# 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 = CdTe2 # 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 2.657994073e+04 0.88 2.317934901e+04 0.90 2.027294925e+04 0.92 1.776812869e+04 0.94 1.560525348e+04 0.96 1.373620081e+04 0.98 1.211414835e+04 1.00 1.070004462e+04 1.02 9.464669021e+03 1.04 8.385134577e+03 1.06 7.442652713e+03 1.08 6.621891456e+03 1.10 5.909353864e+03 1.12 5.291137580e+03 1.14 4.752675674e+03 1.16 4.279971706e+03 1.18 3.861176465e+03 1.20 3.487797099e+03 1.22 3.154202709e+03 1.24 2.855806742e+03 1.26 2.588365866e+03 1.28 2.348046349e+03 1.30 2.131291786e+03 1.32 1.934775644e+03 1.34 1.755802764e+03 1.36 1.592693144e+03 1.38 1.444587710e+03 1.40 1.310855941e+03 1.42 1.190765547e+03 1.44 1.083431342e+03 1.46 9.878203221e+02 1.48 9.027746800e+02 1.50 8.270571526e+02 1.52 7.594186435e+02 1.54 6.986736999e+02 1.56 6.437554023e+02 1.58 5.937322888e+02 1.60 5.478170659e+02 1.62 5.053892473e+02 1.64 4.659840889e+02 1.66 4.292459148e+02 1.68 3.949115278e+02 1.70 3.628130889e+02 1.72 3.328566040e+02 1.74 3.049799724e+02 1.76 2.791216602e+02 1.78 2.552118540e+02 1.80 2.331729083e+02 1.82 2.129213897e+02 1.84 1.943709198e+02 1.86 1.774351161e+02 1.88 1.620296994e+02 1.90 1.480722719e+02 1.92 1.354791856e+02 1.94 1.241609299e+02 1.96 1.140189166e+02 1.98 1.049449652e+02 2.00 9.682260713e+01 2.02 8.952982887e+01 2.04 8.294362655e+01 2.06 7.694656949e+01 2.08 7.143473371e+01 2.10 6.632496824e+01 2.12 6.155820300e+01 2.14 5.709634432e+01 2.16 5.291463122e+01 2.18 4.899520594e+01 2.20 4.532433743e+01 2.22 4.189075251e+01 2.24 3.868405309e+01 2.26 3.569389743e+01 2.28 3.290998164e+01 2.30 3.032229397e+01 2.32 2.792130036e+01 2.34 2.569798773e+01 2.36 2.364371057e+01 2.38 2.174987102e+01 2.40 2.000757597e+01 2.42 1.840741623e+01 2.44 1.693943420e+01 2.46 1.559318168e+01 2.48 1.435781232e+01 2.50 1.322222086e+01 2.52 1.217523197e+01 2.54 1.120584887e+01 2.56 1.030355999e+01 2.58 9.458691002e+00 2.60 8.662770188e+00 2.62 7.908851114e+00 2.64 7.191716459e+00 2.66 6.507879606e+00 2.68 5.855336968e+00 2.70 5.233107229e+00 2.72 4.640706302e+00 2.74 4.077759845e+00 2.76 3.543856500e+00 2.78 3.038556108e+00 2.80 2.561415330e+00 2.82 2.111991325e+00 2.84 1.689838977e+00 2.86 1.294507770e+00 2.88 9.255390717e-01 2.90 5.824618405e-01 2.92 2.647913424e-01 2.94 -2.797430939e-02 2.96 -2.963568571e-01 2.98 -5.409008535e-01 3.00 -7.621758183e-01 3.02 -9.607788514e-01 3.04 -1.137335793e+00 3.06 -1.292504680e+00 3.08 -1.426976489e+00 3.10 -1.541476834e+00 3.12 -1.636767111e+00 3.14 -1.713645304e+00 3.16 -1.772946399e+00 3.18 -1.815542380e+00 3.20 -1.842341692e+00 3.22 -1.854288221e+00 3.24 -1.852359663e+00 3.26 -1.837565247e+00 3.28 -1.810942782e+00 3.30 -1.773554966e+00 3.32 -1.726484918e+00 3.34 -1.670830907e+00 3.36 -1.607700262e+00 3.38 -1.538202451e+00 3.40 -1.463441356e+00 3.42 -1.384506771e+00 3.44 -1.302465224e+00 3.46 -1.218350200e+00 3.48 -1.133151945e+00 3.50 -1.047807045e+00 3.52 -9.631880368e-01 3.54 -8.800933976e-01 3.56 -7.992382859e-01 3.58 -7.212465178e-01 3.60 -6.466443031e-01 3.62 -5.758563265e-01 3.64 -5.092047751e-01 3.66 -4.469118739e-01 3.68 -3.891063638e-01 3.70 -3.358340861e-01 3.72 -2.870724020e-01 3.74 -2.427475171e-01 3.76 -2.027529504e-01 3.78 -1.669665024e-01 3.80 -1.352624396e-01 3.82 -1.075157223e-01 3.84 -8.359651564e-02 3.86 -6.335614841e-02 3.88 -4.660931938e-02 3.90 -3.311954443e-02 3.92 -2.259339147e-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