# 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 = Cd2HgSe # 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 1.805929683e+04 1.805929685e+04 0.90 1.578129701e+04 1.578129703e+04 0.92 1.382162249e+04 1.382162250e+04 0.94 1.212603712e+04 1.212603713e+04 0.96 1.065881016e+04 1.065881018e+04 0.98 9.391664307e+03 9.391664317e+03 1.00 8.297854471e+03 8.297854481e+03 1.02 7.352955268e+03 7.352955277e+03 1.04 6.535570654e+03 6.535570662e+03 1.06 5.825342653e+03 5.825342660e+03 1.08 5.203016299e+03 5.203016306e+03 1.10 4.651484833e+03 4.651484839e+03 1.12 4.158016817e+03 4.158016821e+03 1.14 3.715967155e+03 3.715967160e+03 1.16 3.322018348e+03 3.322018352e+03 1.18 2.973084143e+03 2.973084146e+03 1.20 2.665451280e+03 2.665451283e+03 1.22 2.394644975e+03 2.394644978e+03 1.24 2.155709772e+03 2.155709775e+03 1.26 1.943942236e+03 1.943942239e+03 1.28 1.755701337e+03 1.755701339e+03 1.30 1.588525666e+03 1.588525668e+03 1.32 1.440453872e+03 1.440453873e+03 1.34 1.309558401e+03 1.309558403e+03 1.36 1.193889660e+03 1.193889661e+03 1.38 1.091483989e+03 1.091483990e+03 1.40 1.000381963e+03 1.000381964e+03 1.42 9.187412874e+02 9.187412879e+02 1.44 8.449722728e+02 8.449722741e+02 1.46 7.777297892e+02 7.777297897e+02 1.48 7.158320749e+02 7.158320747e+02 1.50 6.583098902e+02 6.583098917e+02 1.52 6.045225939e+02 6.045225948e+02 1.54 5.541570576e+02 5.541570584e+02 1.56 5.070791559e+02 5.070791567e+02 1.58 4.631976871e+02 4.631976879e+02 1.60 4.224204946e+02 4.224204953e+02 1.62 3.846508672e+02 3.846508678e+02 1.64 3.497910077e+02 3.497910082e+02 1.66 3.177434109e+02 3.177434113e+02 1.68 2.884080402e+02 2.884080408e+02 1.70 2.616768540e+02 2.616768546e+02 1.72 2.374301220e+02 2.374301225e+02 1.74 2.155365672e+02 2.155365676e+02 1.76 1.958551277e+02 1.958551281e+02 1.78 1.782365232e+02 1.782365236e+02 1.80 1.625249747e+02 1.625249750e+02 1.82 1.485611548e+02 1.485611551e+02 1.84 1.361852717e+02 1.361852720e+02 1.86 1.252366906e+02 1.252366909e+02 1.88 1.155494265e+02 1.155494267e+02 1.90 1.069491402e+02 1.069491404e+02 1.92 9.925702491e+01 9.925702506e+01 1.94 9.229995026e+01 9.229995039e+01 1.96 8.592485249e+01 8.592485260e+01 1.98 8.001398184e+01 8.001398193e+01 2.00 7.449313741e+01 7.449313749e+01 2.02 6.932506889e+01 6.932506895e+01 2.04 6.449208441e+01 6.449208446e+01 2.06 5.998223750e+01 5.998223751e+01 2.08 5.578393244e+01 5.578393246e+01 2.10 5.188443952e+01 5.188443953e+01 2.12 4.826962985e+01 4.826962985e+01 2.14 4.492395070e+01 4.492395069e+01 2.16 4.183047044e+01 4.183047044e+01 2.18 3.897101320e+01 3.897101319e+01 2.20 3.632639822e+01 3.632639819e+01 2.22 3.387681641e+01 3.387681640e+01 2.24 3.160233993e+01 3.160233989e+01 2.26 2.948356102e+01 2.948356098e+01 2.28 2.750228637e+01 2.750228632e+01 2.30 2.564218683e+01 2.564218680e+01 2.32 2.388924688e+01 2.388924685e+01 2.34 2.223186484e+01 2.223186481e+01 2.36 2.066056229e+01 2.066056227e+01 2.38 1.916745290e+01 1.916745288e+01 2.40 1.774578993e+01 1.774578991e+01 2.42 1.638983622e+01 1.638983619e+01 2.44 1.509499295e+01 1.509499293e+01 2.46 1.385792549e+01 1.385792549e+01 