# 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 = CdHgZn2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 1.120512470e+04 1.120512471e+04 0.88 9.767409285e+03 9.767409292e+03 0.90 8.534505513e+03 8.534505520e+03 0.92 7.470865574e+03 7.470865581e+03 0.94 6.549454900e+03 6.549454905e+03 0.96 5.750664946e+03 5.750664951e+03 0.98 5.058184056e+03 5.058184060e+03 1.00 4.457476811e+03 4.457476815e+03 1.02 3.936510452e+03 3.936510455e+03 1.04 3.485303079e+03 3.485303083e+03 1.06 3.094660238e+03 3.094660241e+03 1.08 2.755342463e+03 2.755342465e+03 1.10 2.458597939e+03 2.458597941e+03 1.12 2.197410142e+03 2.197410144e+03 1.14 1.966958307e+03 1.966958309e+03 1.16 1.763893866e+03 1.763893868e+03 1.18 1.585267411e+03 1.585267412e+03 1.20 1.428140957e+03 1.428140958e+03 1.22 1.289602603e+03 1.289602604e+03 1.24 1.166838356e+03 1.166838357e+03 1.26 1.057300370e+03 1.057300371e+03 1.28 9.589065934e+02 9.589065944e+02 1.30 8.701288631e+02 8.701288640e+02 1.32 7.899326970e+02 7.899326976e+02 1.34 7.175900594e+02 7.175900597e+02 1.36 6.525236389e+02 6.525236391e+02 1.38 5.941869468e+02 5.941869467e+02 1.40 5.419731961e+02 5.419731963e+02 1.42 4.951816107e+02 4.951816107e+02 1.44 4.530432463e+02 4.530432467e+02 1.46 4.147861753e+02 4.147861758e+02 1.48 3.797234165e+02 3.797234169e+02 1.50 3.473283776e+02 3.473283779e+02 1.52 3.172530507e+02 3.172530511e+02 1.54 2.892890329e+02 2.892890333e+02 1.56 2.633125325e+02 2.633125328e+02 1.58 2.392316233e+02 2.392316236e+02 1.60 2.169570838e+02 2.169570841e+02 1.62 1.964005859e+02 1.964005861e+02 1.64 1.774795363e+02 1.774795364e+02 1.66 1.601206894e+02 1.601206895e+02 1.68 1.442605743e+02 1.442605745e+02 1.70 1.298424974e+02 1.298424976e+02 1.72 1.168115879e+02 1.168115881e+02 1.74 1.051095290e+02 1.051095291e+02 1.76 9.467061685e+01 9.467061695e+01 1.78 8.542024521e+01 8.542024530e+01 1.80 7.727485397e+01 7.727485405e+01 1.82 7.014237000e+01 7.014237007e+01 1.84 6.392312905e+01 6.392312913e+01 1.86 5.851153134e+01 5.851153139e+01 1.88 5.379873302e+01 5.379873307e+01 1.90 4.967657585e+01 4.967657590e+01 1.92 4.604255684e+01 4.604255688e+01 1.94 4.280491499e+01 4.280491503e+01 1.96 3.988629520e+01 3.988629524e+01 1.98 3.722490468e+01 3.722490470e+01 2.00 3.477382643e+01 3.477382644e+01 2.02 3.249985559e+01 3.249985560e+01 2.04 3.038121876e+01 3.038121880e+01 2.06 2.840347394e+01 2.840347395e+01 2.08 2.655595991e+01 2.655595993e+01 2.10 2.483013311e+01 2.483013313e+01 2.12 2.321845946e+01 2.321845949e+01 2.14 2.171345351e+01 2.171345353e+01 2.16 2.030725578e+01 2.030725581e+01 2.18 1.899165673e+01 1.899165675e+01 2.20 1.775825700e+01 1.775825703e+01 2.22 1.659868300e+01 1.659868301e+01 2.24 1.550486786e+01 1.550486787e+01 2.26 1.446938392e+01 1.446938394e+01 2.28 1.348578858e+01 1.348578859e+01 2.30 1.254891300e+01 1.254891302e+01 2.32 1.165500484e+01 1.165500486e+01 2.34 1.080164644e+01 1.080164645e+01 2.36 9.987439837e+00 9.987439850e+00 2.38 9.211565532e+00 9.211565540e+00 2.40 8.473402770e+00 8.473402778e+00 2.42 7.772337200e+00 7.772337208e+00 2.44 7.107717771e+00 7.107717778e+00 2.46 6.478856421e+00 6.478856428e+00 