# 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 = CdTe2Zn # 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 2.143161667e+04 2.143161662e+04 0.96 1.884061363e+04 1.884061358e+04 0.98 1.659925293e+04 1.659925289e+04 1.00 1.465537704e+04 1.465537700e+04 1.02 1.296987935e+04 1.296987932e+04 1.04 1.150963525e+04 1.150963522e+04 1.06 1.024283240e+04 1.024283238e+04 1.08 9.139861993e+03 9.139861969e+03 1.10 8.176038987e+03 8.176038965e+03 1.12 7.332282460e+03 7.332282439e+03 1.14 6.592366468e+03 6.592366448e+03 1.16 5.940790719e+03 5.940790703e+03 1.18 5.363349916e+03 5.363349902e+03 1.20 4.848395267e+03 4.848395255e+03 1.22 4.386869018e+03 4.386869007e+03 1.24 3.971397253e+03 3.971397241e+03 1.26 3.596360087e+03 3.596360077e+03 1.28 3.257744669e+03 3.257744660e+03 1.30 2.952110957e+03 2.952110948e+03 1.32 2.676132746e+03 2.676132738e+03 1.34 2.426912086e+03 2.426912079e+03 1.36 2.202303914e+03 2.202303907e+03 1.38 2.000699161e+03 2.000699155e+03 1.40 1.820448879e+03 1.820448873e+03 1.42 1.659573738e+03 1.659573733e+03 1.44 1.515808928e+03 1.515808924e+03 1.46 1.386800911e+03 1.386800912e+03 1.48 1.270390682e+03 1.270390687e+03 1.50 1.164838353e+03 1.164838347e+03 1.52 1.068803594e+03 1.068803591e+03 1.54 9.811620927e+02 9.811620917e+02 1.56 9.009174232e+02 9.009174293e+02 1.58 8.271961613e+02 8.271961586e+02 1.60 7.592550467e+02 7.592550442e+02 1.62 6.965021397e+02 6.965021375e+02 1.64 6.384864295e+02 6.384864274e+02 1.66 5.848527636e+02 5.848527617e+02 1.68 5.353241532e+02 5.353241514e+02 1.70 4.897024712e+02 4.897024696e+02 1.72 4.478461114e+02 4.478461100e+02 1.74 4.096282004e+02 4.096281995e+02 1.76 3.749048189e+02 3.749048178e+02 1.78 3.435047976e+02 3.435047962e+02 1.80 3.152288409e+02 3.152288399e+02 1.82 2.898508933e+02 2.898508929e+02 1.84 2.671217400e+02 2.671217391e+02 1.86 2.467755838e+02 2.467755830e+02 1.88 2.285404196e+02 2.285404190e+02 1.90 2.121520717e+02 2.121520711e+02 1.92 1.973702877e+02 1.973702872e+02 1.94 1.839926025e+02 1.839926020e+02 1.96 1.718585838e+02 1.718585833e+02 1.98 1.608382751e+02 1.608382746e+02 2.00 1.508111955e+02 1.508111950e+02 2.02 1.416536998e+02 1.416536994e+02 2.04 1.332401277e+02 1.332401273e+02 2.06 1.254499151e+02 1.254499147e+02 2.08 1.181762523e+02 1.181762519e+02 2.10 1.113338001e+02 1.113337997e+02 2.12 1.048621186e+02 1.048621183e+02 2.14 9.872248409e+01 9.872248372e+01 2.16 9.289007466e+01 9.289007455e+01 2.18 8.734729706e+01 8.734729683e+01 2.20 8.208085819e+01 8.208085809e+01 2.22 7.708011897e+01 7.708011887e+01 2.24 7.233550742e+01 7.233550708e+01 2.26 6.783762466e+01 6.783762456e+01 2.28 6.357716373e+01 6.357716352e+01 2.30 5.954513541e+01 5.954513521e+01 2.32 5.573304602e+01 5.573304582e+01 2.34 5.213292720e+01 5.213292691e+01 2.36 4.873716318e+01 4.873716292e+01 2.38 4.553814387e+01 4.553814370e+01 2.40 4.252788335e+01 4.252788309e+01 2.42 3.969775721e+01 3.969775700e+01 2.44 3.703842973e+01 3.703842949e+01 2.46 3.453988506e+01 3.453988493e+01 2.48 3.219150676e+01 3.219150663e+01 2.50 2.998221046e+01 2.998221034e+01 2.52 2.790063659e+01 2.790063647e+01 2.54 2.593541311e+01 2.593541300e+01 2.56 2.407548841e+01 2.407548830e+01 2.58 2.231052217e+01 2.231052206e+01 2.60 2.063130175e+01 