# 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 = CdTe # 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 2.445888445e+04 2.445888445e+04 nan nan 0.76 nan nan nan nan 2.084058862e+04 2.084058862e+04 nan nan 0.78 nan nan nan nan 1.781017800e+04 1.781017800e+04 nan nan 0.80 nan nan nan nan 1.526397068e+04 1.526397068e+04 nan nan 0.82 nan nan nan nan 1.312372495e+04 1.312372495e+04 nan nan 0.84 nan nan nan nan 1.132770717e+04 1.132770717e+04 nan nan 0.86 2.321578917e+04 2.321578917e+04 nan nan 9.819373469e+03 9.819373469e+03 nan nan 0.88 2.022675297e+04 2.022675297e+04 nan nan 8.546186387e+03 8.546186387e+03 nan nan 0.90 1.768290656e+04 1.768290656e+04 nan nan 7.462551109e+03 7.462551109e+03 nan nan 0.92 1.551033923e+04 1.551033923e+04 nan nan 6.534403597e+03 6.534403597e+03 nan nan 0.94 1.364507596e+04 1.364507596e+04 2.306605308e+04 2.306605309e+04 5.738007218e+03 5.738007219e+03 2.545894206e+04 2.545894206e+04 0.96 1.203036334e+04 1.203036334e+04 2.032156986e+04 2.032156986e+04 5.052079627e+03 5.052079627e+03 2.241051286e+04 2.241051286e+04 0.98 1.061800287e+04 1.061800287e+04 1.793595821e+04 1.793595821e+04 4.456248231e+03 4.456248231e+03 1.978199504e+04 1.978199504e+04 1.00 9.375286347e+03 9.375286347e+03 1.585332298e+04 1.585332298e+04 3.934599777e+03 3.934599777e+03 1.751250111e+04 1.751250111e+04 1.02 8.282760483e+03 8.282760483e+03 1.403369765e+04 1.403369765e+04 3.476379536e+03 3.476379536e+03 1.554878398e+04 1.554878398e+04 1.04 7.326252190e+03 7.326252190e+03 1.244407532e+04 1.244407532e+04 3.073883112e+03 3.073883112e+03 1.384370245e+04 1.384370245e+04 1.06 6.493457211e+03 6.493457211e+03 1.105552624e+04 1.105552624e+04 2.720874128e+03 2.720874128e+03 1.235349325e+04 1.235349325e+04 1.08 5.770958834e+03 5.770958834e+03 9.844221550e+03 9.844221550e+03 2.412239881e+03 2.412239881e+03 1.104048500e+04 1.104048500e+04 1.10 5.143852352e+03 5.143852352e+03 8.790113184e+03 8.790113183e+03 2.143626999e+03 2.143626999e+03 9.877836491e+03 9.877836491e+03 1.12 4.597640864e+03 4.597640864e+03 7.873286359e+03 7.873286359e+03 1.910434488e+03 1.910434488e+03 8.847881869e+03 8.847881869e+03 1.14 4.120015246e+03 4.120015246e+03 7.072814719e+03 7.072814719e+03 1.707409762e+03 1.707409762e+03 7.936578110e+03 7.936578110e+03 1.16 3.700861071e+03 3.700861071e+03 6.368152390e+03 6.368152390e+03 1.529110106e+03 1.529110106e+03 7.130329020e+03 7.130329020e+03 1.18 3.331557822e+03 3.331557822e+03 5.741973277e+03 5.741973277e+03 1.370923659e+03 1.370923659e+03 6.415917021e+03 6.415917021e+03 1.20 3.004950356e+03 3.004950356e+03 5.182640813e+03 5.182640813e+03 1.229935458e+03 1.229935458e+03 5.781318298e+03 5.781318298e+03 1.22 2.715401130e+03 2.715401130e+03 4.683188920e+03 4.683188920e+03 1.104634931e+03 1.104634931e+03 5.216296493e+03 5.216296493e+03 1.24 2.458805017e+03 2.458805017e+03 4.237923454e+03 4.237923454e+03 9.938451181e+02 9.938451181e+02 4.712605113e+03 4.712605113e+03 1.26 2.231780439e+03 2.231780439e+03 3.841074657e+03 3.841074657e+03 