# 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 = Se2TeZn # 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 1.887376502e+04 1.887376504e+04 0.96 1.658548972e+04 1.658548974e+04 0.98 1.462180305e+04 1.462180307e+04 1.00 1.293444985e+04 1.293444986e+04 1.02 1.147933213e+04 1.147933214e+04 1.04 1.021871408e+04 1.021871409e+04 1.06 9.121829191e+03 9.121829201e+03 1.08 8.162563333e+03 8.162563342e+03 1.10 7.318391808e+03 7.318391816e+03 1.12 6.570460266e+03 6.570460273e+03 1.14 5.903713632e+03 5.903713639e+03 1.16 5.306307443e+03 5.306307448e+03 1.18 4.768930461e+03 4.768930466e+03 1.20 4.285125623e+03 4.285125628e+03 1.22 3.850300105e+03 3.850300110e+03 1.24 3.460308186e+03 3.460308192e+03 1.26 3.111227719e+03 3.111227723e+03 1.28 2.799678710e+03 2.799678714e+03 1.30 2.522892061e+03 2.522892065e+03 1.32 2.278252279e+03 2.278252282e+03 1.34 2.062820868e+03 2.062820871e+03 1.36 1.873268334e+03 1.873268337e+03 1.38 1.706014846e+03 1.706014849e+03 1.40 1.557520396e+03 1.557520399e+03 1.42 1.424651615e+03 1.424651617e+03 1.44 1.304890984e+03 1.304890988e+03 1.46 1.196282888e+03 1.196282891e+03 1.48 1.097233233e+03 1.097233237e+03 1.50 1.006337556e+03 1.006337559e+03 1.52 9.224182258e+02 9.224182285e+02 1.54 8.446387458e+02 8.446387484e+02 1.56 7.725014547e+02 7.725014576e+02 1.58 7.057350447e+02 7.057350458e+02 1.60 6.441791377e+02 6.441791387e+02 1.62 5.876991454e+02 5.876991464e+02 1.64 5.361390853e+02 5.361390862e+02 1.66 4.893089079e+02 4.893089088e+02 1.68 4.469834980e+02 4.469834988e+02 1.70 4.089038340e+02 4.089038348e+02 1.72 3.747795187e+02 3.747795194e+02 1.74 3.442923784e+02 3.442923790e+02 1.76 3.171008233e+02 3.171008240e+02 1.78 2.928457674e+02 2.928457681e+02 1.80 2.711614901e+02 2.711614908e+02 1.82 2.516956995e+02 2.516956998e+02 1.84 2.341361066e+02 2.341361072e+02 1.86 2.182288071e+02 2.182288077e+02 1.88 2.037724411e+02 2.037724415e+02 1.90 1.905912355e+02 1.905912359e+02 1.92 1.785125008e+02 1.785125013e+02 1.94 1.673637510e+02 1.673637514e+02 1.96 1.569826184e+02 1.569826187e+02 1.98 1.472310700e+02 1.472310704e+02 2.00 1.380073678e+02 1.380073681e+02 2.02 1.292488333e+02 1.292488335e+02 2.04 1.209226176e+02 1.209226179e+02 2.06 1.130112680e+02 1.130112682e+02 2.08 1.055032205e+02 1.055032207e+02 2.10 9.838925830e+01 9.838925851e+01 2.12 9.166099648e+01 9.166099668e+01 2.14 8.530985370e+01 8.530985389e+01 2.16 7.932645327e+01 7.932645333e+01 2.18 7.370040302e+01 7.370040313e+01 2.20 6.842020711e+01 6.842020717e+01 2.22 6.347319797e+01 6.347319802e+01 2.24 5.884549756e+01 5.884549771e+01 2.26 5.452201400e+01 5.452201405e+01 2.28 5.048648449e+01 5.048648458e+01 2.30 4.672158851e+01 4.672158860e+01 2.32 4.320913917e+01 4.320913925e+01 2.34 3.993037569e+01 3.993037580e+01 2.36 3.686636675e+01 3.686636687e+01 2.38 3.399852276e+01 3.399852283e+01 2.40 3.130919283e+01 3.130919293e+01 2.42 2.878228035e+01 2.878228045e+01 2.44 2.640377765e+01 2.640377774e+01 2.46 2.416207823e+01 2.416207829e+01 2.48 2.204793696e+01 2.204793701e+01 2.50 2.005404099e+01 2.005404105e+01 2.52 1.817432466e+01 1.817432471e+01 2.54 