# 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 = SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 # composition = CdHg # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan 7.657111936e+03 7.657111936e+03 nan nan 0.76 nan nan nan nan 6.510518501e+03 6.510518500e+03 nan nan 0.78 nan nan nan nan 5.554268062e+03 5.554268062e+03 nan nan 0.80 nan nan nan nan 4.758639758e+03 4.758639758e+03 nan nan 0.82 nan nan nan nan 4.099069952e+03 4.099069952e+03 nan nan 0.84 nan nan nan nan 3.550537604e+03 3.550537604e+03 nan nan 0.86 7.301886453e+03 7.301886453e+03 nan nan 3.088383729e+03 3.088383729e+03 nan nan 0.88 6.361985968e+03 6.361985968e+03 nan nan 2.692294959e+03 2.692294959e+03 nan nan 0.90 5.558183419e+03 5.558183419e+03 nan nan 2.349654177e+03 2.349654177e+03 nan nan 0.92 4.866951093e+03 4.866951093e+03 nan nan 2.052608802e+03 2.052608802e+03 nan nan 0.94 4.270373083e+03 4.270373083e+03 7.253805840e+03 7.253805840e+03 1.794863895e+03 1.794863895e+03 8.080158162e+03 8.080158162e+03 0.96 3.754987813e+03 3.754987813e+03 6.382558030e+03 6.382558030e+03 1.571529160e+03 1.571529160e+03 7.108278136e+03 7.108278136e+03 0.98 3.309431641e+03 3.309431641e+03 5.631168127e+03 5.631168127e+03 1.378469846e+03 1.378469846e+03 6.272640510e+03 6.272640510e+03 1.00 2.922761475e+03 2.922761475e+03 4.982015949e+03 4.982015949e+03 1.211496688e+03 1.211496688e+03 5.553776797e+03 5.553776797e+03 1.02 2.585470722e+03 2.585470722e+03 4.419586598e+03 4.419586598e+03 1.066578426e+03 1.066578426e+03 4.932334285e+03 4.932334285e+03 1.04 2.290458600e+03 2.290458600e+03 3.930992094e+03 3.930992094e+03 9.404110330e+02 9.404110330e+02 4.391189420e+03 4.391189420e+03 1.06 2.032390153e+03 2.032390153e+03 3.505149708e+03 3.505149708e+03 8.305336272e+02 8.305336272e+02 3.917002798e+03 3.917002798e+03 1.08 1.806834872e+03 1.806834872e+03 3.131856139e+03 3.131856139e+03 7.349014149e+02 7.349014149e+02 3.499753196e+03 3.499753196e+03 1.10 1.610034788e+03 1.610034788e+03 2.801852372e+03 2.801852372e+03 6.515056686e+02 6.515056686e+02 3.131626444e+03 3.131626444e+03 1.12 1.438453266e+03 1.438453266e+03 2.507790864e+03 2.507790864e+03 5.784507137e+02 5.784507137e+02 2.806056456e+03 2.806056456e+03 1.14 1.288535352e+03 1.288535352e+03 2.244836042e+03 2.244836042e+03 5.142369313e+02 5.142369313e+02 2.517464840e+03 2.517464840e+03 1.16 1.156912853e+03 1.156912853e+03 2.010127607e+03 2.010127607e+03 4.578400027e+02 4.578400027e+02 2.261221776e+03 2.261221776e+03 1.18 1.040742394e+03 1.040742394e+03 1.801600623e+03 1.801600623e+03 4.085107144e+02 4.085107144e+02 2.033508990e+03 2.033508990e+03 1.20 9.377783475e+02 9.377783475e+02 1.617224568e+03 1.617224568e+03 3.655767507e+02 3.655767507e+02 1.831028447e+03 1.831028447e+03 1.22 8.461896873e+02 8.461896873e+02 1.454728306e+03 1.454728306e+03 3.283271093e+02 3.283271093e+02 1.650757653e+03 1.650757653e+03 1.24 7.643809599e+02 7.643809599e+02 1.311572145e+03 1.311572145e+03 2.959791638e+02 2.959791638e+02 1.490024754e+03 1.490024754e+03 1.26 6.908795869e+02 