# 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 = HgSe2Te # 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 1.897391728e+04 1.897391734e+04 0.96 1.666591625e+04 1.666591632e+04 0.98 1.467916877e+04 1.467916883e+04 1.00 1.296879245e+04 1.296879251e+04 1.02 1.149612172e+04 1.149612176e+04 1.04 1.022765156e+04 1.022765160e+04 1.06 9.130877073e+03 9.130877107e+03 1.08 8.174636910e+03 8.174636941e+03 1.10 7.332515792e+03 7.332515821e+03 1.12 6.584604151e+03 6.584604178e+03 1.14 5.917542598e+03 5.917542622e+03 1.16 5.321804437e+03 5.321804457e+03 1.18 4.788982642e+03 4.788982660e+03 1.20 4.311394414e+03 4.311394429e+03 1.22 3.882227134e+03 3.882227148e+03 1.24 3.495874045e+03 3.495874059e+03 1.26 3.148034405e+03 3.148034417e+03 1.28 2.835424948e+03 2.835424959e+03 1.30 2.555576460e+03 2.555576470e+03 1.32 2.306404723e+03 2.306404732e+03 1.34 2.085758668e+03 2.085758676e+03 1.36 1.891287592e+03 1.891287600e+03 1.38 1.720380302e+03 1.720380310e+03 1.40 1.570150537e+03 1.570150543e+03 1.42 1.437550137e+03 1.437550143e+03 1.44 1.319575390e+03 1.319575393e+03 1.46 1.213487416e+03 1.213487413e+03 1.48 1.116975287e+03 1.116975278e+03 1.50 1.028229839e+03 1.028229845e+03 1.52 9.459415163e+02 9.459415183e+02 1.54 8.692477837e+02 8.692477835e+02 1.56 7.976422162e+02 7.976422064e+02 1.58 7.308520919e+02 7.308520949e+02 1.60 6.687273992e+02 6.687274019e+02 1.62 6.111595176e+02 6.111595201e+02 1.64 5.580366811e+02 5.580366834e+02 1.66 5.092322710e+02 5.092322731e+02 1.68 4.646028583e+02 4.646028602e+02 1.70 4.239874962e+02 4.239874980e+02 1.72 3.872087127e+02 3.872087142e+02 1.74 3.540740218e+02 3.540740227e+02 1.76 3.243752578e+02 3.243752589e+02 1.78 2.978842128e+02 2.978842144e+02 1.80 2.743462164e+02 2.743462174e+02 1.82 2.534766058e+02 2.534766062e+02 1.84 2.349640719e+02 2.349640727e+02 1.86 2.184812285e+02 2.184812293e+02 1.88 2.037018403e+02 2.037018408e+02 1.90 1.903226436e+02 1.903226441e+02 1.92 1.780832355e+02 1.780832360e+02 1.94 1.667745196e+02 1.667745201e+02 1.96 1.562326532e+02 1.562326537e+02 1.98 1.463304597e+02 1.463304601e+02 2.00 1.369777043e+02 1.369777047e+02 2.02 1.281213108e+02 1.281213111e+02 2.04 1.197354279e+02 1.197354283e+02 2.06 1.118065796e+02 1.118065799e+02 2.08 1.043240338e+02 1.043240342e+02 2.10 9.727659750e+01 9.727659779e+01 2.12 9.065191288e+01 9.065191316e+01 2.14 8.443632474e+01 8.443632501e+01 2.16 7.861483132e+01 7.861483138e+01 2.18 7.317108426e+01 7.317108443e+01 2.20 6.808745565e+01 6.808745571e+01 2.22 6.334518106e+01 6.334518111e+01 2.24 5.892458545e+01 5.892458568e+01 2.26 5.480538102e+01 5.480538107e+01 2.28 5.096700714e+01 5.096700728e+01 2.30 4.738896429e+01 4.738896443e+01 2.32 4.405107907e+01 4.405107920e+01 2.34 4.093366558e+01 4.093366578e+01 2.36 3.801761468e+01 3.801761483e+01 2.38 