# 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 = CdZn # 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 8.711896438e+03 8.711896438e+03 nan nan 0.76 nan nan nan nan 7.412699485e+03 7.412699485e+03 nan nan 0.78 nan nan nan nan 6.326765379e+03 6.326765379e+03 nan nan 0.80 nan nan nan nan 5.418766682e+03 5.418766682e+03 nan nan 0.82 nan nan nan nan 4.662639856e+03 4.662639856e+03 nan nan 0.84 nan nan nan nan 4.032664694e+03 4.032664694e+03 nan nan 0.86 8.268441422e+03 8.268441422e+03 nan nan 3.502693501e+03 3.502693501e+03 nan nan 0.88 7.214959412e+03 7.214959412e+03 nan nan 3.050591772e+03 3.050591772e+03 nan nan 0.90 6.313296554e+03 6.313296554e+03 nan nan 2.661494238e+03 2.661494238e+03 nan nan 0.92 5.532567386e+03 5.532567386e+03 nan nan 2.324482948e+03 2.324482948e+03 nan nan 0.94 4.851455904e+03 4.851455904e+03 8.216540107e+03 8.216540107e+03 2.031124403e+03 2.031124403e+03 9.044320667e+03 9.044320667e+03 0.96 4.257479332e+03 4.257479332e+03 7.223269738e+03 7.223269738e+03 1.776092692e+03 1.776092692e+03 7.958251975e+03 7.958251975e+03 0.98 3.741688652e+03 3.741688652e+03 6.360506541e+03 6.360506541e+03 1.555315129e+03 1.555315129e+03 7.026390031e+03 7.026390031e+03 1.00 3.294834460e+03 3.294834460e+03 5.610617385e+03 5.610617385e+03 1.364478672e+03 1.364478672e+03 6.224744758e+03 6.224744758e+03 1.02 2.907478071e+03 2.907478071e+03 4.958547006e+03 4.958547006e+03 1.199394089e+03 1.199394089e+03 5.529874986e+03 5.529874986e+03 1.04 2.570845766e+03 2.570845766e+03 4.392422784e+03 4.392422784e+03 1.056661430e+03 1.056661430e+03 4.922183146e+03 4.922183146e+03 1.06 2.277415255e+03 2.277415255e+03 3.901897355e+03 3.901897355e+03 9.335897533e+02 9.335897533e+02 4.387773840e+03 4.387773840e+03 1.08 2.021357965e+03 2.021357965e+03 3.476284115e+03 3.476284115e+03 8.276385353e+02 8.276385353e+02 3.916681475e+03 3.916681475e+03 1.10 1.798406210e+03 1.798406210e+03 3.104537562e+03 3.104537562e+03 7.361195200e+02 7.361195200e+02 3.500828163e+03 3.500828163e+03 1.12 1.604626638e+03 1.604626638e+03 2.776865440e+03 2.776865440e+03 6.564385063e+02 6.564385063e+02 3.133140832e+03 3.133140832e+03 1.14 1.435909262e+03 1.435909262e+03 2.486511719e+03 2.486511719e+03 5.865786922e+02 5.865786922e+02 2.807469114e+03 2.807469114e+03 1.16 1.288410125e+03 1.288410125e+03 2.229520037e+03 2.229520037e+03 5.251857278e+02 5.251857278e+02 2.518656445e+03 2.518656445e+03 1.18 1.159067774e+03 1.159067774e+03 2.002862785e+03 2.002862785e+03 4.712196775e+02 4.712196775e+02 2.262489834e+03 2.262489834e+03 1.20 1.045496271e+03 1.045496271e+03 1.803526586e+03 1.803526586e+03 4.237794739e+02 4.237794739e+02 2.035186235e+03 2.035186235e+03 1.22 9.455392775e+02 9.455392775e+02 1.628350343e+03 1.628350343e+03 3.820493809e+02 3.820493809e+02 1.833048500e+03 1.833048500e+03 1.24 8.570829728e+02 8.570829728e+02 1.473931021e+03 1.473931021e+03 3.452218897e+02 3.452218897e+02 1.652734496e+03 1.652734496e+03 1.26 7.780564245e+02 7.780564245e+02 1.336774002e+03 1.336774002e+03 3.124835145e+02 3.124835145e+02 1.491634451e+03 1.491634451e+03 1.28 7.066696962e+02 7.066696962e+02 1.213790780e+03 1.213790780e+03 2.831105753e+02 2.831105753e+02 1.347834468e+03 1.347834468e+03 1.30 6.416833080e+02 6.416833080e+02 1.102783636e+03 1.102783636e+03 2.565707359e+02 2.565707359e+02 1.219786861e+03 1.219786861e+03 1.32 5.823289565e+02 5.823289565e+02 1.002405697e+03 1.002405697e+03 2.325067471e+02 2.325067471e+02 1.106055938e+03 1.106055938e+03 1.34 5.280248151e+02 5.280248151e+02 9.117431025e+02 9.117431025e+02 2.106540299e+02 2.106540299e+02 1.005147888e+03 1.005147888e+03 1.36 4.782894308e+02 4.782894308e+02 8.300641556e+02 8.300641556e+02 1.908147796e+02 1.908147796e+02 9.154612931e+02 9.154612931e+02 1.38 4.327638595e+02 4.327638595e+02 7.566997944e+02 7.566997944e+02 1.728434671e+02 1.728434671e+02 8.353553138e+02 8.353553138e+02 1.40 3.911984873e+02 3.911984873e+02 6.909443345e+02 6.909443345e+02 