# 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 = HgS3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 2.254050676e+04 nan nan 0.88 1.962158041e+04 nan nan 0.90 1.712214017e+04 nan nan 0.92 1.498321160e+04 nan nan 0.94 1.315030246e+04 2.225384906e+04 nan 0.96 1.157297026e+04 1.958507289e+04 2.335647371e+04 0.98 1.020944048e+04 1.728710067e+04 2.060372742e+04 1.00 9.027033466e+03 1.530445063e+04 1.820527240e+04 1.02 7.998915773e+03 1.358238079e+04 1.611845192e+04 1.04 7.100232659e+03 1.207711087e+04 1.430458071e+04 1.06 6.308813671e+03 1.075868321e+04 1.272499868e+04 1.08 5.608695221e+03 9.603253347e+03 1.134332391e+04 1.10 4.989169153e+03 8.588263878e+03 1.013027203e+04 1.12 4.441392095e+03 7.691594171e+03 9.063423946e+03 1.14 3.957403486e+03 6.893336532e+03 8.123668006e+03 1.16 3.530829235e+03 6.178865383e+03 7.294089603e+03 1.18 3.156855017e+03 5.539031212e+03 6.560307123e+03 1.20 2.830941402e+03 4.968008516e+03 5.910751207e+03 1.22 2.547772180e+03 4.461266944e+03 5.335701140e+03 1.24 2.301275644e+03 4.014139539e+03 4.826113975e+03 1.26 2.085210630e+03 3.621154227e+03 4.373618293e+03 1.28 1.893980261e+03 3.276121294e+03 3.970367937e+03 1.30 1.723231920e+03 2.972622015e+03 3.609038104e+03 1.32 1.569883396e+03 2.704527370e+03 3.283618188e+03 1.34 1.431721616e+03 2.466220237e+03 2.989944106e+03 1.36 1.306856036e+03 2.252673910e+03 2.725219970e+03 1.38 1.193522081e+03 2.059840830e+03 2.487083866e+03 1.40 1.090207933e+03 1.884957630e+03 2.273083651e+03 1.42 9.957391935e+02 1.726247019e+03 2.080598443e+03 1.44 9.092454194e+02 1.582270629e+03 1.906896853e+03 1.46 8.300638337e+02 1.451510089e+03 1.749354104e+03 1.48 7.575946119e+02 1.332342409e+03 1.605753604e+03 1.50 6.912224551e+02 1.223187260e+03 1.474433687e+03 1.52 6.303591115e+02 1.122691433e+03 1.354123299e+03 1.54 5.745164749e+02 1.029856395e+03 1.243677998e+03 1.56 5.233300010e+02 9.440311743e+02 1.142040596e+03 1.58 4.765009253e+02 8.648029567e+02 1.048347279e+03 1.60 4.337255202e+02 7.918640027e+02 9.619778637e+02 1.62 3.946807663e+02 7.249072909e+02 8.824811715e+02 1.64 3.590422879e+02 6.635947968e+02 8.094505076e+02 1.66 3.265078162e+02 6.075667739e+02 7.424521826e+02 1.68 2.968147065e+02 5.564580474e+02 6.810166674e+02 1.70 2.697417425e+02 5.099119188e+02 6.246630097e+02 1.72 2.450984727e+02 4.675844152e+02 5.729368054e+02 1.74 2.227192397e+02 4.291375936e+02 5.254499704e+02 1.76 2.024643226e+02 3.942342077e+02 4.819035809e+02 1.78 1.842134956e+02 3.625428485e+02 4.420742625e+02 1.80 1.678498632e+02 3.337464309e+02 4.057687378e+02 1.82 1.532465325e+02 3.075525634e+02 3.727835069e+02 1.84 1.402632462e+02 2.837073490e+02 3.428924089e+02 1.86 1.287482342e+02 2.619990946e+02 3.158487736e+02 1.88 1.185421360e+02 2.422417292e+02 2.913914168e+02 1.90 1.094839299e+02 2.242526584e+02 2.692533423e+02 1.92 1.014185743e+02 2.078457041e+02 2.491727791e+02 1.94 9.420484513e+01 1.928365094e+02 2.309051678e+02 1.96 8.772024965e+01 1.790502785e+02 2.142333366e+02 1.98 8.185955373e+01 1.663282811e+02 1.989723197e+02 