2.063130172e+01 2.62 1.903012590e+01 1.903012587e+01 2.64 1.750107348e+01 1.750107346e+01 2.66 1.604006612e+01 1.604006609e+01 2.68 1.464466342e+01 1.464466339e+01 2.70 1.331361296e+01 1.331361294e+01 2.72 1.204629482e+01 1.204629480e+01 2.74 1.084226947e+01 1.084226943e+01 2.76 9.701059166e+00 9.701059132e+00 2.78 8.622106754e+00 8.622106722e+00 2.80 7.604780145e+00 7.604780115e+00 2.82 6.648368364e+00 6.648368335e+00 2.84 5.752073716e+00 5.752073689e+00 2.86 4.915004055e+00 4.915004031e+00 2.88 4.136165842e+00 4.136165810e+00 2.90 3.414456558e+00 3.414456559e+00 2.92 2.748660364e+00 2.748660336e+00 2.94 2.137442797e+00 2.137442772e+00 2.96 1.579347514e+00 1.579347509e+00 2.98 1.072794106e+00 1.072794123e+00 3.00 6.160782190e-01 6.160782193e-01 3.02 2.073732056e-01 2.073732080e-01 3.04 -1.552647479e-01 -1.552647457e-01 3.06 -4.738910231e-01 -4.738910211e-01 3.08 -7.506620915e-01 -7.506620897e-01 3.10 -9.878230130e-01 -9.878230115e-01 3.12 -1.187691672e+00 -1.187691671e+00 3.14 -1.352640050e+00 -1.352640049e+00 3.16 -1.485072878e+00 -1.485072878e+00 3.18 -1.587404377e+00 -1.587404377e+00 3.20 -1.662034142e+00 -1.662034141e+00 3.22 -1.711323852e+00 -1.711323851e+00 3.24 -1.737576900e+00 -1.737576900e+00 3.26 -1.743023476e+00 -1.743023476e+00 3.28 -1.729813665e+00 -1.729813665e+00 3.30 -1.700020419e+00 -1.700020419e+00 3.32 -1.655652458e+00 -1.655652458e+00 3.34 -1.598674064e+00 -1.598674064e+00 3.36 -1.531025008e+00 -1.531025008e+00 3.38 -1.454631293e+00 -1.454631293e+00 3.40 -1.371399138e+00 -1.371399138e+00 3.42 -1.283192158e+00 -1.283192158e+00 3.44 -1.191800457e+00 -1.191800457e+00 3.46 -1.098911467e+00 -1.098911467e+00 3.48 -1.006085047e+00 -1.006085047e+00 3.50 -9.147308090e-01 -9.147308089e-01 3.52 -8.260869563e-01 -8.260869563e-01 3.54 -7.412013815e-01 -7.412013815e-01 3.56 -6.609161599e-01 -6.609161599e-01 3.58 -5.858568046e-01 -5.858568046e-01 3.60 -5.164278677e-01 -5.164278677e-01 3.62 -4.528166575e-01 -4.528166575e-01 3.64 -3.950069135e-01 -3.950069135e-01 3.66 -3.428040338e-01 -3.428040338e-01 3.68 -2.958726601e-01 -2.958726601e-01 3.70 -2.537857349e-01 -2.537857349e-01 3.72 -2.160813403e-01 -2.160813403e-01 3.74 -1.823198852e-01 -1.823198852e-01 3.76 -1.521306971e-01 -1.521306971e-01 3.78 -1.252363214e-01 -1.252363214e-01 3.80 -1.014479526e-01 -1.014479526e-01 3.82 -8.063683651e-02 -8.063683651e-02 3.84 -6.269738711e-02 -6.269738711e-02 3.86 -4.751711131e-02 -4.751711131e-02 3.88 -3.495698953e-02 -3.495698953e-02 3.90 -2.483965832e-02 -2.483965832e-02 3.92 -1.694504360e-02 -1.694504360e-02 3.94 -1.101348561e-02 -1.101348561e-02 3.96 -6.754700741e-03 -6.754700741e-03 3.98 -3.860984197e-03 -3.860984197e-03 4.00 -2.023700408e-03 -2.023700408e-03 4.02 -9.517793777e-04 -9.517793777e-04 4.04 -3.899597432e-04 -3.899597432e-04 4.06 -1.335347453e-04 -1.335347453e-04 4.08 -3.599431080e-05 -3.599431080e-05 4.10 -6.980082722e-06 -6.980082722e-06 4.12 -8.452617759e-07 -8.452617759e-07 4.14 -5.046547717e-08 -5.046547717e-08 4.16 -9.699529566e-10 -9.699529566e-10 4.18 -2.552363787e-12 -2.552363787e-12 4.20 -1.239681067e-16 -1.239681067e-16 4.22 -2.598250037e-25 -2.598250037e-25 4.24 -9.240118089e-52 -9.240118089e-52 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