# 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 = CdHg2Te # 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 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 1.340730821e+04 1.340730816e+04 0.96 1.178280753e+04 1.178280749e+04 0.98 1.038175705e+04 1.038175701e+04 1.00 9.171450227e+03 9.171450185e+03 1.02 8.123740288e+03 8.123740254e+03 1.04 7.216318026e+03 7.216317995e+03 1.06 6.430514657e+03 6.430514628e+03 1.08 5.748750642e+03 5.748750615e+03 1.10 5.153548998e+03 5.153548973e+03 1.12 4.628647865e+03 4.628647842e+03 1.14 4.161568279e+03 4.161568258e+03 1.16 3.744161261e+03 3.744161244e+03 1.18 3.370937307e+03 3.370937291e+03 1.20 3.037785889e+03 3.037785874e+03 1.22 2.740805504e+03 2.740805490e+03 1.24 2.475690769e+03 2.475690754e+03 1.26 2.237945468e+03 2.237945456e+03 1.28 2.023614849e+03 2.023614838e+03 1.30 1.829916459e+03 1.829916449e+03 1.32 1.655088907e+03 1.655088898e+03 1.34 1.497830929e+03 1.497830920e+03 1.36 1.357061798e+03 1.357061790e+03 1.38 1.231771046e+03 1.231771039e+03 1.40 1.120837746e+03 1.120837739e+03 1.42 1.022946683e+03 1.022946676e+03 1.44 9.365941236e+02 9.365941161e+02 1.46 8.601329831e+02 8.601329775e+02 1.48 7.918499196e+02 7.918499156e+02 1.50 7.300815041e+02 7.300814963e+02 1.52 6.733759153e+02 6.733759094e+02 1.54 6.206612785e+02 6.206612736e+02 1.56 5.713011952e+02 5.713011926e+02 1.58 5.249866125e+02 5.249866092e+02 1.60 4.815812729e+02 4.815812699e+02 1.62 4.410095021e+02 4.410094993e+02 1.64 4.032103193e+02 4.032103166e+02 1.66 3.681298407e+02 3.681298382e+02 1.68 3.357158091e+02 3.357158068e+02 1.70 3.059098012e+02 3.059097990e+02 1.72 2.786415546e+02 2.786415526e+02 1.74 2.538267572e+02 2.538267556e+02 1.76 2.313664224e+02 2.313664206e+02 1.78 2.111467872e+02 2.111467852e+02 1.80 1.930396637e+02 1.930396621e+02 1.82 1.769032424e+02 1.769032415e+02 1.84 1.625833611e+02 1.625833597e+02 1.86 1.499150132e+02 1.499150119e+02 1.88 1.387238893e+02 1.387238883e+02 1.90 1.288276738e+02 1.288276728e+02 1.92 1.200376506e+02 1.200376497e+02 1.94 1.121627035e+02 1.121627027e+02 1.96 1.050186917e+02 1.050186909e+02 1.98 9.844372447e+01 9.844372373e+01 2.00 9.231438189e+01 9.231438119e+01 2.02 8.655381085e+01 8.655381036e+01 2.04 8.112443354e+01 8.112443308e+01 2.06 7.600926030e+01 7.600925988e+01 2.08 7.119642599e+01 7.119642559e+01 2.10 6.667374180e+01 6.667374144e+01 2.12 6.242798165e+01 6.242798131e+01 2.14 5.844486921e+01 5.844486890e+01 2.16 5.470914664e+01 5.470914654e+01 2.18 5.120473307e+01 5.120473289e+01 2.20 4.791500173e+01 4.791500165e+01 2.22 4.482318209e+01 4.482318202e+01 2.24 4.191289730e+01 4.191289711e+01 2.26 3.916879711e+01 3.916879705e+01 2.28 3.657720088e+01 3.657720078e+01 2.30 3.412662708e+01 3.412662699e+01 2.32 3.180802256e+01 3.180802249e+01 2.34 2.961456122e+01 2.961456111e+01 2.36 2.754101411e+01 2.754101402e+01 2.38 2.558291658e+01 2.558291653e+01 2.40 2.373589066e+01 2.373589059e+01 2.42 2.199531758e+01 2.199531752e+01 2.44 2.035628311e+01 2.035628305e+01 2.46 1.881360469e+01 1.881360466e+01 2.48 1.736187402e+01 1.736187400e+01 2.50 1.599552323e+01 