# 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 = SSeZn2 # 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 1.781366418e+04 1.781366422e+04 0.90 1.551882620e+04 1.551882624e+04 0.92 1.355959571e+04 1.355959575e+04 0.94 1.188310179e+04 1.188310182e+04 0.96 1.044802145e+04 1.044802148e+04 0.98 9.218563823e+03 9.218563846e+03 1.00 8.160599763e+03 8.160599784e+03 1.02 7.242085443e+03 7.242085463e+03 1.04 6.436929171e+03 6.436929189e+03 1.06 5.727418261e+03 5.727418277e+03 1.08 5.101672186e+03 5.101672201e+03 1.10 4.550299425e+03 4.550299439e+03 1.12 4.064233286e+03 4.064233297e+03 1.14 3.634194612e+03 3.634194624e+03 1.16 3.251510775e+03 3.251510784e+03 1.18 2.909415054e+03 2.909415062e+03 1.20 2.603647881e+03 2.603647889e+03 1.22 2.331602133e+03 2.331602140e+03 1.24 2.091098914e+03 2.091098921e+03 1.26 1.879809350e+03 1.879809356e+03 1.28 1.695099456e+03 1.695099461e+03 1.30 1.534013724e+03 1.534013730e+03 1.32 1.393339171e+03 1.393339176e+03 1.34 1.269701220e+03 1.269701225e+03 1.36 1.159710570e+03 1.159710574e+03 1.38 1.060262796e+03 1.060262798e+03 1.40 9.689326008e+02 9.689326023e+02 1.42 8.841900921e+02 8.841900939e+02 1.44 8.052818672e+02 8.052818702e+02 1.46 7.319172716e+02 7.319172731e+02 1.48 6.639807118e+02 6.639807120e+02 1.50 6.013815308e+02 6.013815338e+02 1.52 5.440111946e+02 5.440111961e+02 1.54 4.917311468e+02 4.917311481e+02 1.56 4.443687851e+02 4.443687863e+02 1.58 4.017162472e+02 4.017162482e+02 1.60 3.635307340e+02 3.635307349e+02 1.62 3.295366682e+02 3.295366691e+02 1.64 2.994300242e+02 2.994300247e+02 1.66 2.728847399e+02 2.728847404e+02 1.68 2.495601286e+02 2.495601293e+02 1.70 2.291068040e+02 2.291068046e+02 1.72 2.111684837e+02 2.111684842e+02 1.74 1.953809314e+02 1.953809318e+02 1.76 1.813758003e+02 1.813758009e+02 1.78 1.687958315e+02 1.687958319e+02 1.80 1.573191850e+02 1.573191854e+02 1.82 1.466864437e+02 1.466864441e+02 1.84 1.367197590e+02 1.367197594e+02 1.86 1.273211921e+02 1.273211925e+02 1.88 1.184474705e+02 1.184474709e+02 1.90 1.100770472e+02 1.100770476e+02 1.92 1.021908675e+02 1.021908678e+02 1.94 9.476827601e+01 9.476827633e+01 1.96 8.778713199e+01 8.778713231e+01 1.98 8.122436540e+01 8.122436571e+01 2.00 7.505681147e+01 7.505681177e+01 2.02 6.926227849e+01 6.926227879e+01 2.04 6.382068230e+01 6.382068260e+01 2.06 5.871493489e+01 5.871493498e+01 2.08 5.393118517e+01 5.393118536e+01 2.10 4.945814523e+01 4.945814532e+01 2.12 4.528568061e+01 4.528568070e+01 2.14 4.140339530e+01 4.140339558e+01 2.16 3.779987052e+01 3.779987061e+01 2.18 3.446248690e+01 3.446248707e+01 2.20 3.137743405e+01 3.137743428e+01 2.22 2.852976126e+01 2.852976133e+01 2.24 2.590349408e+01 2.590349431e+01 2.26 2.348183115e+01 2.348183136e+01 2.28 2.124744775e+01 2.124744796e+01 2.30 1.918291905e+01 1.918291919e+01 2.32 1.727126370e+01 1.727126383e+01 2.34 1.549657984e+01 1.549657996e+01 2.36 1.384469267e+01 1.384469278e+01 2.38 1.230368026e+01 1.230368037e+01 2.40 1.086411361e+01 1.086411371e+01 2.42 9.518904916e+00 9.518905012e+00 2.44 8.262832342e+00 8.262832432e+00 2.46 7.092002802e+00 7.092002836e+00 