# 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 = STe # 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 2.425922268e+04 2.425922268e+04 nan nan 0.76 nan nan nan nan 2.062115631e+04 2.062115631e+04 nan nan 0.78 nan nan nan nan 1.759295194e+04 1.759295194e+04 nan nan 0.80 nan nan nan nan 1.507152318e+04 1.507152318e+04 nan nan 0.82 nan nan nan nan 1.296866284e+04 1.296866284e+04 nan nan 0.84 nan nan nan nan 1.120813034e+04 1.120813034e+04 nan nan 0.86 2.320778728e+04 2.320778728e+04 nan nan 9.724289967e+03 9.724289967e+03 nan nan 0.88 2.022224059e+04 2.022224059e+04 nan nan 8.464297730e+03 8.464297730e+03 nan nan 0.90 1.765045005e+04 1.765045005e+04 nan nan 7.382993107e+03 7.382993107e+03 nan nan 0.92 1.542017179e+04 1.542017179e+04 nan nan 6.448296928e+03 6.448296928e+03 nan nan 0.94 1.348696950e+04 1.348696950e+04 2.289377158e+04 2.289377158e+04 5.641450336e+03 5.641450336e+03 2.543528752e+04 2.543528752e+04 0.96 1.182037224e+04 1.182037224e+04 2.009722781e+04 2.009722781e+04 4.946775788e+03 4.946775788e+03 2.242210828e+04 2.242210828e+04 0.98 1.038958848e+04 1.038958848e+04 1.769108140e+04 1.769108140e+04 4.347917602e+03 4.347917602e+03 1.981689255e+04 1.981689255e+04 1.00 9.161536103e+03 9.161536103e+03 1.561953906e+04 1.561953906e+04 3.830019001e+03 3.830019001e+03 1.754955800e+04 1.754955800e+04 1.02 8.102702242e+03 8.102702242e+03 1.383480450e+04 1.383480450e+04 3.381389062e+03 3.381389062e+03 1.556654596e+04 1.556654596e+04 1.04 7.183635677e+03 7.183635677e+03 1.229563824e+04 1.229563824e+04 2.992330076e+03 2.992330076e+03 1.382889274e+04 1.382889274e+04 1.06 6.383584205e+03 6.383584205e+03 1.096323569e+04 1.096323569e+04 2.653435433e+03 2.653435433e+03 1.230503086e+04 1.230503086e+04 1.08 5.688190916e+03 5.688190916e+03 9.801039485e+03 9.801039485e+03 2.356073497e+03 2.356073497e+03 1.096649429e+04 1.096649429e+04 1.10 5.083885206e+03 5.083885206e+03 8.778542612e+03 8.778542611e+03 2.093838758e+03 2.093838758e+03 9.788174664e+03 9.788174664e+03 1.12 4.556886944e+03 4.556886944e+03 7.873989325e+03 7.873989325e+03 1.862639667e+03 1.862639667e+03 8.749757001e+03 8.749757001e+03 1.14 4.094956871e+03 4.094956871e+03 7.072386407e+03 7.072386408e+03 1.659337482e+03 1.659337482e+03 7.834749062e+03 7.834749062e+03 1.16 3.688431804e+03 3.688431804e+03 6.361783124e+03 6.361783124e+03 1.480658896e+03 1.480658896e+03 7.028353284e+03 7.028353284e+03 1.18 3.329385287e+03 3.329385287e+03 5.731005910e+03 5.731005910e+03 1.323224684e+03 1.323224684e+03 6.316408606e+03 6.316408606e+03 1.20 3.010464588e+03 3.010464588e+03 5.169009563e+03 5.169009563e+03 1.183974364e+03 1.183974364e+03 5.685703516e+03 5.685703516e+03 1.22 2.724549929e+03 2.724549929e+03 4.665606041e+03 4.665606041e+03 1.060445066e+03 1.060445066e+03 5.125096248e+03 5.125096248e+03 1.24 2.465526678e+03 2.465526678e+03 4.212239164e+03 4.212239164e+03 9.507084253e+02 9.507084253e+02 4.626082189e+03 4.626082189e+03 1.26 2.229341760e+03 2.229341760e+03 3.802715140e+03 3.802715140e+03 