1.599552321e+01 2.52 1.470891566e+01 1.470891564e+01 2.54 1.349646630e+01 1.349646628e+01 2.56 1.235279026e+01 1.235279025e+01 2.58 1.127287251e+01 1.127287250e+01 2.60 1.025224318e+01 1.025224318e+01 2.62 9.287131739e+00 9.287131734e+00 2.64 8.374564500e+00 8.374564495e+00 2.66 7.512366754e+00 7.512366750e+00 2.68 6.699047689e+00 6.699047685e+00 2.70 5.933583729e+00 5.933583726e+00 2.72 5.215166968e+00 5.215166964e+00 2.74 4.543010718e+00 4.543010713e+00 2.76 3.916263030e+00 3.916263025e+00 2.78 3.333995507e+00 3.333995502e+00 2.80 2.795207450e+00 2.795207446e+00 2.82 2.298824183e+00 2.298824179e+00 2.84 1.843693821e+00 1.843693818e+00 2.86 1.428584730e+00 1.428584726e+00 2.88 1.052184071e+00 1.052184067e+00 2.90 7.130968572e-01 7.130968573e-01 2.92 4.098473857e-01 4.098473818e-01 2.94 1.408811868e-01 1.408811833e-01 2.96 -9.543118258e-02 -9.543118332e-02 2.98 -3.007887475e-01 -3.007887453e-01 3.00 -4.769527030e-01 -4.769527031e-01 3.02 -6.257372834e-01 -6.257372831e-01 3.04 -7.489983745e-01 -7.489983742e-01 3.06 -8.486209190e-01 -8.486209188e-01 3.08 -9.265039681e-01 -9.265039679e-01 3.10 -9.845446575e-01 -9.845446573e-01 3.12 -1.024621188e+00 -1.024621188e+00 3.14 -1.048575524e+00 -1.048575524e+00 3.16 -1.058196653e+00 -1.058196653e+00 3.18 -1.055205392e+00 -1.055205392e+00 3.20 -1.041241812e+00 -1.041241812e+00 3.22 -1.017856241e+00 -1.017856241e+00 3.24 -9.865044405e-01 -9.865044405e-01 3.26 -9.485469064e-01 -9.485469064e-01 3.28 -9.052511843e-01 -9.052511843e-01 3.30 -8.577949965e-01 -8.577949965e-01 3.32 -8.072671417e-01 -8.072671417e-01 3.34 -7.546633931e-01 -7.546633931e-01 3.36 -7.008766336e-01 -7.008766336e-01 3.38 -6.466840446e-01 -6.466840446e-01 3.40 -5.927374962e-01 -5.927374962e-01 3.42 -5.395635111e-01 -5.395635111e-01 3.44 -4.875756639e-01 -4.875756639e-01 3.46 -4.370981994e-01 -4.370981994e-01 3.48 -3.883974865e-01 -3.883974865e-01 3.50 -3.417160931e-01 -3.417160931e-01 3.52 -2.973018126e-01 -2.973018126e-01 3.54 -2.554227577e-01 -2.554227577e-01 3.56 -2.163623508e-01 -2.163623508e-01 3.58 -1.803959303e-01 -1.803959303e-01 3.60 -1.477601878e-01 -1.477601878e-01 3.62 -1.186289412e-01 -1.186289412e-01 3.64 -9.309998374e-02 -9.309998374e-02 3.66 -7.118883731e-02 -7.118883731e-02 3.68 -5.282561484e-02 -5.282561484e-02 3.70 -3.785458171e-02 -3.785458171e-02 3.72 -2.603719660e-02 -2.603719660e-02 3.74 -1.705960377e-02 -1.705960377e-02 3.76 -1.054553006e-02 -1.054553006e-02 3.78 -6.075263207e-03 -6.075263207e-03 3.80 -3.210679095e-03 -3.210679095e-03 3.82 -1.524979353e-03 -1.524979353e-03 3.84 -6.338783787e-04 -6.338783787e-04 3.86 -2.228211673e-04 -2.228211673e-04 3.88 -6.347582219e-05 -6.347582219e-05 3.90 -1.394308294e-05 -1.394308294e-05 3.92 -2.232626108e-06 -2.232626108e-06 3.94 -2.388976490e-07 -2.388976490e-07 3.96 -1.384865923e-08 -1.384865923e-08 3.98 -2.774167542e-10 -2.774167542e-10 4.00 -8.302804664e-13 -8.302804664e-13 4.02 -5.850984575e-17 -5.850984575e-17 4.04 -4.601369588e-25 -4.601369588e-25 4.06 -6.938679453e-48 -6.938679453e-48 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