2.48 6.003475878e+00 6.003475911e+00 2.50 4.994981194e+00 4.994981225e+00 2.52 4.064580940e+00 4.064580969e+00 2.54 3.210350804e+00 3.210350831e+00 2.56 2.430208154e+00 2.430208179e+00 2.58 1.721881405e+00 1.721881428e+00 2.60 1.082924381e+00 1.082924407e+00 2.62 5.107244924e-01 5.107245162e-01 2.64 2.508505824e-03 2.508527654e-03 2.66 -4.446482777e-01 -4.446482577e-01 2.68 -8.338085706e-01 -8.338085525e-01 2.70 -1.168155088e+00 -1.168155072e+00 2.72 -1.450967887e+00 -1.450967872e+00 2.74 -1.685597223e+00 -1.685597198e+00 2.76 -1.875432370e+00 -1.875432360e+00 2.78 -2.023867646e+00 -2.023867637e+00 2.80 -2.134266920e+00 -2.134266912e+00 2.82 -2.209929259e+00 -2.209929252e+00 2.84 -2.254058593e+00 -2.254058594e+00 2.86 -2.269740963e+00 -2.269740958e+00 2.88 -2.259932868e+00 -2.259932869e+00 2.90 -2.227463287e+00 -2.227463287e+00 2.92 -2.175049239e+00 -2.175049239e+00 2.94 -2.105321073e+00 -2.105321073e+00 2.96 -2.020848396e+00 -2.020848396e+00 2.98 -1.924154231e+00 -1.924154231e+00 3.00 -1.817706505e+00 -1.817706505e+00 3.02 -1.703885178e+00 -1.703885178e+00 3.04 -1.584936428e+00 -1.584936428e+00 3.06 -1.462931073e+00 -1.462931073e+00 3.08 -1.339736734e+00 -1.339736734e+00 3.10 -1.217003630e+00 -1.217003630e+00 3.12 -1.096163060e+00 -1.096163060e+00 3.14 -9.784394848e-01 -9.784394848e-01 3.16 -8.648761250e-01 -8.648761250e-01 3.18 -7.563709515e-01 -7.563709515e-01 3.20 -6.537156538e-01 -6.537156538e-01 3.22 -5.576261082e-01 -5.576261082e-01 3.24 -4.687518809e-01 -4.687518809e-01 3.26 -3.876581987e-01 -3.876581987e-01 3.28 -3.147871339e-01 -3.147871339e-01 3.30 -2.504169367e-01 -2.504169367e-01 3.32 -1.946358490e-01 -1.946358490e-01 3.34 -1.473317614e-01 -1.473317614e-01 3.36 -1.081920171e-01 -1.081920171e-01 3.38 -7.671156949e-02 -7.671156949e-02 3.40 -5.221069172e-02 -5.221069172e-02 3.42 -3.386367022e-02 -3.386367022e-02 3.44 -2.073922281e-02 -2.073922281e-02 3.46 -1.185198787e-02 -1.185198787e-02 3.48 -6.222213122e-03 -6.222213122e-03 3.50 -2.937906543e-03 -2.937906543e-03 3.52 -1.210924848e-03 -1.210924848e-03 3.54 -4.171359513e-04 -4.171359513e-04 3.56 -1.124239101e-04 -1.124239101e-04 3.58 -2.136782848e-05 -2.136782848e-05 3.60 -2.415552215e-06 -2.415552215e-06 3.62 -1.207612007e-07 -1.207612007e-07 3.64 -1.515777308e-09 -1.515777308e-09 3.66 -1.379308698e-12 -1.379308698e-12 3.68 -3.139518953e-18 -3.139518953e-18 3.70 -2.630490300e-32 -2.630490300e-32 3.72 -1.328287517e-129 -1.328287517e-129 3.74 0.000000000e+00 0.000000000e+00 3.76 0.000000000e+00 0.000000000e+00 3.78 0.000000000e+00 0.000000000e+00 3.80 0.000000000e+00 0.000000000e+00 3.82 0.000000000e+00 0.000000000e+00 3.84 0.000000000e+00 0.000000000e+00 3.86 0.000000000e+00 0.000000000e+00 3.88 0.000000000e+00 0.000000000e+00 3.90 0.000000000e+00 0.000000000e+00 3.92 0.000000000e+00 0.000000000e+00 3.94 0.000000000e+00 0.000000000e+00 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 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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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