1.640333421e+01 1.640333426e+01 2.56 1.473592456e+01 1.473592460e+01 2.58 1.316729614e+01 1.316729618e+01 2.60 1.169315266e+01 1.169315268e+01 2.62 1.030982483e+01 1.030982486e+01 2.64 9.014324521e+00 9.014324542e+00 2.66 7.804307523e+00 7.804307543e+00 2.68 6.677932913e+00 6.677932931e+00 2.70 5.633640793e+00 5.633640810e+00 2.72 4.669913640e+00 4.669913656e+00 2.74 3.785102546e+00 3.785102557e+00 2.76 2.977355766e+00 2.977355776e+00 2.78 2.244612177e+00 2.244612186e+00 2.80 1.584604125e+00 1.584604134e+00 2.82 9.948542974e-01 9.948543053e-01 2.84 4.726727935e-01 4.726728007e-01 2.86 1.515721189e-02 1.515721836e-02 2.88 -3.808034864e-01 -3.808034723e-01 2.90 -7.185211701e-01 -7.185211612e-01 2.92 -1.001495278e+00 -1.001495267e+00 2.94 -1.233394563e+00 -1.233394553e+00 2.96 -1.418032819e+00 -1.418032813e+00 2.98 -1.559338288e+00 -1.559338286e+00 3.00 -1.661316387e+00 -1.661316383e+00 3.02 -1.728006019e+00 -1.728006019e+00 3.04 -1.763429671e+00 -1.763429671e+00 3.06 -1.771538951e+00 -1.771538950e+00 3.08 -1.756156650e+00 -1.756156649e+00 3.10 -1.720918898e+00 -1.720918898e+00 3.12 -1.669221370e+00 -1.669221370e+00 3.14 -1.604175131e+00 -1.604175131e+00 3.16 -1.528578736e+00 -1.528578736e+00 3.18 -1.444913197e+00 -1.444913197e+00 3.20 -1.355364408e+00 -1.355364408e+00 3.22 -1.261872063e+00 -1.261872063e+00 3.24 -1.166194652e+00 -1.166194652e+00 3.26 -1.069968867e+00 -1.069968867e+00 3.28 -9.747362999e-01 -9.747362999e-01 3.30 -8.819215489e-01 -8.819215489e-01 3.32 -7.927756022e-01 -7.927756022e-01 3.34 -7.083214709e-01 -7.083214709e-01 3.36 -6.293254104e-01 -6.293254104e-01 3.38 -5.562886852e-01 -5.562886852e-01 3.40 -4.894513790e-01 -4.894513790e-01 3.42 -4.288076267e-01 -4.288076267e-01 3.44 -3.741339443e-01 -3.741339443e-01 3.46 -3.250318459e-01 -3.250318459e-01 3.48 -2.809844778e-01 -2.809844778e-01 3.50 -2.414243991e-01 -2.414243991e-01 3.52 -2.058057969e-01 -2.058057969e-01 3.54 -1.736699315e-01 -1.736699315e-01 3.56 -1.446892614e-01 -1.446892614e-01 3.58 -1.186768015e-01 -1.186768015e-01 3.60 -9.555624803e-02 -9.555624803e-02 3.62 -7.530474983e-02 -7.530474983e-02 3.64 -5.789428692e-02 -5.789428692e-02 3.66 -4.325441227e-02 -4.325441227e-02 3.68 -3.125876537e-02 -3.125876537e-02 3.70 -2.172399751e-02 -2.172399751e-02 3.72 -1.441368705e-02 -1.441368705e-02 3.74 -9.046195268e-03 -9.046195268e-03 3.76 -5.306912820e-03 -5.306912820e-03 3.78 -2.865015019e-03 -2.865015019e-03 3.80 -1.394013408e-03 -1.394013408e-03 3.82 -5.941416773e-04 -5.941416773e-04 3.84 -2.131260930e-04 -2.131260930e-04 3.86 -6.072522206e-05 -6.072522206e-05 3.88 -1.259705733e-05 -1.259705733e-05 3.90 -1.658403533e-06 -1.658403533e-06 3.92 -1.100920574e-07 -1.100920574e-07 3.94 -2.429766757e-09 -2.429766757e-09 3.96 -7.693449918e-12 -7.693449918e-12 3.98 -4.789159344e-16 -4.789159344e-16 4.00 -1.307674533e-24 -1.307674533e-24 4.02 -1.404561185e-51 -1.404561185e-51 4.04 0.000000000e+00 0.000000000e+00 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 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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