2.48 1.267651488e+01 1.267651487e+01 2.50 1.154960659e+01 1.154960658e+01 2.52 1.047662667e+01 1.047662666e+01 2.54 9.457212460e+00 9.457212455e+00 2.56 8.490995644e+00 8.490995638e+00 2.58 7.577543640e+00 7.577543634e+00 2.60 6.716359733e+00 6.716359724e+00 2.62 5.906879322e+00 5.906879313e+00 2.64 5.148461313e+00 5.148461305e+00 2.66 4.440378887e+00 4.440378879e+00 2.68 3.781810661e+00 3.781810653e+00 2.70 3.171832226e+00 3.171832218e+00 2.72 2.609408247e+00 2.609408240e+00 2.74 2.093385220e+00 2.093385210e+00 2.76 1.622485707e+00 1.622485704e+00 2.78 1.195302858e+00 1.195302855e+00 2.80 8.102974466e-01 8.102974439e-01 2.82 4.657963931e-01 4.657963897e-01 2.84 1.599936150e-01 1.599936171e-01 2.86 -1.090459935e-01 -1.090459962e-01 2.88 -3.433797012e-01 -3.433797010e-01 2.90 -5.451760304e-01 -5.451760302e-01 2.92 -7.166993062e-01 -7.166993061e-01 2.94 -8.602895749e-01 -8.602895748e-01 2.96 -9.783370125e-01 -9.783370123e-01 2.98 -1.073250768e+00 -1.073250768e+00 3.00 -1.147422263e+00 -1.147422262e+00 3.02 -1.203183512e+00 -1.203183512e+00 3.04 -1.242761796e+00 -1.242761796e+00 3.06 -1.268233047e+00 -1.268233047e+00 3.08 -1.281477687e+00 -1.281477687e+00 3.10 -1.284144105e+00 -1.284144105e+00 3.12 -1.277626228e+00 -1.277626228e+00 3.14 -1.263061876e+00 -1.263061876e+00 3.16 -1.241356749e+00 -1.241356749e+00 3.18 -1.213233666e+00 -1.213233666e+00 3.20 -1.179298060e+00 -1.179298060e+00 3.22 -1.140101539e+00 -1.140101539e+00 3.24 -1.096182878e+00 -1.096182878e+00 3.26 -1.048078237e+00 -1.048078237e+00 3.28 -9.963150685e-01 -9.963150685e-01 3.30 -9.414132061e-01 -9.414132061e-01 3.32 -8.838990956e-01 -8.838990956e-01 3.34 -8.243223151e-01 -8.243223151e-01 3.36 -7.632651113e-01 -7.632651113e-01 3.38 -7.013414409e-01 -7.013414409e-01 3.40 -6.391863570e-01 -6.391863570e-01 3.42 -5.774404090e-01 -5.774404090e-01 3.44 -5.167346840e-01 -5.167346840e-01 3.46 -4.576789929e-01 -4.576789929e-01 3.48 -4.008519792e-01 -4.008519792e-01 3.50 -3.467913546e-01 -3.467913546e-01 3.52 -2.959836945e-01 -2.959836945e-01 3.54 -2.488538876e-01 -2.488538876e-01 3.56 -2.057544888e-01 -2.057544888e-01 3.58 -1.669553109e-01 -1.669553109e-01 3.60 -1.326337013e-01 -1.326337013e-01 3.62 -1.028660868e-01 -1.028660868e-01 3.64 -7.762154704e-02 -7.762154704e-02 3.66 -5.675838540e-02 -5.675838540e-02 3.68 -4.002489821e-02 -4.002489821e-02 3.70 -2.706574577e-02 -2.706574577e-02 3.72 -1.743540122e-02 -1.743540122e-02 3.74 -1.061991890e-02 -1.061991890e-02 3.76 -6.067459703e-03 -6.067459703e-03 3.78 -3.226348020e-03 -3.226348020e-03 3.80 -1.586785452e-03 -1.586785452e-03 3.82 -7.191209701e-04 -7.191209701e-04 3.84 -2.992364178e-04 -2.992364178e-04 3.86 -1.127787230e-04 -1.127787230e-04 3.88 -3.698375557e-05 -3.698375557e-05 3.90 -9.791316853e-06 -9.791316853e-06 3.92 -1.883635849e-06 -1.883635849e-06 3.94 -2.278738918e-07 -2.278738918e-07 3.96 -1.378476107e-08 -1.378476107e-08 3.98 -2.774037225e-10 -2.774037225e-10 4.00 -8.302804657e-13 -8.302804657e-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 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