8.961831692e+02 8.961831692e+02 4.263122123e+03 4.263122123e+03 1.28 2.030693610e+03 2.030693610e+03 3.486827098e+03 3.486827098e+03 8.100157613e+02 8.100157613e+02 3.861147534e+03 3.861147534e+03 1.30 1.851477578e+03 1.851477578e+03 3.169305554e+03 3.169305554e+03 7.335620540e+02 7.335620540e+02 3.500712931e+03 3.500712931e+03 1.32 1.689948594e+03 1.689948594e+03 2.882803081e+03 2.882803081e+03 6.651024061e+02 6.651024061e+02 3.177060644e+03 3.177060644e+03 1.34 1.542461340e+03 1.542461340e+03 2.622597536e+03 2.622597536e+03 6.032591012e+02 6.032591012e+02 2.886549843e+03 2.886549843e+03 1.36 1.406551738e+03 1.406551738e+03 2.385686148e+03 2.385686148e+03 5.471883855e+02 5.471883855e+02 2.626197002e+03 2.626197002e+03 1.38 1.280973159e+03 1.280973159e+03 2.170527429e+03 2.170527429e+03 4.964789794e+02 4.964789794e+02 2.393303225e+03 2.393303225e+03 1.40 1.165127454e+03 1.165127454e+03 1.976033184e+03 1.976033184e+03 4.508547980e+02 4.508547980e+02 2.185178123e+03 2.185178123e+03 1.42 1.058595151e+03 1.058595151e+03 1.800993273e+03 1.800993273e+03 4.100074555e+02 4.100074555e+02 1.999068885e+03 1.999068885e+03 1.44 9.609415189e+02 9.609415189e+02 1.644012334e+03 1.644012334e+03 3.735688986e+02 3.735688986e+02 1.832223855e+03 1.832223855e+03 1.46 8.716670082e+02 8.716670082e+02 1.503551194e+03 1.503551194e+03 3.411128838e+02 3.411128838e+02 1.681983305e+03 1.681983305e+03 1.48 7.902221569e+02 7.902221569e+02 1.377980317e+03 1.377980317e+03 3.121652135e+02 3.121652135e+02 1.545941331e+03 1.545941331e+03 1.50 7.160428347e+02 7.160428347e+02 1.265624726e+03 1.265624726e+03 2.862252638e+02 2.862252638e+02 1.422102826e+03 1.422102826e+03 1.52 6.485968313e+02 6.485968313e+02 1.164793237e+03 1.164793237e+03 2.627992598e+02 2.627992598e+02 1.308878837e+03 1.308878837e+03 1.54 5.874285471e+02 5.874285471e+02 1.073816848e+03 1.073816848e+03 2.414383976e+02 2.414383976e+02 1.205009146e+03 1.205009146e+03 1.56 5.321779368e+02 5.321779368e+02 9.911169532e+02 9.911169532e+02 2.217668293e+02 2.217668293e+02 1.109545862e+03 1.109545862e+03 1.58 4.825548508e+02 4.825548508e+02 9.152843249e+02 9.152843249e+02 2.034898696e+02 2.034898696e+02 1.021785953e+03 1.021785953e+03 1.60 4.382830469e+02 4.382830469e+02 8.451649489e+02 8.451649489e+02 1.863953001e+02 1.863953001e+02 9.411441826e+02 9.411441826e+02 1.62 3.990543491e+02 3.990543491e+02 7.799295433e+02 7.799295433e+02 1.703568575e+02 1.703568575e+02 8.670973641e+02 8.670973641e+02 1.64 3.645100542e+02 3.645100542e+02 7.190360404e+02 7.190360404e+02 1.553160889e+02 1.553160889e+02 7.991771285e+02 7.991771285e+02 1.66 3.342370762e+02 3.342370762e+02 6.621076711e+02 6.621076711e+02 1.412442265e+02 1.412442265e+02 7.369413666e+02 7.369413666e+02 1.68 3.077688406e+02 3.077688406e+02 6.088687899e+02 6.088687899e+02 1.281191124e+02 1.281191124e+02 6.799362835e+02 6.799362835e+02 1.70 2.845912123e+02 2.845912123e+02 5.591369185e+02 5.591369185e+02 1.159187044e+02 1.159187044e+02 6.276845431e+02 6.276845431e+02 1.72 