3.528453063e+01 3.528453073e+01 2.40 3.271704982e+01 3.271704998e+01 2.42 3.029934308e+01 3.029934318e+01 2.44 2.801762925e+01 2.801762940e+01 2.46 2.586049096e+01 2.586049103e+01 2.48 2.381884372e+01 2.381884378e+01 2.50 2.188551835e+01 2.188551841e+01 2.52 2.005458756e+01 2.005458762e+01 2.54 1.832073899e+01 1.832073905e+01 2.56 1.667897704e+01 1.667897709e+01 2.58 1.512466450e+01 1.512466455e+01 2.60 1.365368760e+01 1.365368759e+01 2.62 1.226259031e+01 1.226259031e+01 2.64 1.094864146e+01 1.094864146e+01 2.66 9.709811033e+00 9.709811031e+00 2.68 8.544641045e+00 8.544641044e+00 2.70 7.452030381e+00 7.452030381e+00 2.72 6.430998010e+00 6.430998011e+00 2.74 5.480507397e+00 5.480507416e+00 2.76 4.599392349e+00 4.599392368e+00 2.78 3.786348542e+00 3.786348559e+00 2.80 3.039934459e+00 3.039934475e+00 2.82 2.358565335e+00 2.358565350e+00 2.84 1.740505672e+00 1.740505686e+00 2.86 1.183862853e+00 1.183862866e+00 2.88 6.865822643e-01 6.865822769e-01 2.90 2.464442500e-01 2.464442439e-01 2.92 -1.389368431e-01 -1.389368315e-01 2.94 -4.721109709e-01 -4.721109599e-01 2.96 -7.557879840e-01 -7.557879829e-01 2.98 -9.928298134e-01 -9.928298233e-01 3.00 -1.186239009e+00 -1.186239010e+00 3.02 -1.339143173e+00 -1.339143175e+00 3.04 -1.454775057e+00 -1.454775058e+00 3.06 -1.536447929e+00 -1.536447930e+00 3.08 -1.587526164e+00 -1.587526165e+00 3.10 -1.611391068e+00 -1.611391068e+00 3.12 -1.611402270e+00 -1.611402270e+00 3.14 -1.590855363e+00 -1.590855364e+00 3.16 -1.552936961e+00 -1.552936961e+00 3.18 -1.500678980e+00 -1.500678980e+00 3.20 -1.436914679e+00 -1.436914679e+00 3.22 -1.364239816e+00 -1.364239816e+00 3.24 -1.284983013e+00 -1.284983013e+00 3.26 -1.201189760e+00 -1.201189760e+00 3.28 -1.114624006e+00 -1.114624006e+00 3.30 -1.026789220e+00 -1.026789220e+00 3.32 -9.389666975e-01 -9.389666975e-01 3.34 -8.522627707e-01 -8.522627707e-01 3.36 -7.676506604e-01 -7.676506604e-01 3.38 -6.859916596e-01 -6.859916596e-01 3.40 -6.080297434e-01 -6.080297434e-01 3.42 -5.343716311e-01 -5.343716311e-01 3.44 -4.654746565e-01 -4.654746565e-01 3.46 -4.016532421e-01 -4.016532421e-01 3.48 -3.430974569e-01 -3.430974569e-01 3.50 -2.898949289e-01 -2.898949289e-01 3.52 -2.420511046e-01 -2.420511046e-01 3.54 -1.995039251e-01 -1.995039251e-01 3.56 -1.621301078e-01 -1.621301078e-01 3.58 -1.297431859e-01 -1.297431859e-01 3.60 -1.020878755e-01 -1.020878755e-01 3.62 -7.883882330e-02 -7.883882330e-02 3.64 -5.961075857e-02 -5.961075857e-02 3.66 -4.398062257e-02 -4.398062257e-02 3.68 -3.151514471e-02 -3.151514471e-02 3.70 -2.179490142e-02 -2.179490142e-02 3.72 -1.442763390e-02 -1.442763390e-02 3.74 -9.047865543e-03 -9.047865543e-03 3.76 -5.307006055e-03 -5.307006055e-03 3.78 -2.865016489e-03 -2.865016489e-03 3.80 -1.394013410e-03 -1.394013410e-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