# 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 = Hg2SeZn # 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 1.556165512e+04 1.556165516e+04 0.90 1.359174171e+04 1.359174175e+04 0.92 1.189794013e+04 1.189794016e+04 0.94 1.044016478e+04 1.044016482e+04 0.96 9.186538209e+03 9.186538235e+03 0.98 8.108329366e+03 8.108329390e+03 1.00 7.179268420e+03 7.179268443e+03 1.02 6.375349129e+03 6.375349150e+03 1.04 5.675002605e+03 5.675002624e+03 1.06 5.059343278e+03 5.059343296e+03 1.08 4.512912274e+03 4.512912290e+03 1.10 4.025680575e+03 4.025680590e+03 1.12 3.592091839e+03 3.592091851e+03 1.14 3.207974992e+03 3.207975005e+03 1.16 2.868830422e+03 2.868830432e+03 1.18 2.569598809e+03 2.569598819e+03 1.20 2.305034258e+03 2.305034266e+03 1.22 2.070389081e+03 2.070389089e+03 1.24 1.862101440e+03 1.862101447e+03 1.26 1.677762573e+03 1.677762580e+03 1.28 1.515364646e+03 1.515364653e+03 1.30 1.372749022e+03 1.372749028e+03 1.32 1.247530643e+03 1.247530648e+03 1.34 1.137243726e+03 1.137243731e+03 1.36 1.039546442e+03 1.039546447e+03 1.38 9.523760109e+02 9.523760138e+02 1.40 8.739418559e+02 8.739418578e+02 1.42 8.026205000e+02 8.026205025e+02 1.44 7.369933246e+02 7.369933287e+02 1.46 6.760103859e+02 6.760103880e+02 1.48 6.190693184e+02 6.190693189e+02 1.50 5.659133830e+02 5.659133878e+02 1.52 5.164380439e+02 5.164380463e+02 1.54 4.705645138e+02 4.705645162e+02 1.56 4.282017659e+02 4.282017680e+02 1.58 3.892425660e+02 3.892425681e+02 1.60 3.535646854e+02 3.535646873e+02 1.62 3.210327360e+02 3.210327378e+02 1.64 2.914995397e+02 2.914995410e+02 1.66 2.648059206e+02 2.648059218e+02 1.68 2.407791346e+02 2.407791360e+02 1.70 2.192326468e+02 2.192326481e+02 1.72 1.999704768e+02 1.999704781e+02 1.74 1.827954729e+02 1.827954738e+02 1.76 1.675173782e+02 1.675173793e+02 1.78 1.539552726e+02 1.539552735e+02 1.80 1.419311351e+02 1.419311359e+02 1.82 1.312596737e+02 1.312596745e+02 1.84 1.217455906e+02 1.217455913e+02 1.86 1.131910681e+02 1.131910688e+02 1.88 1.054094017e+02 1.054094023e+02 1.90 9.824137737e+01 9.824137801e+01 1.92 9.156881954e+01 9.156882001e+01 1.94 8.531756254e+01 8.531756299e+01 1.96 7.944678500e+01 7.944678542e+01 1.98 7.393282879e+01 7.393282919e+01 2.00 6.875821504e+01 6.875821542e+01 2.02 6.390706817e+01 6.390706852e+01 2.04 5.936414139e+01 5.936414173e+01 2.06 5.511501055e+01 5.511501065e+01 2.08 5.114613404e+01 5.114613424e+01 2.10 4.744453908e+01 4.744453917e+01 2.12 4.399720551e+01 4.399720559e+01 2.14 4.079049923e+01 4.079049948e+01 2.16 3.780994117e+01 3.780994125e+01 2.18 3.504028044e+01 3.504028059e+01 2.20 3.246572434e+01 3.246572452e+01 2.22 3.007024628e+01 3.007024634e+01 2.24 2.783799544e+01 2.783799562e+01 2.26 2.575375571e+01 2.575375586e+01 2.28 2.380341966e+01 2.380341982e+01 2.30 2.197436622e+01 2.197436632e+01 2.32 2.025563986e+01 2.025563995e+01 2.34 1.863786968e+01 1.863786976e+01 2.36 1.711297035e+01 1.711297043e+01 2.38 1.567381557e+01 1.567381565e+01 2.40 1.431409915e+01 1.431409923e+01 2.42 1.302842779e+01 1.302842786e+01 2.44 1.181247940e+01 1.181247947e+01 2.46 1.066306298e+01 1.066306300e+01 2.48 9.578015022e+00 9.578015042e+00 