2.641571015e+02 2.641571015e+02 5.127988344e+02 5.127988344e+02 1.046181760e+02 1.046181760e+02 5.797046136e+02 5.797046136e+02 1.74 2.459138482e+02 2.459138482e+02 4.697677922e+02 4.697677922e+02 9.418877022e+01 9.418877022e+01 5.355443891e+02 5.355443891e+02 1.76 2.293450609e+02 2.293450609e+02 4.299518304e+02 4.299518304e+02 8.459771372e+01 8.459771372e+01 4.948087575e+02 4.948087575e+02 1.78 2.140210705e+02 2.140210705e+02 3.932447984e+02 3.932447984e+02 7.580854331e+01 7.580854331e+01 4.571622237e+02 4.571622237e+02 1.80 1.996401654e+02 1.996401654e+02 3.595272006e+02 3.595272006e+02 6.778180280e+01 6.778180280e+01 4.223071487e+02 4.223071487e+02 1.82 1.860355165e+02 1.860355165e+02 3.286690686e+02 3.286690686e+02 6.047612635e+01 6.047612635e+01 3.899677058e+02 3.899677058e+02 1.84 1.731374601e+02 1.731374601e+02 3.005338456e+02 3.005338456e+02 5.384961100e+01 5.384961100e+01 3.598995872e+02 3.598995872e+02 1.86 1.609180161e+02 1.609180161e+02 2.749826043e+02 2.749826043e+02 4.786118953e+01 4.786118953e+01 3.319093524e+02 3.319093524e+02 1.88 1.493584880e+02 1.493584880e+02 2.518772559e+02 2.518772559e+02 4.247148907e+01 4.247148907e+01 3.058628641e+02 3.058628641e+02 1.90 1.384429056e+02 1.384429056e+02 2.310809364e+02 2.310809364e+02 3.764258974e+01 3.764258974e+01 2.816739309e+02 2.816739309e+02 1.92 1.281576124e+02 1.281576124e+02 2.124543706e+02 2.124543706e+02 3.333651627e+01 3.333651627e+01 2.592802990e+02 2.592802990e+02 1.94 1.184902382e+02 1.184902382e+02 1.958493174e+02 1.958493174e+02 2.951326367e+01 2.951326367e+01 2.386243359e+02 2.386243359e+02 1.96 1.094280657e+02 1.094280657e+02 1.811025985e+02 1.811025985e+02 2.612970747e+01 2.612970747e+01 2.196443766e+02 2.196443766e+02 1.98 1.009566377e+02 1.009566377e+02 1.680335622e+02 1.680335622e+02 2.313981847e+01 2.313981847e+01 2.022716471e+02 2.022716471e+02 2.00 9.305909871e+01 9.305909871e+01 1.564452755e+02 1.564452755e+02 2.049564769e+01 2.049564769e+01 1.864295325e+02 1.864295325e+02 2.02 8.571600334e+01 8.571600334e+01 1.461290746e+02 1.461290746e+02 1.814886934e+01 1.814886934e+01 1.720339418e+02 1.720339418e+02 2.04 7.890528842e+01 7.890528842e+01 1.368728385e+02 1.368728385e+02 1.605295661e+01 1.605295661e+01 1.589941229e+02 1.589941229e+02 2.06 7.260237898e+01 7.260237898e+01 1.284733845e+02 1.284733845e+02 1.416591572e+01 1.416591572e+01 1.472137574e+02 1.472137574e+02 2.08 6.678045847e+01 6.678045847e+01 1.207518519e+02 1.207518519e+02 1.245313461e+01 1.245313461e+01 1.365922182e+02 1.365922182e+02 2.10 6.141091799e+01 6.141091799e+01 1.135680725e+02 1.135680725e+02 1.088938416e+01 1.088938416e+01 1.270258031e+02 1.270258031e+02 2.12 5.646396402e+01 5.646396402e+01 1.068272263e+02 1.068272263e+02 9.458717054e+00 9.458717054e+00 1.184087905e+02 1.184087905e+02 2.14 5.190930368e+01 5.190930368e+01 1.004735013e+02 1.004735013e+02 8.151719831e+00 8.151719831e+00 1.106344139e+02 1.106344139e+02 2.16 4.771675196e+01 4.771675196e+01 9.447415851e+01 9.447415851e+01 6.961575024e+00 