2.00 7.652740478e+01 1.545325431e+02 1.849678036e+02 2.02 7.163225353e+01 1.435502984e+02 1.720930064e+02 2.04 6.708766631e+01 1.332985769e+02 1.602478572e+02 2.06 6.281843247e+01 1.237244108e+02 1.493547156e+02 2.08 5.876665555e+01 1.147967420e+02 1.393465589e+02 2.10 5.489462972e+01 1.064936772e+02 1.301552728e+02 2.12 5.118233923e+01 9.879332017e+01 1.217072888e+02 2.14 4.762051730e+01 9.167087967e+01 1.139241238e+02 2.16 4.420398456e+01 8.509829592e+01 1.067244522e+02 2.18 4.092886532e+01 7.904414570e+01 1.000272847e+02 2.20 3.779220730e+01 7.347366503e+01 9.375625020e+01 2.22 3.479179435e+01 6.834894995e+01 8.784456581e+01 2.24 3.192585220e+01 6.362939457e+01 8.223964069e+01 2.26 2.919280492e+01 5.927242688e+01 7.690564876e+01 2.28 2.659115542e+01 5.523459267e+01 7.182245509e+01 2.30 2.411944578e+01 5.147300602e+01 6.698078413e+01 2.32 2.177623277e+01 4.794712535e+01 6.237612020e+01 2.34 1.956006225e+01 4.462072034e+01 5.800476041e+01 2.36 1.746944348e+01 4.146376551e+01 5.386268577e+01 2.38 1.550282366e+01 3.845384003e+01 4.994545719e+01 2.40 1.365856276e+01 3.557648553e+01 4.624816092e+01 2.42 1.193490865e+01 3.282407289e+01 4.276534476e+01 2.44 1.032997275e+01 3.019335900e+01 3.949096019e+01 2.46 8.841706168e+00 2.768287745e+01 3.641831374e+01 2.48 7.467876773e+00 2.529143982e+01 3.354003163e+01 2.50 6.206047167e+00 2.301779285e+01 3.084804229e+01 2.52 5.053554056e+00 2.086062440e+01 2.833358231e+01 2.54 4.007489276e+00 1.881855337e+01 2.598723234e+01 2.56 3.064682909e+00 1.689010835e+01 2.379898957e+01 2.58 2.221688941e+00 1.507370604e+01 2.175838358e+01 2.60 1.474774024e+00 1.336763031e+01 1.985464090e+01 2.62 8.199098888e-01 1.177001177e+01 1.807690127e+01 2.64 2.527700766e-01 1.027880852e+01 1.641448343e+01 2.66 -2.312683419e-01 8.891788164e+00 1.485719175e+01 2.68 -6.371173591e-01 7.606511668e+00 1.339564484e+01 2.70 -9.699642187e-01 6.420319629e+00 1.202159585e+01 2.72 -1.235250520e+00 5.330321529e+00 1.072820045e+01 2.74 -1.438643613e+00 4.333388798e+00 9.510175796e+00 2.76 -1.585999776e+00 3.426152562e+00 8.363786948e+00 2.78 -1.683318818e+00 2.605007069e+00 7.286615266e+00 2.80 -1.736689982e+00 1.866119879e+00 6.277129162e+00 2.82 -1.752229319e+00 1.205449972e+00 5.334187476e+00 2.84 -1.736009052e+00 6.187748595e-01 4.456669330e+00 2.86 -1.693979871e+00 1.017276193e-01 3.643331798e+00 2.88 -1.631887586e+00 -3.501556659e-01 2.892812090e+00 2.90 -1.555186046e+00 -7.413783656e-01 2.203643900e+00 2.92 -1.468948727e+00 -1.076417246e+00 1.574255871e+00 2.94 -1.377781881e+00 -1.359651409e+00 1.002966044e+00 2.96 -1.285742504e+00 -1.595292309e+00 4.879771015e-01 2.98 -1.196264776e+00 -1.787323882e+00 2.737285014e-02 3.00 -1.112098919e+00 -1.939464398e+00 -3.808838755e-01 3.02 -1.035266850e+00 -2.055162116e+00 -7.389516703e-01 3.04 -9.670396067e-01 -2.137632656e+00 -1.049109164e+00 3.06 -9.079424555e-01 -2.189934643e+00 -1.313751552e+00 3.08 -8.577946420e-01 -2.215062151e+00 -1.535384833e+00 3.10 -8.157913684e-01 -2.216016180e+00 -1.716617544e+00 3.12 -7.806340861e-01 -2.195820471e+00 -1.860149805e+00 3.14 -7.507092432e-01 -2.157480218e+00 -1.968759519e+00 3.16 -7.243028831e-01 -2.103919854e+00 -2.045285615e+00 3.18 -6.998199577e-01 -2.037931618e+00 -2.092608294e+00 3.20 -6.759616203e-01 -1.962135235e+00 -2.113626321e+00 3.22 -6.518177119e-01 -1.878941320e+00 -2.111231493e+00 3.24 -6.268644072e-01 -1.790517988e+00 -2.088280567e+00 3.26 -6.008950582e-01 -1.698762850e+00 -2.047565055e+00 3.28 -5.739188154e-01 -1.605283044e+00 -1.991779506e+00 3.30 -5.460554999e-01 -1.511386234e+00 -1.923489073e+00 3.32 -5.174619062e-01 -1.418085334e+00 -1.845097449e+00 3.34 -4.883027189e-01 -1.326119064e+00 -1.758816540e+00 3.36 -4.587450016e-01 -1.235988773e+00 -1.666639618e+00 3.38 -4.289574735e-01 -1.148009132e+00 -1.570320089e+00 3.40 -3.991099890e-01 -1.062366421e+00 -1.471358455e+00 3.42 -3.693728895e-01 -9.791742408e-01 -1.371000430e+00 3.44 -3.399162080e-01 -8.985152042e-01 -1.270249247e+00 3.46 -3.109087149e-01 -8.204616280e-01 -1.169894743e+00 3.48 -2.825167896e-01 -7.450796808e-01 -1.070560201e+00 3.50 -2.549031082e-01 -6.724331840e-01 -9.727646900e-01 3.52 -2.282251342e-01 -6.026020445e-01 -8.769934700e-01 3.54 -2.026334056e-01 -5.357123247e-01 -7.837628117e-01 3.56 -1.782696148e-01 -4.719590478e-01 -6.936610541e-01 3.58 -1.552644829e-01 -4.116051995e-01 -6.073501297e-01 3.60 -1.337354420e-01 -3.549540743e-01 -5.255254419e-01 3.62 -1.137841478e-01 -3.023073326e-01 -4.488530900e-01 3.64 -9.549386443e-02 -2.539283732e-01 -3.779145906e-01 3.66 -7.892678518e-02 -2.100213178e-01 -3.131752758e-01 3.68 -6.412138103e-02 -1.707208620e-01 -2.549696574e-01 3.70 -5.108990587e-02 -1.360856530e-01 -2.034928336e-01 3.72 -3.981623114e-02 -1.060930049e-01 -1.587946099e-01 3.74 -3.025423292e-02 -8.063523767e-02 -1.207766498e-01 3.76 -2.232700806e-02 -5.951833048e-02 -8.919352025e-02 3.78 -1.592724454e-02 -4.246370447e-02 -6.365864770e-02 3.80 -1.091910202e-02 -2.911402897e-02 -4.365629075e-02 3.82 -7.141949414e-03 -1.904392093e-02 -2.856061169e-02 3.84 -4.416226652e-03 -1.177620548e-02 -1.766266267e-02 3.86 -2.551509854e-03 -6.803920403e-03 -1.020544388e-02 3.88 -1.356526281e-03 -3.617380393e-03 -5.425975623e-03 3.90 -6.503740974e-04 -1.734327019e-03 -2.601474411e-03 3.92 -2.735991888e-04 -7.295973522e-04 -1.094394029e-03 3.94 -9.722622840e-05 -2.592699023e-04 -3.889046880e-04 3.96 -2.764282029e-05 -7.371418550e-05 -1.105712702e-04 3.98 -5.801971386e-06 -1.547192365e-05 -2.320788529e-05 4.00 -7.938159069e-07 -2.116842418e-06 -3.175263626e-06 4.02 -5.777415062e-08 -1.540644016e-07 -2.310966025e-07 4.04 -1.566327991e-09 -4.176874643e-09 -6.265311965e-09 4.06 -7.960879009e-12 -2.122901069e-11 -3.184351604e-11 4.08 -1.666590775e-15 -4.444242067e-15 -6.666363100e-15 4.10 -2.299823888e-22 -6.132863703e-22 -9.199295554e-22 4.12 -1.143537780e-39 -3.049434080e-39 -4.574151120e-39 4.14 -3.507228806e-167 -9.352610149e-167 -1.402891522e-166 4.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 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