2.50 8.555933046e+00 8.555933066e+00 2.52 7.595815607e+00 7.595815626e+00 2.54 6.696742748e+00 6.696742767e+00 2.56 5.857705107e+00 5.857705126e+00 2.58 5.077568891e+00 5.077568909e+00 2.60 4.355081316e+00 4.355081340e+00 2.62 3.688866959e+00 3.688866982e+00 2.64 3.077418897e+00 3.077418918e+00 2.66 2.519090926e+00 2.519090946e+00 2.68 2.012091370e+00 2.012091389e+00 2.70 1.554479058e+00 1.554479075e+00 2.72 1.144161969e+00 1.144161986e+00 2.74 7.788991417e-01 7.788991688e-01 2.76 4.563061509e-01 4.563061601e-01 2.78 1.738656264e-01 1.738656353e-01 2.80 -7.105747028e-02 -7.105746165e-02 2.82 -2.811944231e-01 -2.811944139e-01 2.84 -4.593447404e-01 -4.593447429e-01 2.86 -6.083412282e-01 -6.083412207e-01 2.88 -7.310077071e-01 -7.310077074e-01 2.90 -8.301103039e-01 -8.301103041e-01 2.92 -9.083034601e-01 -9.083034602e-01 2.94 -9.680736658e-01 -9.680736659e-01 2.96 -1.011685618e+00 -1.011685618e+00 2.98 -1.041137720e+00 -1.041137720e+00 3.00 -1.058135862e+00 -1.058135862e+00 3.02 -1.064095124e+00 -1.064095124e+00 3.04 -1.060176644e+00 -1.060176644e+00 3.06 -1.047359197e+00 -1.047359197e+00 3.08 -1.026531296e+00 -1.026531296e+00 3.10 -9.985742066e-01 -9.985742066e-01 3.12 -9.644016692e-01 -9.644016692e-01 3.14 -9.249432443e-01 -9.249432443e-01 3.16 -8.810980796e-01 -8.810980796e-01 3.18 -8.337014174e-01 -8.337014174e-01 3.20 -7.835163624e-01 -7.835163624e-01 3.22 -7.312386931e-01 -7.312386931e-01 3.24 -6.775071125e-01 -6.775071125e-01 3.26 -6.229170603e-01 -6.229170603e-01 3.28 -5.680361787e-01 -5.680361787e-01 3.30 -5.134185010e-01 -5.134185010e-01 3.32 -4.596137860e-01 -4.596137860e-01 3.34 -4.071688155e-01 -4.071688155e-01 3.36 -3.566194226e-01 -3.566194226e-01 3.38 -3.084752246e-01 -3.084752246e-01 3.40 -2.632017736e-01 -2.632017736e-01 3.42 -2.212047379e-01 -2.212047379e-01 3.44 -1.828176501e-01 -1.828176501e-01 3.46 -1.482921047e-01 -1.482921047e-01 3.48 -1.177894063e-01 -1.177894063e-01 3.50 -9.137380428e-02 -9.137380428e-02 3.52 -6.900800140e-02 -6.900800140e-02 3.54 -5.055183573e-02 -5.055183573e-02 3.56 -3.576519602e-02 -3.576519602e-02 3.58 -2.431632939e-02 -2.431632939e-02 3.60 -1.579663341e-02 -1.579663341e-02 3.62 -9.742630568e-03 -9.742630568e-03 3.64 -5.664897100e-03 -5.664897100e-03 3.66 -3.082091287e-03 -3.082091287e-03 3.68 -1.555964826e-03 -1.555964826e-03 3.70 -7.209610288e-04 -7.209610288e-04 3.72 -3.011457383e-04 -3.011457383e-04 3.74 -1.097226168e-04 -1.097226168e-04 3.76 -3.294492398e-05 -3.294492398e-05 3.78 -7.467943735e-06 -7.467943735e-06 3.80 -1.123765615e-06 -1.123765615e-06 3.82 -9.175944901e-08 -9.175944901e-08 3.84 -2.856711708e-09 -2.856711708e-09 3.86 -1.703314006e-11 -1.703314006e-11 3.88 -4.132729198e-15 -4.132729198e-15 3.90 -5.193287909e-22 -5.193287909e-22 3.92 -2.095318959e-40 -2.095318959e-40 3.94 -7.309167291e-242 -7.309167291e-242 3.96 0.000000000e+00 0.000000000e+00 3.98 0.000000000e+00 0.000000000e+00 4.00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 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 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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