# 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 = HgTeZn2 # 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 1.175153425e+04 1.175153426e+04 0.96 1.031976100e+04 1.031976101e+04 0.98 9.086652007e+03 9.086652017e+03 1.00 8.021567996e+03 8.021568005e+03 1.02 7.102429385e+03 7.102429392e+03 1.04 6.310836800e+03 6.310836806e+03 1.06 5.626846727e+03 5.626846733e+03 1.08 5.029457993e+03 5.029457998e+03 1.10 4.501319503e+03 4.501319508e+03 1.12 4.032268168e+03 4.032268173e+03 1.14 3.616616455e+03 3.616616459e+03 1.16 3.249072612e+03 3.249072616e+03 1.18 2.923758361e+03 2.923758364e+03 1.20 2.634586063e+03 2.634586066e+03 1.22 2.375830459e+03 2.375830462e+03 1.24 2.142760957e+03 2.142760960e+03 1.26 1.932199932e+03 1.932199935e+03 1.28 1.742290186e+03 1.742290188e+03 1.30 1.571629839e+03 1.571629841e+03 1.32 1.418959562e+03 1.418959564e+03 1.34 1.283158312e+03 1.283158313e+03 1.36 1.163123635e+03 1.163123636e+03 1.38 1.057578812e+03 1.057578813e+03 1.40 9.649445681e+02 9.649445694e+02 1.42 8.833304518e+02 8.833304530e+02 1.44 8.106440348e+02 8.106440360e+02 1.46 7.448311084e+02 7.448311092e+02 1.48 6.842151377e+02 6.842151381e+02 1.50 6.277517618e+02 6.277517631e+02 1.52 5.749555537e+02 5.749555547e+02 1.54 5.256017245e+02 5.256017253e+02 1.56 4.795571146e+02 4.795571149e+02 1.58 4.367339511e+02 4.367339517e+02 1.60 3.970562592e+02 3.970562597e+02 1.62 3.604441006e+02 3.604441011e+02 1.64 3.268134414e+02 3.268134419e+02 1.66 2.960782029e+02 2.960782034e+02 1.68 2.681503723e+02 2.681503728e+02 1.70 2.429375846e+02 2.429375850e+02 1.72 2.203383533e+02 2.203383537e+02 1.74 2.002356861e+02 2.002356864e+02 1.76 1.824914065e+02 1.824914068e+02 1.78 1.669431198e+02 1.669431201e+02 1.80 1.534030861e+02 1.534030863e+02 1.82 1.416583698e+02 1.416583700e+02 1.84 1.314731374e+02 1.314731375e+02 1.86 1.225947106e+02 1.225947108e+02 1.88 1.147651761e+02 1.147651762e+02 1.90 1.077393821e+02 1.077393822e+02 1.92 1.013071848e+02 1.013071848e+02 1.94 9.531289589e+01 9.531289595e+01 1.96 8.966128142e+01 8.966128147e+01 1.98 8.430402473e+01 8.430402476e+01 2.00 7.921550804e+01 7.921550805e+01 2.02 7.437634117e+01 7.437634117e+01 2.04 6.976969701e+01 6.976969700e+01 2.06 6.538182345e+01 6.538182343e+01 2.08 6.120229890e+01 6.120229889e+01 2.10 5.722347162e+01 5.722347159e+01 2.12 5.343925248e+01 5.343925246e+01 2.14 4.984391328e+01 4.984391325e+01 2.16 4.643148477e+01 4.643148476e+01 2.18 4.319568330e+01 4.319568327e+01 2.20 4.012999816e+01 4.012999815e+01 2.22 3.722781769e+01 3.722781768e+01 2.24 3.448259411e+01 3.448259407e+01 2.26 3.188803333e+01 3.188803332e+01 2.28 2.943827779e+01 2.943827776e+01 2.30 2.712803313e+01 2.712803311e+01 2.32 2.495258218e+01 2.495258215e+01 2.34 2.290765049e+01 2.290765045e+01 2.36 2.098914633e+01 2.098914629e+01 2.38 1.919287265e+01 1.919287263e+01 2.40 1.751433081e+01 1.751433078e+01 2.42 1.594865507e+01 1.594865504e+01 2.44 