# 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 = Se2Zn # 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 2.414670613e+04 0.84 2.090043775e+04 0.86 1.812011244e+04 0.88 1.573922051e+04 0.90 1.370597002e+04 0.92 1.196696167e+04 0.94 1.047413678e+04 0.96 9.192593142e+03 0.98 8.095070136e+03 1.00 7.154665299e+03 1.02 6.344312937e+03 1.04 5.640493946e+03 1.06 5.026752531e+03 1.08 4.491421065e+03 1.10 4.023890201e+03 1.12 3.613701094e+03 1.14 3.250785098e+03 1.16 2.925987726e+03 1.18 2.632337772e+03 1.20 2.365876226e+03 1.22 2.124631987e+03 1.24 1.907254280e+03 1.26 1.712571867e+03 1.28 1.539377235e+03 1.30 1.386216106e+03 1.32 1.251305245e+03 1.34 1.132548061e+03 1.36 1.027627785e+03 1.38 9.342069608e+02 1.40 8.502220497e+02 1.42 7.741416818e+02 1.44 7.049763816e+02 1.46 6.420468210e+02 1.48 5.847719609e+02 1.50 5.325830402e+02 1.52 4.849288502e+02 1.54 4.413178561e+02 1.56 4.013627077e+02 1.58 3.647977868e+02 1.60 3.314490992e+02 1.62 3.011741898e+02 1.64 2.738200948e+02 1.66 2.492129444e+02 1.68 2.271587404e+02 1.70 2.074461903e+02 1.72 1.898508727e+02 1.74 1.741402247e+02 1.76 1.600786501e+02 1.78 1.474328406e+02 1.80 1.359798121e+02 1.82 1.255210223e+02 1.84 1.158997561e+02 1.86 1.070094101e+02 1.88 9.878222538e+01 1.90 9.116616448e+01 1.92 8.411054854e+01 1.94 7.756443459e+01 1.96 7.147866469e+01 1.98 6.580833187e+01 2.00 6.051510776e+01 2.02 5.556872154e+01 2.04 5.094688642e+01 2.06 4.663354456e+01 2.08 4.261631473e+01 2.10 3.888444624e+01 2.12 3.542762043e+01 2.14 3.223520565e+01 2.16 2.929587657e+01 2.18 2.659752081e+01 2.20 2.412723358e+01 2.22 2.187132008e+01 2.24 1.981533182e+01 2.26 1.794412881e+01 2.28 1.624199585e+01 2.30 1.469281094e+01 2.32 1.328028217e+01 2.34 1.198826622e+01 2.36 1.080117044e+01 2.38 9.704431874e+00 2.40 8.685039165e+00 2.42 7.732033600e+00 2.44 6.836885770e+00 2.46 5.993621742e+00 2.48 5.198593391e+00 2.50 4.449887404e+00 2.52 3.746537522e+00 2.54 3.087847563e+00 2.56 2.473066352e+00 2.58 1.901365645e+00 2.60 1.371888979e+00 2.62 8.837638463e-01 2.64 4.360966829e-01 2.66 2.796673384e-02 2.68 -3.415800037e-01 2.70 -6.735365748e-01 2.72 -9.689405823e-01 2.74 -1.228879241e+00 2.76 -1.454494736e+00 2.78 -1.646987801e+00 2.80 -1.807622119e+00 2.82 -1.937727450e+00 2.84 -2.038702094e+00 2.86 -2.112015012e+00 2.88 -2.159206481e+00 2.90 -2.181887916e+00 2.92 -2.181740949e+00 2.94 -2.160514696e+00 2.96 -2.120021936e+00 2.98 -2.062133704e+00 3.00 -1.988772253e+00 3.02 -1.901902258e+00 3.04 -1.803520183e+00 3.06 -1.695641739e+00 3.08 -1.580287395e+00 3.10 -1.459465955e+00 3.12 -1.335156261e+00 3.14 -1.209287132e+00 3.16 -1.083715743e+00 3.18 -9.602047078e-01 3.20 -8.403982117e-01 3.22 -7.257976625e-01 3.24 -6.177373849e-01 3.26 -5.173610180e-01 3.28 -4.255993690e-01 3.30 -3.431506057e-01 3.32 -2.704638116e-01 3.34 -2.077271123e-01 3.36 -1.548618058e-01 3.38 -1.115242094e-01 3.40 -7.711724057e-02 3.42 -5.081398830e-02 3.44 -3.159553656e-02 3.46 -1.830474526e-02 3.48 -9.716127550e-03 3.50 -4.618902990e-03 3.52 -1.905535410e-03 3.54 -6.522348153e-04 3.56 -1.733156534e-04 3.58 -3.226649606e-05 3.60 -3.560106214e-06 3.62 -1.736898876e-07 3.64 -2.133110747e-09 3.66 -1.909341511e-12 3.68 -4.329391322e-18 3.70 -5.265492392e-32 3.72 -3.414424445e-90 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