8.532552916e+02 8.532552916e+02 4.182046563e+03 4.182046563e+03 1.28 2.013876768e+03 2.013876768e+03 3.433273917e+03 3.433273917e+03 7.669146933e+02 7.669146933e+02 3.787335847e+03 3.787335847e+03 1.30 1.817722526e+03 1.817722526e+03 3.101269912e+03 3.101269912e+03 6.906135485e+02 6.906135485e+02 3.436686262e+03 3.436686262e+03 1.32 1.639408099e+03 1.639408099e+03 2.804033688e+03 2.804033688e+03 6.232357943e+02 6.232357943e+02 3.124866256e+03 3.124866256e+03 1.34 1.477370881e+03 1.477370881e+03 2.538724559e+03 2.538724559e+03 5.636658945e+02 5.636658945e+02 2.846731960e+03 2.846731960e+03 1.36 1.330137773e+03 1.330137773e+03 2.302463673e+03 2.302463673e+03 5.108648497e+02 5.108648497e+02 2.597557617e+03 2.597557617e+03 1.38 1.196523600e+03 1.196523600e+03 2.092433205e+03 2.092433205e+03 4.639262934e+02 4.639262934e+02 2.373260843e+03 2.373260843e+03 1.40 1.075709396e+03 1.075709396e+03 1.905912266e+03 1.905912266e+03 4.221013336e+02 4.221013336e+02 2.170410349e+03 2.170410349e+03 1.42 9.671018818e+02 9.671018818e+02 1.740188155e+03 1.740188155e+03 3.847512593e+02 3.847512593e+02 1.986158028e+03 1.986158028e+03 1.44 8.701075388e+02 8.701075388e+02 1.592412049e+03 1.592412049e+03 3.512541648e+02 3.512541648e+02 1.818260338e+03 1.818260338e+03 1.46 7.840308048e+02 7.840308048e+02 1.459668820e+03 1.459668820e+03 3.209869271e+02 3.209869271e+02 1.665101444e+03 1.665101444e+03 1.48 7.080694593e+02 7.080694593e+02 1.339271268e+03 1.339271268e+03 2.933814235e+02 2.933814235e+02 1.525509105e+03 1.525509105e+03 1.50 6.413322670e+02 6.413322670e+02 1.229085605e+03 1.229085605e+03 2.679866922e+02 2.679866922e+02 1.398482480e+03 1.398482480e+03 1.52 5.828669950e+02 5.828669950e+02 1.127677699e+03 1.127677699e+03 2.444913463e+02 2.444913463e+02 1.283026222e+03 1.283026222e+03 1.54 5.316954471e+02 5.316954471e+02 1.034181233e+03 1.034181233e+03 2.226977059e+02 2.226977059e+02 1.178095292e+03 1.178095292e+03 1.56 4.868484610e+02 4.868484610e+02 9.480429182e+02 9.480429182e+02 2.024859531e+02 2.024859531e+02 1.082604870e+03 1.082604870e+03 1.58 4.473961629e+02 4.473961629e+02 8.688167288e+02 8.688167288e+02 1.837804744e+02 1.837804744e+02 9.954892003e+02 9.954892003e+02 1.60 4.124772436e+02 4.124772436e+02 7.960534927e+02 7.960534927e+02 1.665158534e+02 1.665158534e+02 9.157746157e+02 9.157746157e+02 1.62 3.813227933e+02 3.813227933e+02 7.292771922e+02 7.292771922e+02 1.506217525e+02 1.506217525e+02 8.426280733e+02 8.426280733e+02 1.64 3.532591625e+02 3.532591625e+02 6.680082766e+02 6.680082766e+02 1.360235279e+02 1.360235279e+02 7.753658804e+02 7.753658804e+02 1.66 3.277118660e+02 3.277118660e+02 6.118022452e+02 6.118022452e+02 1.226467187e+02 1.226467187e+02 7.134239611e+02 7.134239611e+02 1.68 3.042339956e+02 3.042339956e+02 5.602873758e+02 5.602873758e+02 1.104220052e+02 1.104220052e+02 6.563123193e+02 6.563123193e+02 1.70 2.825155181e+02 2.825155181e+02 5.131824839e+02 5.131824839e+02 9.928820677e+01 9.928820677e+01 6.036000352e+02 6.036000352e+02 1.72 2.623413258e+02 