# 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 = HgSe2Zn # 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 2.208123604e+04 2.208123616e+04 0.90 1.923781551e+04 1.923781562e+04 0.92 1.679815285e+04 1.679815295e+04 0.94 1.470319809e+04 1.470319818e+04 0.96 1.290499830e+04 1.290499838e+04 0.98 1.136451004e+04 1.136451011e+04 1.00 1.004635595e+04 1.004635601e+04 1.02 8.915033152e+03 8.915033209e+03 1.04 7.936417771e+03 7.936417823e+03 1.06 7.082698283e+03 7.082698332e+03 1.08 6.333466977e+03 6.333467022e+03 1.10 5.674211545e+03 5.674211586e+03 1.12 5.093320672e+03 5.093320703e+03 1.14 4.579540833e+03 4.579540869e+03 1.16 4.121904760e+03 4.121904789e+03 1.18 3.711025060e+03 3.711025085e+03 1.20 3.340194924e+03 3.340194946e+03 1.22 3.005015037e+03 3.005015058e+03 1.24 2.702675138e+03 2.702675157e+03 1.26 2.431412941e+03 2.431412958e+03 1.28 2.189653276e+03 2.189653292e+03 1.30 1.975507014e+03 1.975507030e+03 1.32 1.786678928e+03 1.786678942e+03 1.34 1.620493878e+03 1.620493891e+03 1.36 1.473976386e+03 1.473976398e+03 1.38 1.344009134e+03 1.344009136e+03 1.40 1.227607314e+03 1.227607318e+03 1.42 1.122246970e+03 1.122246971e+03 1.44 1.026045828e+03 1.026045836e+03 1.46 9.377227212e+02 9.377227222e+02 1.48 8.564455469e+02 8.564455415e+02 1.50 7.816105751e+02 7.816105846e+02 1.52 7.126827000e+02 7.126827054e+02 1.54 6.491808452e+02 6.491808500e+02 1.56 5.907175046e+02 5.907175090e+02 1.58 5.370173122e+02 5.370173162e+02 1.60 4.878898263e+02 4.878898299e+02 1.62 4.431727681e+02 4.431727714e+02 1.64 4.026912941e+02 4.026912963e+02 1.66 3.662464776e+02 3.662464795e+02 1.68 3.336132848e+02 3.336132871e+02 1.70 3.045399907e+02 3.045399928e+02 1.72 2.787496543e+02 2.787496563e+02 1.74 2.559432804e+02 2.559432817e+02 1.76 2.358033977e+02 2.358033994e+02 1.78 2.179982878e+02 2.179982890e+02 1.80 2.021898227e+02 2.021898239e+02 1.82 1.880492610e+02 1.880492621e+02 1.84 1.752796887e+02 1.752796898e+02 1.86 1.636341666e+02 1.636341676e+02 1.88 1.529183397e+02 1.529183407e+02 1.90 1.429811862e+02 1.429811872e+02 1.92 1.337090248e+02 1.337090257e+02 1.94 1.250222907e+02 1.250222915e+02 1.96 1.168650467e+02 1.168650475e+02 1.98 1.091925571e+02 1.091925579e+02 2.00 1.019667249e+02 1.019667256e+02 2.02 9.515673612e+01 9.515673683e+01 2.04 8.873925010e+01 8.873925078e+01 2.06 8.269690557e+01 8.269690576e+01 2.08 7.701588601e+01 7.701588644e+01 2.10 7.168382544e+01 7.168382563e+01 2.12 6.668852218e+01 6.668852236e+01 2.14 6.201713567e+01 6.201713627e+01 2.16 5.765577996e+01 5.765578013e+01 2.18 5.358945360e+01 5.358945396e+01 2.20 4.980210803e+01 4.980210847e+01 2.22 4.627678443e+01 4.627678457e+01 2.24 4.299581699e+01 4.299581747e+01 2.26 3.994110770e+01 3.994110809e+01 2.28 3.709443382e+01 3.709443426e+01 2.30 3.443776253e+01 3.443776282e+01 2.32 3.195351881e+01 3.195351908e+01 2.34 2.962478174e+01 2.962478197e+01 2.36 2.743543844e+01 2.743543865e+01 2.38 2.537039424e+01 2.537039445e+01 2.40 