6.908795869e+02 1.185125762e+03 1.185125762e+03 2.677191253e+02 2.677191253e+02 1.346636507e+03 1.346636507e+03 1.28 6.244130389e+02 6.244130389e+02 1.072955614e+03 1.072955614e+03 2.427775338e+02 2.427775338e+02 1.218796964e+03 1.218796964e+03 1.30 5.640527560e+02 5.640527560e+02 9.730711099e+02 9.730711099e+02 2.205043061e+02 2.205043061e+02 1.104943318e+03 1.104943318e+03 1.32 5.091939946e+02 5.091939946e+02 8.839386631e+02 8.839386631e+02 2.003986702e+02 2.003986702e+02 1.003652301e+03 1.003652301e+03 1.34 4.594096697e+02 4.594096697e+02 8.043278575e+02 8.043278575e+02 1.821025884e+02 1.821025884e+02 9.135367535e+02 9.135367535e+02 1.36 4.143703937e+02 4.143703937e+02 7.332264313e+02 7.332264313e+02 1.653952980e+02 1.653952980e+02 8.331755290e+02 8.331755290e+02 1.38 3.738042397e+02 3.738042397e+02 6.697627346e+02 6.697627346e+02 1.501566322e+02 1.501566322e+02 7.611541314e+02 7.611541314e+02 1.40 3.374421711e+02 3.374421711e+02 6.130838485e+02 6.130838485e+02 1.362999709e+02 1.362999709e+02 6.961857829e+02 6.961857829e+02 1.42 3.049855912e+02 3.049855912e+02 5.623008701e+02 5.623008701e+02 1.237317294e+02 1.237317294e+02 6.372266585e+02 6.372266585e+02 1.44 2.761024047e+02 2.761024047e+02 5.165220941e+02 5.165220941e+02 1.123438411e+02 1.123438411e+02 5.834989685e+02 5.834989685e+02 1.46 2.504334948e+02 2.504334948e+02 4.749191218e+02 4.749191218e+02 1.020158671e+02 1.020158671e+02 5.344153611e+02 5.344153611e+02 1.48 2.276052020e+02 2.276052020e+02 4.367898679e+02 4.367898679e+02 9.262090768e+01 9.262090768e+01 4.895098190e+02 4.895098190e+02 1.50 2.072486527e+02 2.072486527e+02 4.015892632e+02 4.015892632e+02 8.403549683e+01 8.403549683e+01 4.484126780e+02 4.484126780e+02 1.52 1.890249215e+02 1.890249215e+02 3.689207682e+02 3.689207682e+02 7.615169967e+01 7.615169967e+01 4.108171633e+02 4.108171633e+02 1.54 1.726501681e+02 1.726501681e+02 3.385154716e+02 3.385154716e+02 6.888589706e+01 6.888589706e+01 3.764475859e+02 3.764475859e+02 1.56 1.579087629e+02 1.579087629e+02 3.102048734e+02 3.102048734e+02 6.217744082e+01 6.217744082e+01 3.450465344e+02 3.450465344e+02 1.58 1.446422810e+02 1.446422810e+02 2.838726300e+02 2.838726300e+02 5.597846863e+01 5.597846863e+01 3.163646594e+02 3.163646594e+02 1.60 1.327178188e+02 1.327178188e+02 2.594167384e+02 2.594167384e+02 5.024675975e+01 5.024675975e+01 2.901553322e+02 2.901553322e+02 1.62 1.219997927e+02 1.219997927e+02 2.367432227e+02 2.367432227e+02 4.494616296e+01 4.494616296e+01 2.661816428e+02 2.661816428e+02 1.64 1.123418271e+02 1.123418271e+02 2.157700809e+02 2.157700809e+02 4.004866412e+01 4.004866412e+01 2.442288419e+02 2.442288419e+02 1.66 1.035918469e+02 1.035918469e+02 1.964282313e+02 1.964282312e+02 3.553451522e+01 3.553451522e+01 2.241123003e+02 2.241123003e+02 1.68 9.560260415e+01 9.560260415e+01 1.786569805e+02 1.786569805e+02 3.138971354e+01 3.138971354e+01 2.056757784e+02 2.056757784e+02 1.70 8.824519313e+01 8.824519313e+01 1.623962999e+02 1.623962999e+02 2.760223398e+01 2.760223398e+01 1.887814077e+02 