# 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 = SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 # composition = SeTe2 # 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 2.497570544e+04 0.88 2.178543337e+04 0.90 1.904746748e+04 0.92 1.668112448e+04 0.94 1.462851560e+04 0.96 1.285093481e+04 0.98 1.131365577e+04 1.00 9.981463427e+03 1.02 8.824413200e+03 1.04 7.820515521e+03 1.06 6.951151144e+03 1.08 6.197549556e+03 1.10 5.540852932e+03 1.12 4.964437299e+03 1.14 4.456222023e+03 1.16 4.007829074e+03 1.18 3.611989632e+03 1.20 3.261586869e+03 1.22 2.949798343e+03 1.24 2.670279243e+03 1.26 2.417642102e+03 1.28 2.188113468e+03 1.30 1.979503268e+03 1.32 1.790430776e+03 1.34 1.619727011e+03 1.36 1.466285211e+03 1.38 1.328960215e+03 1.40 1.206488095e+03 1.42 1.097491952e+03 1.44 1.000516897e+03 1.46 9.140534988e+02 1.48 8.365708312e+02 1.50 7.666179302e+02 1.52 7.029867526e+02 1.54 6.448236791e+02 1.56 5.915797871e+02 1.58 5.428453523e+02 1.60 4.982275059e+02 1.62 4.573206334e+02 1.64 4.197256963e+02 1.66 3.850832450e+02 1.68 3.531049346e+02 1.70 3.235875855e+02 1.72 2.963971402e+02 1.74 2.714317376e+02 1.76 2.485927318e+02 1.78 2.277744462e+02 1.80 2.088609984e+02 1.82 1.917251683e+02 1.84 1.762297245e+02 1.86 1.622302117e+02 1.88 1.495779492e+02 1.90 1.381224862e+02 1.92 1.277136137e+02 1.94 1.182047747e+02 1.96 1.094603556e+02 1.98 1.013660518e+02 2.00 9.383690106e+01 2.02 8.681686233e+01 2.04 8.026863762e+01 2.06 7.416122041e+01 2.08 6.846408531e+01 2.10 6.314715714e+01 2.12 5.818212935e+01 2.14 5.354384181e+01 2.16 4.921135251e+01 2.18 4.516826895e+01 2.20 4.140202782e+01 2.22 3.790228574e+01 2.24 3.465920074e+01 2.26 3.166243418e+01 2.28 2.890090829e+01 2.30 2.636282375e+01 2.32 2.403571401e+01 2.34 2.190653653e+01 2.36 1.996181161e+01 2.38 1.818781094e+01 2.40 1.657078845e+01 2.42 1.509723114e+01 2.44 1.375408958e+01 2.46 1.252893448e+01 2.48 1.140999157e+01 2.50 1.038604948e+01 2.52 9.446314639e+00 2.54 8.580356683e+00 2.56 7.778259073e+00 2.58 7.030944053e+00 2.60 6.330533192e+00 2.62 5.670639949e+00 2.64 5.046532799e+00 2.66 4.455103602e+00 2.68 3.894603619e+00 2.70 3.364190363e+00 2.72 2.863431350e+00 2.74 2.391952863e+00 2.76 1.949319953e+00 2.78 1.535056637e+00 2.80 1.148673718e+00 2.82 7.896725349e-01 2.84 4.575419864e-01 2.86 1.517552080e-01 2.88 -1.282336655e-01 2.90 -3.829926335e-01 2.92 -6.131148456e-01 2.94 -8.192214799e-01 2.96 -1.001964461e+00 2.98 -1.162028990e+00 3.00 -1.300135862e+00 3.02 -1.417043527e+00 3.04 -1.513549860e+00 3.06 -1.590493605e+00 3.08 -1.648755429e+00 3.10 -1.689258552e+00 3.12 -1.712968890e+00 3.14 -1.720894645e+00 3.16 -1.714085309e+00 3.18 -1.693629986e+00 3.20 -1.660654994e+00 3.22 -1.616320685e+00 3.24 -1.561817414e+00 3.26 -1.498360612e+00 3.28 -1.427184934e+00 3.30 -1.349537423e+00 3.32 -1.266669700e+00 3.34 -1.179829167e+00 3.36 -1.090249253e+00 3.38 -9.991387599e-01 3.40 -9.076703792e-01 3.42 -8.169685104e-01 3.44 -7.280965304e-01 3.46 -6.420437122e-01 3.48 -5.597120354e-01 3.50 -4.819031759e-01 3.52 -4.093060083e-01 3.54 -3.424850095e-01 3.56 -2.818700009e-01 3.58 -2.277477340e-01 3.60 -1.802558897e-01 3.62 -1.393801458e-01 3.64 -1.049550564e-01 3.66 -7.666957257e-02 3.68 -5.407808907e-02 3.70 -3.661786667e-02 3.72 -2.363347185e-02 3.74 -1.440837131e-02 3.76 -8.202897976e-03 3.78 -4.296402401e-03 3.80 -2.029631961e-03 3.82 -8.416645638e-04 3.84 -2.948805310e-04 3.86 -8.251376314e-05 3.88 -1.691987962e-05 3.90 -2.215202539e-06 3.92 -1.468181206e-07 3.94 -3.239701982e-09 3.96 -1.025793324e-11 3.98 -6.385545792e-16 4.00 -1.743566044e-24 4.02 -1.872748247e-51 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 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