2.623413258e+02 4.702775650e+02 4.702775650e+02 8.919057315e+01 8.919057315e+01 5.549273268e+02 5.549273268e+02 1.74 2.435399788e+02 2.435399788e+02 4.313854297e+02 4.313854297e+02 8.007457328e+01 8.007457328e+01 5.100086694e+02 5.100086694e+02 1.76 2.259702518e+02 2.259702518e+02 3.963007454e+02 3.963007454e+02 7.188012604e+01 7.188012604e+01 4.686183526e+02 4.686183526e+02 1.78 2.095278680e+02 2.095278680e+02 3.647856610e+02 3.647856610e+02 6.453983487e+01 6.453983487e+01 4.305626506e+02 4.305626506e+02 1.80 1.941446540e+02 1.941446540e+02 3.365683201e+02 3.365683201e+02 5.797947907e+01 5.797947907e+01 3.956530274e+02 3.956530274e+02 1.82 1.797749673e+02 1.797749673e+02 3.113444933e+02 3.113444933e+02 5.211931132e+01 5.211931132e+01 3.636951415e+02 3.636951415e+02 1.84 1.663786742e+02 1.663786742e+02 2.887820453e+02 2.887820453e+02 4.687618462e+01 4.687618462e+01 3.344909318e+02 3.344909318e+02 1.86 1.539124109e+02 1.539124109e+02 2.685294063e+02 2.685294063e+02 4.216658138e+01 4.216658138e+01 3.078458578e+02 3.078458578e+02 1.88 1.423288302e+02 1.423288302e+02 2.502291067e+02 2.502291067e+02 3.791039382e+01 3.791039382e+01 2.835755242e+02 2.835755242e+02 1.90 1.315782660e+02 1.315782660e+02 2.335367522e+02 2.335367522e+02 3.403503155e+01 3.403503155e+01 2.615081270e+02 2.615081270e+02 1.92 1.216110058e+02 1.216110058e+02 2.181443647e+02 2.181443647e+02 3.047928432e+01 3.047928432e+01 2.414815950e+02 2.414815950e+02 1.94 1.123795410e+02 1.123795410e+02 2.038044261e+02 2.038044261e+02 2.719639311e+01 2.719639311e+01 2.233384542e+02 2.233384542e+02 1.96 1.038397679e+02 1.038397679e+02 1.903465751e+02 1.903465751e+02 2.415541368e+01 2.415541368e+01 2.069227244e+02 2.069227244e+02 1.98 9.595008996e+01 9.595008996e+01 1.776753276e+02 1.776753276e+02 2.133918334e+01 2.133918334e+01 1.920781663e+02 1.920781663e+02 2.00 8.866849599e+01 8.866849599e+01 1.657448673e+02 1.657448673e+02 1.873862735e+01 1.873862735e+01 1.786453606e+02 1.786453606e+02 2.02 8.194959164e+01 8.194959164e+01 1.545272626e+02 1.545272626e+02 1.634692722e+01 1.634692722e+01 1.664599673e+02 1.664599673e+02 2.04 7.574367943e+01 7.574367943e+01 1.439953284e+02 1.439953284e+02 1.415698279e+01 1.415698279e+01 1.553559893e+02 1.553559893e+02 2.06 6.999774409e+01 6.999774409e+01 1.341194733e+02 1.341194733e+02 1.216112502e+01 1.216112502e+01 1.451737680e+02 1.451737680e+02 2.08 6.465745744e+01 6.465745744e+01 1.248681442e+02 1.248681442e+02 1.035113570e+01 1.035113570e+01 1.357699922e+02 1.357699922e+02 2.10 5.967001289e+01 5.967001289e+01 1.162087145e+02 1.162087145e+02 8.718252119e+00 8.718252119e+00 1.270267785e+02 1.270267785e+02 2.12 5.498760135e+01 5.498760135e+01 1.081086256e+02 1.081086256e+02 7.253185282e+00 7.253185282e+00 1.188560724e+02 1.188560724e+02 2.14 5.057092460e+01 5.057092460e+01 1.005366176e+02 1.005366176e+02 5.946154396e+00 5.946154396e+00 1.111964414e+02 1.111964414e+02 2.16 4.639166402e+01 4.639166402e+01 9.346373218e+01 9.346373218e+01 4.786937920e+00 