1.887814077e+02 1.72 8.142125516e+01 8.142125516e+01 1.475810571e+02 1.475810571e+02 2.415948878e+01 2.415948878e+01 1.732988570e+02 1.732988570e+02 1.74 7.506667913e+01 7.506667913e+01 1.341391651e+02 1.341391651e+02 2.104758276e+01 2.104758276e+01 1.591011747e+02 1.591011747e+02 1.76 6.914239897e+01 6.914239897e+01 1.219916280e+02 1.219916280e+02 1.825120640e+01 1.825120640e+01 1.460682264e+02 1.460682264e+02 1.78 6.361914192e+01 6.361914192e+01 1.110531254e+02 1.110531254e+02 1.575360262e+01 1.575360262e+01 1.340921149e+02 1.340921149e+02 1.80 5.846872124e+01 5.846872124e+01 1.012330068e+02 1.012330068e+02 1.353658388e+01 1.353658388e+01 1.230798223e+02 1.230798223e+02 1.82 5.366306874e+01 5.366306874e+01 9.243674425e+01 9.243674425e+01 1.158061488e+01 1.158061488e+01 1.129518550e+02 1.129518550e+02 1.84 4.917543602e+01 4.917543602e+01 8.456784048e+01 8.456784048e+01 9.864973689e+00 9.864973689e+00 1.036394155e+02 1.036394155e+02 1.86 4.498183721e+01 4.498183721e+01 7.753007568e+01 7.753007568e+01 8.368006166e+00 8.368006166e+00 9.508309012e+01 9.508309012e+01 1.88 4.106231459e+01 4.106231459e+01 7.122979061e+01 7.122979061e+01 7.067490249e+00 7.067490249e+00 8.723237165e+01 8.723237165e+01 1.90 3.740153855e+01 3.740153855e+01 6.557773898e+01 6.557773898e+01 5.941126120e+00 5.941126120e+00 8.004463773e+01 8.004463773e+01 1.92 3.398830747e+01 3.398830747e+01 6.049012728e+01 6.049012728e+01 4.967161278e+00 4.967161278e+00 7.348331011e+01 7.348331011e+01 1.94 3.081398745e+01 3.081398745e+01 5.588908931e+01 5.588908931e+01 4.125136912e+00 4.125136912e+00 6.751493363e+01 6.751493363e+01 1.96 2.787066778e+01 2.787066778e+01 5.170376099e+01 5.170376099e+01 3.396692151e+00 3.396692151e+00 6.210590124e+01 6.210590124e+01 1.98 2.514998634e+01 2.514998634e+01 4.787299381e+01 4.787299381e+01 2.766277721e+00 2.766277721e+00 5.722033304e+01 5.722033304e+01 2.00 2.264276554e+01 2.264276554e+01 4.434877048e+01 4.434877048e+01 2.221531038e+00 2.221531038e+00 5.281945169e+01 5.281945169e+01 2.02 2.033896768e+01 2.033896768e+01 4.109766371e+01 4.109766371e+01 1.753038576e+00 1.753038576e+00 4.886167044e+01 4.886167044e+01 2.04 1.822770854e+01 1.822770854e+01 3.809838742e+01 3.809838742e+01 1.353416459e+00 1.353416459e+00 4.530295357e+01 4.530295357e+01 2.06 1.629732024e+01 1.629732024e+01 3.533624955e+01 3.533624955e+01 1.016118557e+00 1.016118557e+00 4.209748160e+01 4.209748160e+01 2.08 1.453548246e+01 1.453548246e+01 3.279805589e+01 3.279805589e+01 7.346776762e-01 7.346776762e-01 3.919873356e+01 3.919873356e+01 2.10 1.292943859e+01 1.292943859e+01 3.046995673e+01 3.046995673e+01 5.025819882e-01 5.025819882e-01 3.656106848e+01 3.656106848e+01 2.12 1.146630947e+01 1.146630947e+01 2.833714298e+01 2.833714298e+01 3.133680726e-01 3.133680726e-01 3.414178143e+01 3.414178143e+01 2.14 1.013350595e+01 1.013350595e+01 2.638389671e+01 2.638389671e+01 1.607003730e-01 1.607003730e-01 3.190339264e+01 3.190339264e+01 2.16 8.919216893e+00 8.919216893e+00 2.459371462e+01 2.459371462e+01 