# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1989--Wang-Z-Q-Stroud-D-Markworth-A-J--Cd-Te # implementation = 1989--Wang-Z-Q--Cd-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 2.148383240e+04 0.86 1.862347726e+04 0.88 1.618459486e+04 0.90 1.410464275e+04 0.92 1.233481224e+04 0.94 1.083013966e+04 0.96 9.543234066e+03 0.98 8.430687745e+03 1.00 7.460240807e+03 1.02 6.609269094e+03 1.04 5.861189487e+03 1.06 5.204412335e+03 1.08 4.629802429e+03 1.10 4.127967286e+03 1.12 3.689352433e+03 1.14 3.305377627e+03 1.16 2.968727973e+03 1.18 2.672781751e+03 1.20 2.411386067e+03 1.22 2.178668717e+03 1.24 1.969452689e+03 1.26 1.780139852e+03 1.28 1.608711469e+03 1.30 1.453882007e+03 1.32 1.314571550e+03 1.34 1.189782428e+03 1.36 1.078423569e+03 1.38 9.792131944e+02 1.40 8.907583362e+02 1.42 8.117154310e+02 1.44 7.409290877e+02 1.46 6.774323742e+02 1.48 6.203481517e+02 1.50 5.688884375e+02 1.52 5.224368351e+02 1.54 4.805542029e+02 1.56 4.428662899e+02 1.58 4.089557429e+02 1.60 3.783426674e+02 1.62 3.505123005e+02 1.64 3.249641474e+02 1.66 3.012705506e+02 1.68 2.791188033e+02 1.70 2.583130974e+02 1.72 2.387448141e+02 1.74 2.203533325e+02 1.76 2.030896794e+02 1.78 1.869008529e+02 1.80 1.717311001e+02 1.82 1.575275186e+02 1.84 1.442461281e+02 1.86 1.318556117e+02 1.88 1.203357091e+02 1.90 1.096705354e+02 1.92 9.984203308e+01 1.94 9.082729367e+01 1.96 8.259797620e+01 1.98 7.512006884e+01 2.00 6.835380163e+01 2.02 6.225377872e+01 2.04 5.676942234e+01 2.06 5.184583522e+01 2.08 4.742517310e+01 2.10 4.344854192e+01 2.12 3.985826432e+01 2.14 3.660013415e+01 2.16 3.362518354e+01 2.18 3.089083822e+01 2.20 2.836200921e+01 2.22 2.601250023e+01 2.24 2.382565394e+01 2.26 2.179275751e+01 2.28 1.990946477e+01 2.30 1.817238322e+01 2.32 1.657756272e+01 2.34 1.512027515e+01 2.36 1.379497826e+01 2.38 1.259526138e+01 2.40 1.151380100e+01 2.42 1.054233800e+01 2.44 9.671689748e+00 2.46 8.891815483e+00 2.48 8.191957872e+00 2.50 7.560886291e+00 2.52 6.987263581e+00 2.54 6.460142691e+00 2.56 5.969565742e+00 2.58 5.507183106e+00 2.60 5.066743612e+00 2.62 4.644265572e+00 2.64 4.237748439e+00 2.66 3.846482410e+00 2.68 3.470283034e+00 2.70 3.109034799e+00 2.72 2.762596469e+00 2.74 2.430824743e+00 2.76 2.113582328e+00 2.78 1.810736816e+00 2.80 1.522158996e+00 2.82 1.247721183e+00 2.84 9.872955388e-01 2.86 7.407523962e-01 2.88 5.079585878e-01 2.90 2.887757686e-01 2.92 8.305874384e-02 2.94 -1.093461996e-01 2.96 -2.886029521e-01 2.98 -4.548872254e-01 3.00 -6.083881727e-01 3.02 -7.493099753e-01 3.04 -8.778733834e-01 3.06 -9.943171956e-01 3.08 -1.098899659e+00 3.10 -1.191899769e+00 3.12 -1.273618448e+00 3.14 -1.344379566e+00 3.16 -1.404530788e+00 3.18 -1.454444191e+00 3.20 -1.494516634e+00 3.22 -1.525169825e+00 3.24 -1.546850038e+00 3.26 -1.560027442e+00 3.28 -1.565194971e+00 3.30 -1.562866699e+00 3.32 -1.553575659e+00 3.34 -1.537871048e+00 3.36 -1.516314778e+00 3.38 -1.489477328e+00 3.40 -1.457932880e+00 3.42 -1.422253718e+00 3.44 -1.383003933e+00 3.46 -1.340732489e+00 3.48 -1.295965778e+00 3.50 -1.249199873e+00 3.52 -1.200892766e+00 3.54 -1.151457033e+00 3.56 -1.101253485e+00 3.58 -1.050586525e+00 3.60 -9.997020740e-01 3.62 -9.487889872e-01 3.64 -8.979847890e-01 3.66 -8.473862401e-01 3.68 -7.970645173e-01 3.70 -7.470836596e-01 3.72 -6.975194930e-01 3.74 -6.484749886e-01 3.76 -6.000878468e-01 3.78 -5.525280615e-01 3.80 -5.059873370e-01 3.82 -4.606661781e-01 3.84 -4.167643710e-01 3.86 -3.744760291e-01 3.88 -3.339868057e-01 3.90 -2.954713887e-01 3.92 -2.590908226e-01 3.94 -2.249896410e-01 3.96 -1.932928373e-01 3.98 -1.641027191e-01 4.00 -1.374957121e-01 4.02 -1.135192033e-01 4.04 -9.218854714e-02 4.06 -7.348439663e-02 4.08 -5.735056687e-02 4.10 -4.369269093e-02 4.12 -3.237797998e-02 4.14 -2.323644420e-02 4.16 -1.606395418e-02 4.18 -1.062749890e-02 4.20 -6.672896583e-03 4.22 -3.934998052e-03 4.24 -2.150053876e-03 4.26 -1.069383936e-03 4.28 -4.728394784e-04 4.30 -1.799411521e-04 4.32 -5.631750183e-05 4.34 -1.357184556e-05 4.36 -2.280422286e-06 4.38 -2.283935160e-07 4.40 -1.048077774e-08 4.42 -1.366555422e-10 4.44 -1.923220679e-13 4.46 -2.920394585e-18 4.48 -3.750690347e-28 4.50 -5.022678556e-60 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