1.449062195e+01 1.449062192e+01 2.46 1.313468234e+01 1.313468232e+01 2.48 1.187501093e+01 1.187501091e+01 2.50 1.070557829e+01 1.070557827e+01 2.52 9.620248893e+00 9.620248878e+00 2.54 8.612906547e+00 8.612906533e+00 2.56 7.677605104e+00 7.677605091e+00 2.58 6.808736595e+00 6.808736582e+00 2.60 6.001200466e+00 6.001200463e+00 2.62 5.250547866e+00 5.250547863e+00 2.64 4.553066773e+00 4.553066770e+00 2.66 3.905774184e+00 3.905774181e+00 2.68 3.306298180e+00 3.306298177e+00 2.70 2.752670715e+00 2.752670713e+00 2.72 2.243099208e+00 2.243099205e+00 2.74 1.775804945e+00 1.775804940e+00 2.76 1.348971872e+00 1.348971868e+00 2.78 9.607692054e-01 9.607692017e-01 2.80 6.093873027e-01 6.093872993e-01 2.82 2.930664624e-01 2.930664592e-01 2.84 1.012048966e-02 1.012048673e-02 2.86 -2.410465591e-01 -2.410465618e-01 2.88 -4.619346841e-01 -4.619346880e-01 2.90 -6.539572745e-01 -6.539572751e-01 2.92 -8.184676682e-01 -8.184676715e-01 2.94 -9.568009440e-01 -9.568009471e-01 2.96 -1.070323304e+00 -1.070323305e+00 2.98 -1.160475951e+00 -1.160475950e+00 3.00 -1.228799325e+00 -1.228799326e+00 3.02 -1.276930874e+00 -1.276930874e+00 3.04 -1.306582949e+00 -1.306582949e+00 3.06 -1.319515223e+00 -1.319515223e+00 3.08 -1.317509900e+00 -1.317509900e+00 3.10 -1.302348026e+00 -1.302348026e+00 3.12 -1.275784001e+00 -1.275784001e+00 3.14 -1.239518023e+00 -1.239518023e+00 3.16 -1.195167459e+00 -1.195167459e+00 3.18 -1.144238733e+00 -1.144238733e+00 3.20 -1.088101936e+00 -1.088101936e+00 3.22 -1.027971072e+00 -1.027971072e+00 3.24 -9.648933946e-01 -9.648933946e-01 3.26 -8.997514922e-01 -8.997514922e-01 3.28 -8.332810877e-01 -8.332810877e-01 3.30 -7.661053926e-01 -7.661053926e-01 3.32 -6.987826943e-01 -6.987826943e-01 3.34 -6.318579576e-01 -6.318579576e-01 3.36 -5.659036281e-01 -5.659036281e-01 3.38 -5.015342552e-01 -5.015342552e-01 3.40 -4.393891893e-01 -4.393891893e-01 3.42 -3.800954031e-01 -3.800954031e-01 3.44 -3.242325385e-01 -3.242325385e-01 3.46 -2.723110724e-01 -2.723110724e-01 3.48 -2.247583809e-01 -2.247583809e-01 3.50 -1.819067456e-01 -1.819067456e-01 3.52 -1.439822557e-01 -1.439822557e-01 3.54 -1.110951385e-01 -1.110951385e-01 3.56 -8.323232505e-02 -8.323232505e-02 3.58 -6.025328773e-02 -6.025328773e-02 3.60 -4.189043573e-02 -4.189043573e-02 3.62 -2.775560819e-02 -2.775560819e-02 3.64 -1.735434257e-02 -1.735434257e-02 3.66 -1.010944988e-02 -1.010944988e-02 3.68 -5.394707751e-03 -5.394707751e-03 3.70 -2.577840577e-03 -2.577840577e-03 3.72 -1.069144905e-03 -1.069144905e-03 3.74 -3.683640390e-04 -3.683640390e-04 3.76 -9.900053281e-05 -9.900053281e-05 3.78 -1.892688889e-05 -1.892688889e-05 3.80 -2.247462730e-06 -2.247462730e-06 3.82 -1.365725867e-07 -1.365725867e-07 3.84 -3.237205945e-09 -3.237205945e-09 3.86 -1.719218698e-11 -1.719218698e-11 3.88 -4.132780035e-15 -4.132780035e-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 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