2.341594060e+01 2.341594080e+01 2.42 2.156026075e+01 2.156026094e+01 2.44 1.979390601e+01 1.979390619e+01 2.46 1.811004578e+01 1.811004583e+01 2.48 1.650435270e+01 1.650435275e+01 2.50 1.497448827e+01 1.497448831e+01 2.52 1.351932398e+01 1.351932402e+01 2.54 1.213819869e+01 1.213819873e+01 2.56 1.083048738e+01 1.083048742e+01 2.58 9.595490829e+00 9.595490864e+00 2.60 8.432443596e+00 8.432443656e+00 2.62 7.340514613e+00 7.340514668e+00 2.64 6.318797486e+00 6.318797537e+00 2.66 5.366299968e+00 5.366300017e+00 2.68 4.481933749e+00 4.481933793e+00 2.70 3.664504652e+00 3.664504693e+00 2.72 2.912703381e+00 2.912703419e+00 2.74 2.225096841e+00 2.225096893e+00 2.76 1.600120796e+00 1.600120799e+00 2.78 1.036072497e+00 1.036072501e+00 2.80 5.311056957e-01 5.311057000e-01 2.82 8.322641727e-02 8.322642805e-02 2.84 -3.097094215e-01 -3.097094399e-01 2.86 -6.499962400e-01 -6.499962354e-01 2.88 -9.400769419e-01 -9.400769443e-01 2.90 -1.182538721e+00 -1.182538723e+00 2.92 -1.380105550e+00 -1.380105551e+00 2.94 -1.535628142e+00 -1.535628143e+00 2.96 -1.652070424e+00 -1.652070425e+00 2.98 -1.732492681e+00 -1.732492682e+00 3.00 -1.780031295e+00 -1.780031295e+00 3.02 -1.797875182e+00 -1.797875182e+00 3.04 -1.789239229e+00 -1.789239229e+00 3.06 -1.757335246e+00 -1.757335246e+00 3.08 -1.705341222e+00 -1.705341222e+00 3.10 -1.636370002e+00 -1.636370002e+00 3.12 -1.553438766e+00 -1.553438766e+00 3.14 -1.459440986e+00 -1.459440986e+00 3.16 -1.357122549e+00 -1.357122549e+00 3.18 -1.249063561e+00 -1.249063561e+00 3.20 -1.137666561e+00 -1.137666561e+00 3.22 -1.025150552e+00 -1.025150552e+00 3.24 -9.135482602e-01 -9.135482602e-01 3.26 -8.047021405e-01 -8.047021405e-01 3.28 -7.002538861e-01 -7.002538861e-01 3.30 -6.016244653e-01 -6.016244653e-01 3.32 -5.099872490e-01 -5.099872490e-01 3.34 -4.262423609e-01 -4.262423609e-01 3.36 -3.510002472e-01 -3.510002472e-01 3.38 -2.845768714e-01 -2.845768714e-01 3.40 -2.269997419e-01 -2.269997419e-01 3.42 -1.780250748e-01 -1.780250748e-01 3.44 -1.371673229e-01 -1.371673229e-01 3.46 -1.037419326e-01 -1.037419326e-01 3.48 -7.692098127e-02 -7.692098127e-02 3.50 -5.579914610e-02 -5.579914610e-02 3.52 -3.946415696e-02 -3.946415696e-02 3.54 -2.706195512e-02 -2.706195512e-02 3.56 -1.784387104e-02 -1.784387104e-02 3.58 -1.118430632e-02 -1.118430632e-02 3.60 -6.565929080e-03 -6.565929080e-03 3.62 -3.544701336e-03 -3.544701336e-03 3.64 -1.719622120e-03 -1.719622120e-03 3.66 -7.269927115e-04 -7.269927115e-04 3.68 -2.565298598e-04 -2.565298598e-04 3.70 -7.092453400e-05 -7.092453400e-05 3.72 -1.394863228e-05 -1.394863228e-05 3.74 -1.670354468e-06 -1.670354468e-06 3.76 -9.323618252e-08 -9.323618252e-08 3.78 -1.469686594e-09 -1.469686594e-09 3.80 -2.260383407e-12 -2.260383407e-12 3.82 -2.240201171e-17 -2.240201171e-17 3.84 -9.263858034e-29 -9.263858034e-29 3.86 -3.736128518e-80 -3.736128518e-80 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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