# 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 = Hg2S # 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 1.948697174e+04 0.82 1.681871561e+04 0.84 1.456342661e+04 0.86 1.264563511e+04 0.88 1.100588369e+04 0.90 9.598758211e+03 0.92 8.388177295e+03 0.94 7.348215047e+03 0.96 6.458726994e+03 0.98 5.699426929e+03 1.00 5.048492187e+03 1.02 4.484600303e+03 1.04 3.990429846e+03 1.06 3.554827014e+03 1.08 3.170423972e+03 1.10 2.831284005e+03 1.12 2.531954331e+03 1.14 2.266828012e+03 1.16 2.030479502e+03 1.18 1.818730769e+03 1.20 1.629199659e+03 1.22 1.460548071e+03 1.24 1.311558652e+03 1.26 1.180806457e+03 1.28 1.066600232e+03 1.30 9.670033314e+02 1.32 8.798979066e+02 1.34 8.030976662e+02 1.36 7.345062127e+02 1.38 6.723097793e+02 1.40 6.151709895e+02 1.42 5.622903550e+02 1.44 5.132280024e+02 1.46 4.676971193e+02 1.48 4.255031841e+02 1.50 3.865197297e+02 1.52 3.506452554e+02 1.54 3.177715962e+02 1.56 2.877758324e+02 1.58 2.605210972e+02 1.60 2.358593154e+02 1.62 2.136349276e+02 1.64 1.936885246e+02 1.66 1.758588188e+02 1.68 1.599819332e+02 1.70 1.458885846e+02 1.72 1.334002337e+02 1.74 1.223250611e+02 1.76 1.124577429e+02 1.78 1.035874446e+02 1.80 9.551359259e+01 1.82 8.806612199e+01 1.84 8.112297258e+01 1.86 7.461369153e+01 1.88 6.850435862e+01 1.90 6.277689480e+01 1.92 5.741863197e+01 1.94 5.241926935e+01 1.96 4.776905406e+01 1.98 4.345782332e+01 2.00 3.947473082e+01 2.02 3.580813512e+01 2.04 3.244550332e+01 2.06 2.937332938e+01 2.08 2.657706987e+01 2.10 2.404111211e+01 2.12 2.174877258e+01 2.14 1.968234607e+01 2.16 1.782321470e+01 2.18 1.615203166e+01 2.20 1.464900101e+01 2.22 1.329425686e+01 2.24 1.206835103e+01 2.26 1.095281600e+01 2.28 9.930763998e+00 2.30 8.987426702e+00 2.32 8.110533536e+00 2.34 7.290446034e+00 2.36 6.520040396e+00 2.38 5.794421215e+00 2.40 5.110545588e+00 2.42 4.466723451e+00 2.44 3.861975285e+00 2.46 3.295473792e+00 2.48 2.766326687e+00 2.50 2.273605935e+00 2.52 1.816385735e+00 2.54 1.393743649e+00 2.56 1.004755115e+00 2.58 6.484878364e-01 2.60 3.239966514e-01 2.62 3.031862708e-02 2.64 -2.335314802e-01 2.66 -4.685653764e-01 2.68 -6.758248685e-01 2.70 -8.563854168e-01 2.72 -1.011358372e+00 2.74 -1.141893282e+00 2.76 -1.249179339e+00 2.78 -1.334445941e+00 2.80 -1.398962563e+00 2.82 -1.444037413e+00 2.84 -1.471015669e+00 2.86 -1.481276058e+00 2.88 -1.476226577e+00 2.90 -1.457298979e+00 2.92 -1.425942017e+00 2.94 -1.383613461e+00 2.96 -1.331770901e+00 2.98 -1.271861419e+00 3.00 -1.205310234e+00 3.02 -1.133508534e+00 3.04 -1.057800721e+00 3.06 -9.794714321e-01 3.08 -8.997327525e-01 3.10 -8.197121334e-01 3.12 -7.404416144e-01 3.14 -6.628490001e-01 3.16 -5.877516650e-01 3.18 -5.158536069e-01 3.20 -4.477462031e-01 3.22 -3.839128011e-01 3.24 -3.247367442e-01 3.26 -2.705116773e-01 3.28 -2.214520749e-01 3.30 -1.777010895e-01 3.32 -1.393325256e-01 3.34 -1.063446360e-01 3.36 -7.864606650e-02 3.38 -5.603824565e-02 3.40 -3.820178313e-02 3.42 -2.469418999e-02 3.44 -1.496229828e-02 3.46 -8.369124042e-03 3.48 -4.233974078e-03 3.50 -1.883509855e-03 3.52 -7.080010279e-04 3.54 -2.121525652e-04 3.56 -4.637786352e-05 3.58 -6.418287954e-06 3.60 -4.414574746e-07 3.62 -9.628712425e-09 3.64 -2.602759939e-11 3.66 -8.327543462e-16 3.68 -1.075214327e-25 3.70 -3.086047852e-65 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