# 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 = SZn2 # 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 1.498312937e+04 0.82 1.289746616e+04 0.84 1.113615472e+04 0.86 9.646810148e+03 0.88 8.385020577e+03 0.90 7.309744691e+03 0.92 6.387764111e+03 0.94 5.596015902e+03 0.96 4.915817098e+03 0.98 4.329050714e+03 1.00 3.819381807e+03 1.02 3.373926589e+03 1.04 2.983652756e+03 1.06 2.642054262e+03 1.08 2.343533025e+03 1.10 2.082963888e+03 1.12 1.855274218e+03 1.14 1.655414219e+03 1.16 1.478968570e+03 1.18 1.322659128e+03 1.20 1.184242124e+03 1.22 1.062082692e+03 1.24 9.547598285e+02 1.26 8.607557489e+02 1.28 7.783970543e+02 1.30 7.059332642e+02 1.32 6.416431523e+02 1.34 5.839300788e+02 1.36 5.314130558e+02 1.38 4.830582846e+02 1.40 4.382707987e+02 1.42 3.967914041e+02 1.44 3.584857307e+02 1.46 3.232417482e+02 1.48 2.909571888e+02 1.50 2.615328006e+02 1.52 2.348607524e+02 1.54 2.108167537e+02 1.56 1.892579646e+02 1.58 1.700232434e+02 1.60 1.529346958e+02 1.62 1.378008516e+02 1.64 1.244218140e+02 1.66 1.125962556e+02 1.68 1.021291439e+02 1.70 9.283766217e+01 1.72 8.455256705e+01 1.74 7.711590318e+01 1.76 7.038166224e+01 1.78 6.422340487e+01 1.80 5.854380894e+01 1.82 5.327900983e+01 1.84 4.839339616e+01 1.86 4.386665876e+01 1.88 3.968202857e+01 1.90 3.582183579e+01 1.92 3.226717910e+01 1.94 2.899814262e+01 1.96 2.599413777e+01 1.98 2.323443405e+01 2.00 2.069888453e+01 2.02 1.836878898e+01 2.04 1.622774581e+01 2.06 1.426223129e+01 2.08 1.246160185e+01 2.10 1.081737130e+01 2.12 9.322001703e+00 2.14 7.967851779e+00 2.16 6.746744165e+00 2.18 5.649961800e+00 2.20 4.668317612e+00 2.22 3.792227805e+00 2.24 3.011822763e+00 2.26 2.317104998e+00 2.28 1.698172522e+00 2.30 1.145511165e+00 2.32 6.503519914e-01 2.34 2.050616699e-01 2.36 -1.965083975e-01 2.38 -5.588311358e-01 2.40 -8.847986531e-01 2.42 -1.176153233e+00 2.44 -1.434116700e+00 2.46 -1.659901770e+00 2.48 -1.854878851e+00 2.50 -2.020521119e+00 2.52 -2.158356759e+00 2.54 -2.269960541e+00 2.56 -2.356950930e+00 2.58 -2.420985578e+00 2.60 -2.463754748e+00 2.62 -2.486972545e+00 2.64 -2.492365798e+00 2.66 -2.481660511e+00 2.68 -2.456565881e+00 2.70 -2.418756036e+00 2.72 -2.369849700e+00 2.74 -2.311388467e+00 2.76 -2.244814468e+00 2.78 -2.171448765e+00 2.80 -2.092472258e+00 2.82 -2.008911444e+00 2.84 -1.921631821e+00 2.86 -1.831341917e+00 2.88 -1.738610554e+00 2.90 -1.643898565e+00 2.92 -1.547603419e+00 2.94 -1.450111016e+00 2.96 -1.351844264e+00 2.98 -1.253295312e+00 3.00 -1.155031332e+00 3.02 -1.057674448e+00 3.04 -9.618698387e-01 3.06 -8.682595475e-01 3.08 -7.774679016e-01 3.10 -6.900928332e-01 3.12 -6.066978694e-01 3.14 -5.278035407e-01 3.16 -4.538781893e-01 3.18 -3.853282998e-01 3.20 -3.224885311e-01 3.22 -2.656117053e-01 3.24 -2.148591067e-01 3.26 -1.702915646e-01 3.28 -1.318619482e-01 3.30 -9.940987604e-02 3.32 -7.265964354e-02 3.34 -5.122255429e-02 3.36 -3.460497412e-02 3.38 -2.222340625e-02 3.40 -1.342759077e-02 3.42 -7.531886810e-03 3.44 -3.853832666e-03 3.46 -1.756731090e-03 3.48 -6.905973208e-04 3.50 -2.236057670e-04 3.52 -5.575421028e-05 3.54 -9.663660988e-06 3.56 -9.882570540e-07 3.58 -4.506801940e-08 3.60 -5.445065838e-10 3.62 -5.854556911e-13 3.64 -3.631707040e-18 3.66 -1.120795482e-29 3.68 -1.812674060e-76 3.70 0.000000000e+00 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 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