4.786937920e+00 1.040037619e+02 1.040037619e+02 2.18 4.243265422e+01 4.243265422e+01 8.686367030e+01 8.686367030e+01 3.764941526e+00 3.764941526e+00 9.724226387e+01 9.724226387e+01 2.20 3.868526094e+01 3.868526094e+01 8.071218456e+01 8.071218456e+01 2.869283786e+00 2.869283786e+00 9.088047518e+01 9.088047518e+01 2.22 3.514522900e+01 3.514522900e+01 7.498563229e+01 7.498563229e+01 2.088901611e+00 2.088901611e+00 8.489015949e+01 8.489015949e+01 2.24 3.180944110e+01 3.180944110e+01 6.965943798e+01 6.965943798e+01 1.412679353e+00 1.412679353e+00 7.924590749e+01 7.924590749e+01 2.26 2.867466053e+01 2.867466053e+01 6.470733830e+01 6.470733830e+01 8.296077110e-01 8.296077110e-01 7.392535907e+01 7.392535907e+01 2.28 2.573732259e+01 2.573732259e+01 6.010156895e+01 6.010156895e+01 3.289797913e-01 3.289797913e-01 6.890977785e+01 6.890977785e+01 2.30 2.299350477e+01 2.299350477e+01 5.581358765e+01 5.581358765e+01 -9.937099350e-02 -9.937099350e-02 6.418407975e+01 6.418407975e+01 2.32 2.043889780e+01 2.043889780e+01 5.181510324e+01 5.181510324e+01 -4.647972894e-01 -4.647972894e-01 5.973585436e+01 5.973585436e+01 2.34 1.806877889e+01 1.806877889e+01 4.807933012e+01 4.807933013e+01 -7.755581033e-01 -7.755581033e-01 5.555374433e+01 5.555374433e+01 2.36 1.587799063e+01 1.587799063e+01 4.458228929e+01 4.458228929e+01 -1.038599247e+00 -1.038599247e+00 5.162609976e+01 5.162609976e+01 2.38 1.386092635e+01 1.386092635e+01 4.130382696e+01 4.130382696e+01 -1.259496437e+00 -1.259496437e+00 4.794048695e+01 4.794048695e+01 2.40 1.201152289e+01 1.201152289e+01 3.822793370e+01 3.822793370e+01 -1.442662763e+00 -1.442662763e+00 4.448375252e+01 4.448375252e+01 2.42 1.032326151e+01 1.032326151e+01 3.534207483e+01 3.534207483e+01 -1.591830283e+00 -1.591830283e+00 4.124222394e+01 4.124222394e+01 2.44 8.789178030e+00 8.789178030e+00 3.263570842e+01 3.263570842e+01 -1.710621564e+00 -1.710621564e+00 3.820197360e+01 3.820197360e+01 2.46 7.401882692e+00 7.401882692e+00 3.009875439e+01 3.009875439e+01 -1.802878410e+00 -1.802878410e+00 3.534915200e+01 3.534915200e+01 2.48 6.153590732e+00 6.153590732e+00 2.772080646e+01 2.772080646e+01 -1.872583834e+00 -1.872583834e+00 3.267037025e+01 3.267037025e+01 2.50 5.036164252e+00 5.036164252e+00 2.549109434e+01 2.549109434e+01 -1.923610900e+00 -1.923610900e+00 3.015308790e+01 3.015308790e+01 2.52 4.041166191e+00 4.041166191e+00 2.339869496e+01 2.339869496e+01 -1.959561158e+00 -1.959561158e+00 2.778593759e+01 2.778593759e+01 2.54 3.159927248e+00 3.159927248e+00 2.143278362e+01 2.143278362e+01 -1.983674988e+00 -1.983674988e+00 2.555890566e+01 2.555890566e+01 2.56 2.383626794e+00 2.383626794e+00 1.958293313e+01 1.958293313e+01 -1.998751447e+00 -1.998751447e+00 2.346330837e+01 2.346330837e+01 2.58 1.703389062e+00 1.703389062e+00 1.783945554e+01 1.783945554e+01 -2.007073423e+00 -2.007073423e+00 2.149157457e+01 2.149157457e+01 2.60 1.110395926e+00 1.110395926e+00 1.619375561e+01 1.619375561e+01 -2.010350518e+00 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