6.383165084e+00 2.50 -6.540047085e+00 2.52 -6.679726740e+00 2.54 -6.798383574e+00 2.56 -6.892755960e+00 2.58 -6.964162360e+00 2.60 -7.016448743e+00 2.62 -7.053338144e+00 2.64 -7.078130993e+00 2.66 -7.093826087e+00 2.68 -7.101797600e+00 2.70 -7.102743115e+00 2.72 -7.097399509e+00 2.74 -7.086487950e+00 2.76 -7.070568216e+00 2.78 -7.049672042e+00 2.80 -7.023571610e+00 2.82 -6.992069843e+00 2.84 -6.955036617e+00 2.86 -6.912339183e+00 2.88 -6.863850939e+00 2.90 -6.809454336e+00 2.92 -6.749042063e+00 2.94 -6.682518308e+00 2.96 -6.609761693e+00 2.98 -6.530594659e+00 3.00 -6.444855901e+00 3.02 -6.352423175e+00 3.04 -6.253286044e+00 3.06 -6.147459225e+00 3.08 -6.034952952e+00 3.10 -5.915813061e+00 3.12 -5.790089816e+00 3.14 -5.657738771e+00 3.16 -5.518985674e+00 3.18 -5.374407639e+00 3.20 -5.224651321e+00 3.22 -5.070458510e+00 3.24 -4.912586713e+00 3.26 -4.751809294e+00 3.28 -4.588877315e+00 3.30 -4.424479368e+00 3.32 -4.259287688e+00 3.34 -4.093923383e+00 3.36 -3.928851226e+00 3.38 -3.764415926e+00 3.40 -3.600949775e+00 3.42 -3.438775565e+00 3.44 -3.278223561e+00 3.46 -3.119625257e+00 3.48 -2.963289324e+00 3.50 -2.809466418e+00 3.52 -2.658330916e+00 3.54 -2.509992799e+00 3.56 -2.364441566e+00 3.58 -2.221728427e+00 3.60 -2.082054200e+00 3.62 -1.945636074e+00 3.64 -1.812692912e+00 3.66 -1.683391498e+00 3.68 -1.557855522e+00 3.70 -1.436219671e+00 3.72 -1.318640486e+00 3.74 -1.205301991e+00 3.76 -1.096414794e+00 3.78 -9.922279329e-01 3.80 -8.930496676e-01 3.82 -7.992512240e-01 3.84 -7.107549163e-01 3.86 -6.307437481e-01 3.88 -5.611899720e-01 3.90 -4.919501396e-01 3.92 -4.276169283e-01 3.94 -3.767181085e-01 3.96 -3.348023145e-01 3.98 -2.950980030e-01 4.00 -2.543767680e-01 4.02 -2.112580125e-01 4.04 -1.698186618e-01 4.06 -1.330350241e-01 4.08 -1.020946737e-01 4.10 -7.712447281e-02 4.12 -5.766946747e-02 4.14 -4.302813279e-02 4.16 -3.243599434e-02 4.18 -2.511016992e-02 4.20 -2.028850139e-02 4.22 -1.722162364e-02 4.24 -1.517531873e-02 4.26 -1.349391093e-02 4.28 -1.197219806e-02 4.30 -1.059156520e-02 4.32 -9.333943437e-03 4.34 -8.182551233e-03 4.36 -7.121644715e-03 4.38 -6.135567960e-03 4.40 -5.208779427e-03 4.42 -4.326689015e-03 4.44 -3.484641384e-03 4.46 -2.687318175e-03 4.48 -1.940373274e-03 4.50 -1.249686617e-03 4.52 -6.207836434e-04 4.54 -5.531215431e-05 4.56 4.466282194e-04 4.58 8.847397041e-04 4.60 1.258532522e-03 4.62 1.567339595e-03 4.64 1.810332396e-03 4.66 1.986537470e-03 4.68 2.094860789e-03 4.70 2.136435718e-03 4.72 2.118292617e-03 4.74 2.049563328e-03 4.76 1.939628496e-03 4.78 1.797816319e-03 4.80 1.633413664e-03 4.82 1.455124879e-03 4.84 1.270122894e-03 4.86 1.085311316e-03 4.88 9.075859830e-04 4.90 7.438436327e-04 4.92 5.998779686e-04 4.94 4.758005584e-04 4.96 3.701330158e-04 4.98 2.813969546e-04 5.00 2.081139886e-04 5.02 1.488057316e-04 5.04 1.019937974e-04 5.06 6.619979982e-05 5.08 3.994535265e-05 5.10 2.175206970e-05 5.12 1.014156479e-05 5.14 3.635451707e-06 5.16 7.553442677e-07 5.18 2.285627711e-08 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