3.845142332e-02 3.845142332e-02 2.981562881e+01 2.981562881e+01 2.18 7.812908734e+00 7.812908734e+00 2.294952239e+01 2.294952239e+01 -5.920449715e-02 -5.920449715e-02 2.785634170e+01 2.785634170e+01 2.20 6.805720607e+00 6.805720607e+00 2.143400176e+01 2.143400176e+01 -1.376809434e-01 -1.376809434e-01 2.601081939e+01 2.601081939e+01 2.22 5.890601527e+00 5.890601527e+00 2.003004504e+01 2.003004504e+01 -2.018509724e-01 -2.018509724e-01 2.426978372e+01 2.426978372e+01 2.24 5.062067242e+00 5.062067242e+00 1.872133480e+01 1.872133480e+01 -2.559052818e-01 -2.559052818e-01 2.262722220e+01 2.262722220e+01 2.26 4.315612549e+00 4.315612549e+00 1.749301371e+01 1.749301371e+01 -3.032118550e-01 -3.032118550e-01 2.107888476e+01 2.107888476e+01 2.28 3.647051499e+00 3.647051499e+00 1.633236108e+01 1.633236108e+01 -3.462076032e-01 -3.462076032e-01 1.962129082e+01 1.962129082e+01 2.30 3.052118938e+00 3.052118938e+00 1.522933689e+01 1.522933689e+01 -3.863678922e-01 -3.863678922e-01 1.825107278e+01 1.825107278e+01 2.32 2.526379819e+00 2.526379819e+00 1.417681776e+01 1.417681776e+01 -4.243028737e-01 -4.243028737e-01 1.696470570e+01 1.696470570e+01 2.34 2.065246481e+00 2.065246481e+00 1.317038144e+01 1.317038144e+01 -4.600017681e-01 -4.600017681e-01 1.575846663e+01 1.575846663e+01 2.36 1.663999565e+00 1.663999565e+00 1.220764010e+01 1.220764010e+01 -4.931771445e-01 -4.931771445e-01 1.462844064e+01 1.462844064e+01 2.38 1.317810979e+00 1.317810979e+00 1.128735289e+01 1.128735289e+01 -5.235792886e-01 -5.235792886e-01 1.357053080e+01 1.357053080e+01 2.40 1.021771935e+00 1.021771935e+00 1.040869274e+01 1.040869274e+01 -5.511411897e-01 -5.511411897e-01 1.258048010e+01 1.258048010e+01 2.42 7.709264292e-01 7.709264292e-01 9.570898002e+00 9.570898002e+00 -5.759395250e-01 -5.759395250e-01 1.165390920e+01 1.165390920e+01 2.44 5.603104864e-01 5.603104864e-01 8.773210964e+00 8.773210964e+00 -5.981000688e-01 -5.981000688e-01 1.078637252e+01 1.078637252e+01 2.46 3.849977114e-01 3.849977114e-01 8.014888309e+00 8.014888309e+00 -6.177503860e-01 -6.177503860e-01 9.973433296e+00 9.973433296e+00 2.48 2.401518153e-01 2.401518153e-01 7.295201159e+00 7.295201159e+00 -6.350114957e-01 -6.350114957e-01 9.210756428e+00 9.210756428e+00 2.50 1.210869264e-01 1.210869264e-01 6.613429527e+00 6.613429527e+00 -6.499978850e-01 -6.499978850e-01 8.494214342e+00 8.494214342e+00 2.52 2.333637813e-02 2.333637813e-02 5.968856559e+00 5.968856559e+00 -6.628179683e-01 -6.628179683e-01 7.819996106e+00 7.819996106e+00 2.54 -5.726991473e-02 -5.726991473e-02 5.360762959e+00 5.360762959e+00 -6.735745200e-01 -6.735745200e-01 7.184704547e+00 7.184704547e+00 2.56 -1.245207694e-01 -1.245207694e-01 4.788421621e+00 4.788421621e+00 -6.823650804e-01 -6.823650804e-01 6.585421438e+00 6.585421438e+00 2.58 -1.817356020e-01 -1.817356020e-01 4.251092454e+00 4.251092454e+00 -6.892823350e-01 -6.892823350e-01 6.019720557e+00 6.019720557e+00 2.60 -2.316807036e-01 -2.316807036e-01 3.748017436e+00 3.748017436e+00 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