6.961575024e+00 1.035962297e+02 1.035962297e+02 2.18 4.385656222e+01 4.385656222e+01 8.880592500e+01 8.880592500e+01 5.881593660e+00 5.881593660e+00 9.719039495e+01 9.719039495e+01 2.20 4.029936038e+01 4.029936038e+01 8.344971141e+01 8.344971141e+01 4.904790326e+00 4.904790326e+00 9.131882728e+01 9.131882728e+01 2.22 3.701584508e+01 3.701584508e+01 7.838887797e+01 7.838887797e+01 4.024041802e+00 4.024041802e+00 8.589291591e+01 8.589291591e+01 2.24 3.397677673e+01 3.397677673e+01 7.360785522e+01 7.360785522e+01 3.232228225e+00 3.232228225e+00 8.083762828e+01 8.083762828e+01 2.26 3.115377876e+01 3.115377876e+01 6.909150755e+01 6.909150755e+01 2.522395492e+00 2.522395492e+00 7.609531809e+01 7.609531809e+01 2.28 2.852089717e+01 2.852089717e+01 6.482534959e+01 6.482534959e+01 1.887938462e+00 1.887938462e+00 7.162717882e+01 7.162717882e+01 2.30 2.605634086e+01 2.605634086e+01 6.079605543e+01 6.079605543e+01 1.322771516e+00 1.322771516e+00 6.741025522e+01 6.741025522e+01 2.32 2.374374571e+01 2.374374571e+01 5.699185436e+01 5.699185436e+01 8.214350033e-01 8.214350033e-01 6.343071481e+01 6.343071481e+01 2.34 2.157233325e+01 2.157233325e+01 5.340262612e+01 5.340262612e+01 3.790827560e-01 3.790827560e-01 5.967735171e+01 5.967735171e+01 2.36 1.953565152e+01 1.953565152e+01 5.001959133e+01 5.001959133e+01 -8.673496185e-03 -8.673496186e-03 5.613858198e+01 5.613858198e+01 2.38 1.762943466e+01 1.762943466e+01 4.683465477e+01 4.683465477e+01 -3.460146411e-01 -3.460146411e-01 5.280201084e+01 5.280201084e+01 2.40 1.584984995e+01 1.584984995e+01 4.383966782e+01 4.383966782e+01 -6.371366878e-01 -6.371366878e-01 4.965457821e+01 4.965457821e+01 2.42 1.419284439e+01 1.419284439e+01 4.102593038e+01 4.102593038e+01 -8.863352585e-01 -8.863352585e-01 4.668279128e+01 4.668279128e+01 2.44 1.265409163e+01 1.265409163e+01 3.838402499e+01 3.838402499e+01 -1.097967510e+00 -1.097967510e+00 4.387304818e+01 4.387304818e+01 2.46 1.122900425e+01 1.122900425e+01 3.590383055e+01 3.590383055e+01 -1.276387363e+00 -1.276387363e+00 4.121205159e+01 4.121205159e+01 2.48 9.912741955e+00 9.912741955e+00 3.357459472e+01 3.357459472e+01 -1.425890723e+00 -1.425890723e+00 3.868728831e+01 3.868728831e+01 2.50 8.700229558e+00 8.700229558e+00 3.138505521e+01 3.138505521e+01 -1.550656986e+00 -1.550656986e+00 3.628752074e+01 3.628752074e+01 2.52 7.586188064e+00 7.586188064e+00 2.932362411e+01 2.932362411e+01 -1.654679009e+00 -1.654679009e+00 3.400320171e+01 3.400320171e+01 2.54 6.565181733e+00 6.565181733e+00 2.737864447e+01 2.737864447e+01 -1.741680188e+00 -1.741680188e+00 3.182670101e+01 3.182670101e+01 2.56 5.631683134e+00 5.631683134e+00 2.553872156e+01 2.553872156e+01 -1.815020063e+00 -1.815020063e+00 2.975224623e+01 2.975224623e+01 2.58 4.780156802e+00 4.780156802e+00 2.379311794e+01 2.379311794e+01 -1.877594402e+00 -1.877594402e+00 2.777556011e+01 2.777556011e+01 2.60 4.005159053e+00 4.005159053e+00 2.213218111e+01 2.213218111e+01 -1.931742616e+00 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