2.48 5.885025068e+00 5.885025074e+00 2.50 5.325450448e+00 5.325450454e+00 2.52 4.799309385e+00 4.799309390e+00 2.54 4.305724804e+00 4.305724808e+00 2.56 3.843762679e+00 3.843762683e+00 2.58 3.412430116e+00 3.412430120e+00 2.60 3.010674792e+00 3.010674795e+00 2.62 2.637386027e+00 2.637386031e+00 2.64 2.291397778e+00 2.291397784e+00 2.66 1.971493879e+00 1.971493884e+00 2.68 1.676415802e+00 1.676415803e+00 2.70 1.404873252e+00 1.404873254e+00 2.72 1.155557855e+00 1.155557859e+00 2.74 9.271598915e-01 9.271598969e-01 2.76 7.183880138e-01 7.183880172e-01 2.78 5.279913372e-01 5.279913374e-01 2.80 3.547828243e-01 3.547828245e-01 2.82 1.976623082e-01 1.976623083e-01 2.84 5.563645044e-02 5.563645058e-02 2.86 -7.216754831e-02 -7.216754819e-02 2.88 -1.864982763e-01 -1.864982762e-01 2.90 -2.879898535e-01 -2.879898535e-01 2.92 -3.771867450e-01 -3.771867450e-01 2.94 -4.545817654e-01 -4.545817653e-01 2.96 -5.206603494e-01 -5.206603493e-01 2.98 -5.759395300e-01 -5.759395300e-01 3.00 -6.209895609e-01 -6.209895609e-01 3.02 -6.564331765e-01 -6.564331764e-01 3.04 -6.829297252e-01 -6.829297252e-01 3.06 -7.011579926e-01 -7.011579926e-01 3.08 -7.118049412e-01 -7.118049412e-01 3.10 -7.155580691e-01 -7.155580691e-01 3.12 -7.130981124e-01 -7.130981124e-01 3.14 -7.050913790e-01 -7.050913790e-01 3.16 -6.921819404e-01 -6.921819404e-01 3.18 -6.749840914e-01 -6.749840914e-01 3.20 -6.540756114e-01 -6.540756114e-01 3.22 -6.299924854e-01 -6.299924854e-01 3.24 -6.032258214e-01 -6.032258214e-01 3.26 -5.742217075e-01 -5.742217075e-01 3.28 -5.433845903e-01 -5.433845903e-01 3.30 -5.110843613e-01 -5.110843613e-01 3.32 -4.776666286e-01 -4.776666286e-01 3.34 -4.434646593e-01 -4.434646593e-01 3.36 -4.088104157e-01 -4.088104157e-01 3.38 -3.740415249e-01 -3.740415249e-01 3.40 -3.395016712e-01 -3.395016712e-01 3.42 -3.055342404e-01 -3.055342404e-01 3.44 -2.724721470e-01 -2.724721470e-01 3.46 -2.406280792e-01 -2.406280792e-01 3.48 -2.102872964e-01 -2.102872964e-01 3.50 -1.817022251e-01 -1.817022251e-01 3.52 -1.550876803e-01 -1.550876803e-01 3.54 -1.306164606e-01 -1.306164606e-01 3.56 -1.084154872e-01 -1.084154872e-01 3.58 -8.856274728e-02 -8.856274728e-02 3.60 -7.108533947e-02 -7.108533947e-02 3.62 -5.595895997e-02 -5.595895997e-02 3.64 -4.310918097e-02 -4.310918097e-02 3.66 -3.241484734e-02 -3.241484734e-02 3.68 -2.371381308e-02 -2.371381308e-02 3.70 -1.681101889e-02 -1.681101889e-02 3.72 -1.148854770e-02 -1.148854770e-02 3.74 -7.516814275e-03 -7.516814275e-03 3.76 -4.665583516e-03 -4.665583516e-03 3.78 -2.713363892e-03 -2.713363892e-03 3.80 -1.454249315e-03 -1.454249315e-03 3.82 -7.025695704e-04 -7.025695704e-04 3.84 -2.969945494e-04 -2.969945494e-04 3.86 -1.054395324e-04 -1.054395324e-04 3.88 -2.963753623e-05 -2.963753623e-05 3.90 -6.035827701e-06 -6.035827701e-06 3.92 -7.741307051e-07 -7.741307051e-07 3.94 -4.941919442e-08 -4.941919442e-08 3.96 -1.024014389e-09 -1.024014389e-09 3.98 -2.895297865e-12 -2.895297865e-12 4.00 -1.418126971e-16 -1.418126971e-16 4.02 -1.959267301e-25 -1.959267301e-25 4.04 -4.306274410e-54 -4.306274410e-54 4.06 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00