# 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 = HgS2 # 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 2024-11-27 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 2.954169709e+04 0.82 2.548312063e+04 0.84 2.203229799e+04 0.86 1.909345029e+04 0.88 1.658829353e+04 0.90 1.444671779e+04 0.92 1.260818000e+04 0.94 1.102917246e+04 0.96 9.678397466e+03 0.98 8.527026684e+03 1.00 7.543455140e+03 1.02 6.695925121e+03 1.04 5.958620373e+03 1.06 5.314170047e+03 1.08 4.749439595e+03 1.10 4.252672035e+03 1.12 3.812790362e+03 1.14 3.419884984e+03 1.16 3.066292300e+03 1.18 2.746753242e+03 1.20 2.458275037e+03 1.22 2.199317330e+03 1.24 1.968653529e+03 1.26 1.764787634e+03 1.28 1.585794685e+03 1.30 1.429312882e+03 1.32 1.292600119e+03 1.34 1.172678868e+03 1.36 1.066593564e+03 1.38 9.717597883e+02 1.40 8.862713085e+02 1.42 8.089044436e+02 1.44 7.387631633e+02 1.46 6.749753711e+02 1.48 6.166725538e+02 1.50 5.630942167e+02 1.52 5.136926982e+02 1.54 4.681558206e+02 1.56 4.263122078e+02 1.58 3.880142257e+02 1.60 3.530947923e+02 1.62 3.213664613e+02 1.64 2.926271752e+02 1.66 2.666677951e+02 1.68 2.432795730e+02 1.70 2.222582956e+02 1.72 2.034009974e+02 1.74 1.864953956e+02 1.76 1.713123683e+02 1.78 1.576113720e+02 1.80 1.451568442e+02 1.82 1.337399405e+02 1.84 1.231975066e+02 1.86 1.134162502e+02 1.88 1.043171847e+02 1.90 9.583547113e+01 1.92 8.791399438e+01 1.94 8.050656401e+01 1.96 7.358068411e+01 1.98 6.711642376e+01 2.00 6.110137970e+01 2.02 5.552503730e+01 2.04 5.037595745e+01 2.06 4.564121335e+01 2.08 4.130624572e+01 2.10 3.735473876e+01 2.12 3.376851129e+01 2.14 3.052745358e+01 2.16 2.760951626e+01 2.18 2.499076958e+01 2.20 2.264556686e+01 2.22 2.054682742e+01 2.24 1.866648193e+01 2.26 1.697608438e+01 2.28 1.544761667e+01 2.30 1.405444805e+01 2.32 1.277238843e+01 2.34 1.158072293e+01 2.36 1.046306311e+01 2.38 9.407808156e+00 2.40 8.407973730e+00 2.42 7.460218348e+00 2.44 6.563265607e+00 2.46 5.716449357e+00 2.48 4.919053605e+00 2.50 4.170288567e+00 2.52 3.469355846e+00 2.54 2.815453570e+00 2.56 2.207768659e+00 2.58 1.645468515e+00 2.60 1.127693141e+00 2.62 6.535472484e-01 2.64 2.220925858e-01 2.66 -1.676595159e-01 2.68 -5.167551738e-01 2.70 -8.263053989e-01 2.72 -1.097491682e+00 2.74 -1.331572335e+00 2.76 -1.529887908e+00 2.78 -1.693865613e+00 2.80 -1.825023182e+00 2.82 -1.924971029e+00 2.84 -1.995414503e+00 2.86 -2.038153459e+00 2.88 -2.055080891e+00 2.90 -2.048179657e+00 2.92 -2.019517198e+00 2.94 -1.971238051e+00 2.96 -1.905553967e+00 2.98 -1.824731429e+00 3.00 -1.731076455e+00 3.02 -1.626916558e+00 3.04 -1.514579853e+00 3.06 -1.396371339e+00 3.08 -1.274546523e+00 3.10 -1.151282673e+00 3.12 -1.028648137e+00 3.14 -9.085703465e-01 3.16 -7.928033514e-01 3.18 -6.828959309e-01 3.20 -5.801616187e-01 3.22 -4.856522317e-01 3.24 -4.001367888e-01 3.26 -3.240879674e-01 3.28 -2.576784523e-01 3.30 -2.007895564e-01 3.32 -1.530341911e-01 3.34 -1.137953423e-01 3.36 -8.227935302e-02 3.38 -5.758027637e-02 3.40 -3.874753541e-02 3.42 -2.484538486e-02 3.44 -1.499205182e-02 3.46 -8.372679980e-03 3.48 -4.234171121e-03 3.50 -1.883512902e-03 3.52 -7.080010324e-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