# 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 = Te2Zn # 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 2.395234417e+04 0.88 2.088788416e+04 0.90 1.824543036e+04 0.92 1.595365575e+04 0.94 1.397026976e+04 0.96 1.226022841e+04 0.98 1.078630703e+04 1.00 9.513692962e+03 1.02 8.414330086e+03 1.04 7.464790942e+03 1.06 6.642948488e+03 1.08 5.927804799e+03 1.10 5.302007221e+03 1.12 4.753470311e+03 1.14 4.272852865e+03 1.16 3.851332244e+03 1.18 3.480182861e+03 1.20 3.150803924e+03 1.22 2.855312172e+03 1.24 2.587284162e+03 1.26 2.342511711e+03 1.28 2.118889896e+03 1.30 1.915241028e+03 1.32 1.730559878e+03 1.34 1.563891870e+03 1.36 1.414297239e+03 1.38 1.280717621e+03 1.40 1.161854029e+03 1.42 1.056152358e+03 1.44 9.618797097e+02 1.46 8.772860382e+02 1.48 8.008257198e+02 1.50 7.313225493e+02 1.52 6.679449262e+02 1.54 6.100740320e+02 1.56 5.572332967e+02 1.58 5.090289868e+02 1.60 4.650799135e+02 1.62 4.249933272e+02 1.64 3.883837813e+02 1.66 3.549050976e+02 1.68 3.242799476e+02 1.70 2.963110166e+02 1.72 2.708614349e+02 1.74 2.478146730e+02 1.76 2.270441087e+02 1.78 2.084038187e+02 1.80 1.917281159e+02 1.82 1.768329781e+02 1.84 1.635192664e+02 1.86 1.515784109e+02 1.88 1.408011763e+02 1.90 1.309896148e+02 1.92 1.219712724e+02 1.94 1.136125866e+02 1.96 1.058248479e+02 1.98 9.855524083e+01 2.00 9.176693967e+01 2.02 8.542523329e+01 2.04 7.949498328e+01 2.06 7.394162254e+01 2.08 6.873226790e+01 2.10 6.383662381e+01 2.12 5.922769136e+01 2.14 5.488248592e+01 2.16 5.078279447e+01 2.18 4.691548053e+01 2.20 4.327177122e+01 2.22 3.984560117e+01 2.24 3.663181882e+01 2.26 3.362511761e+01 2.28 3.081973590e+01 2.30 2.820941371e+01 2.32 2.578735983e+01 2.34 2.354622201e+01 2.36 2.147806533e+01 2.38 1.957436095e+01 2.40 1.782598881e+01 2.42 1.622325626e+01 2.44 1.475594037e+01 2.46 1.341335827e+01 2.48 1.218447289e+01 2.50 1.105804301e+01 2.52 1.002282412e+01 2.54 9.067824535e+00 2.56 8.182614195e+00 2.58 7.357670876e+00 2.60 6.584730604e+00 2.62 5.857086462e+00 2.64 5.169761193e+00 2.66 4.519477336e+00 2.68 3.904384950e+00 2.70 3.323591132e+00 2.72 2.776642090e+00 2.74 2.263152674e+00 2.76 1.782674475e+00 2.78 1.334710997e+00 2.80 9.187438058e-01 2.82 5.342353252e-01 2.84 1.806249591e-01 2.86 -1.426751374e-01 2.88 -4.362841641e-01 2.90 -7.008568253e-01 2.92 -9.370870553e-01 2.94 -1.145711789e+00 2.96 -1.327514459e+00 2.98 -1.483328259e+00 3.00 -1.614039051e+00 3.02 -1.720587946e+00 3.04 -1.803973354e+00 3.06 -1.865252733e+00 3.08 -1.905543548e+00 3.10 -1.926023660e+00 3.12 -1.927930929e+00 3.14 -1.912561959e+00 3.16 -1.881269873e+00 3.18 -1.835461034e+00 3.20 -1.776590578e+00 3.22 -1.706156697e+00 3.24 -1.625693547e+00 3.26 -1.536762724e+00 3.28 -1.440943234e+00 3.30 -1.339819924e+00 3.32 -1.234970361e+00 3.34 -1.127950191e+00 3.36 -1.020277058e+00 3.38 -9.134132008e-01 3.40 -8.087469187e-01 3.42 -7.075731753e-01 3.44 -6.110736574e-01 3.46 -5.202967178e-01 3.48 -4.361377099e-01 3.50 -3.593203374e-01 3.52 -2.903797670e-01 3.54 -2.296484144e-01 3.56 -1.772455170e-01 3.58 -1.330718542e-01 3.60 -9.681127709e-02 3.62 -6.794099982e-02 3.64 -4.575279526e-02 3.66 -2.938709522e-02 3.68 -1.788117903e-02 3.70 -1.023069031e-02 3.72 -5.460291109e-03 3.74 -2.694524592e-03 3.76 -1.215357819e-03 3.78 -4.916874389e-04 3.80 -1.724486740e-04 3.82 -4.953565027e-05 3.84 -1.071292490e-05 3.86 -1.546800743e-06 3.88 -1.238031745e-07 3.90 -3.997828274e-09 3.92 -2.871077695e-11 3.94 -1.297256204e-14 3.96 -1.463534079e-20 3.98 -4.434744475e-34 4.00 -6.537810177e-95 4.02 0.000000000e+00 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