1.566080914e+02 1.566080914e+02 7.632948196e+02 7.632948196e+02 1.42 3.534016048e+02 3.534016048e+02 6.320036181e+02 6.320036181e+02 1.419614652e+02 1.419614652e+02 6.979986711e+02 6.979986711e+02 1.44 3.191843537e+02 3.191843537e+02 5.790087827e+02 5.790087827e+02 1.287373528e+02 1.287373528e+02 6.384939085e+02 6.384939085e+02 1.46 2.883353453e+02 2.883353453e+02 5.310668667e+02 5.310668667e+02 1.167569930e+02 1.167569930e+02 5.840623916e+02 5.840623916e+02 1.48 2.606209430e+02 2.606209430e+02 4.873294683e+02 4.873294683e+02 1.058401636e+02 1.058401636e+02 5.341964375e+02 5.341964375e+02 1.50 2.357936896e+02 2.357936896e+02 4.470639712e+02 4.470639712e+02 9.582041240e+01 9.582041240e+01 4.885569540e+02 4.885569540e+02 1.52 2.136046786e+02 2.136046786e+02 4.097114737e+02 4.097114737e+02 8.656321415e+01 8.656321415e+01 4.468772871e+02 4.468772871e+02 1.54 1.938174077e+02 1.938174077e+02 3.749162547e+02 3.749162547e+02 7.797949507e+01 7.797949507e+01 4.088934654e+02 4.088934654e+02 1.56 1.762171651e+02 1.762171651e+02 3.424925046e+02 3.424925046e+02 7.002000395e+01 7.002000395e+01 3.743299000e+02 3.743299000e+02 1.58 1.606080433e+02 1.606080433e+02 3.123294369e+02 3.123294369e+02 6.265294593e+01 6.265294593e+01 3.428962373e+02 3.428962373e+02 1.60 1.467959464e+02 1.467959464e+02 2.843255505e+02 2.843255505e+02 5.584963627e+01 5.584963627e+01 3.142879817e+02 3.142879817e+02 1.62 1.345703361e+02 1.345703361e+02 2.583795209e+02 2.583795209e+02 4.958322246e+01 4.958322246e+01 2.881985179e+02 2.881985179e+02 1.64 1.237000303e+02 1.237000303e+02 2.343958223e+02 2.343958223e+02 4.383004596e+01 4.383004596e+01 2.643399949e+02 2.643399949e+02 1.66 1.139433050e+02 1.139433050e+02 2.122897517e+02 2.122897517e+02 3.857014534e+01 3.857014534e+01 2.424635405e+02 2.424635405e+02 1.68 1.050676298e+02 1.050676298e+02 1.919888624e+02 1.919888624e+02 3.378620022e+01 3.378620022e+01 2.223684240e+02 2.223684240e+02 1.70 9.687581018e+01 9.687581018e+01 1.734297562e+02 1.734297562e+02 2.946130381e+01 2.946130381e+01 2.038938228e+02 2.038938228e+02 1.72 8.922939900e+01 8.922939900e+01 1.565519721e+02 1.565519721e+02 2.557707723e+01 2.557707723e+01 1.869003096e+02 1.869003096e+02 1.74 8.205381177e+01 8.205381177e+01 1.412917766e+02 1.412917766e+02 2.211300102e+01 2.211300102e+01 1.712587850e+02 1.712587850e+02 1.76 7.531745484e+01 7.531745484e+01 1.275778368e+02 1.275778368e+02 1.904637063e+01 1.904637063e+01 1.568526217e+02 1.568526217e+02 1.78 6.900288647e+01 6.900288647e+01 1.153296609e+02 1.153296609e+02 1.635237573e+01 1.635237573e+01 1.435838525e+02 1.435838525e+02 1.80 6.309348749e+01 6.309348749e+01 1.044576669e+02 1.044576669e+02 1.400425380e+01 1.400425380e+01 1.313741807e+02 1.313741807e+02 1.82 5.757199935e+01 5.757199935e+01 9.486371891e+01 9.486371891e+01 1.197352110e+01 1.197352110e+01 1.201582295e+02 1.201582295e+02 1.84 5.242108919e+01 5.242108919e+01 8.644193847e+01 8.644193847e+01 1.023027945e+01 1.023027945e+01 1.098759391e+02 1.098759391e+02 1.86 4.762409914e+01 4.762409914e+01 7.907979427e+01 7.907979427e+01 8.743598506e+00 8.743598506e+00 1.004702285e+02 1.004702285e+02 1.88 4.316580140e+01 4.316580140e+01 7.265946948e+01 7.265946948e+01 7.481982275e+00 7.481982275e+00 9.188726429e+01 9.188726429e+01 1.90 3.903289957e+01 3.903289957e+01 6.705952359e+01 6.705952359e+01 6.413946256e+00 6.413946256e+00 8.407665591e+01 8.407665591e+01 1.92 3.521396991e+01 3.521396991e+01 6.215698809e+01 6.215698809e+01 5.508755048e+00 5.508755048e+00 7.699136795e+01 7.699136795e+01 1.94 3.169870478e+01 3.169870478e+01 5.783037602e+01 5.783037602e+01 4.737382160e+00 4.737382160e+00 7.058703748e+01 7.058703748e+01 1.96 2.847675355e+01 2.847675355e+01 5.396452465e+01 5.396452465e+01 4.073712913e+00 4.073712913e+00 6.482058865e+01 6.482058865e+01 1.98 2.553679549e+01 2.553679549e+01 5.045786682e+01 5.045786682e+01 3.495859751e+00 3.495859751e+00 5.964879068e+01 5.964879068e+01 2.00 2.286616466e+01 2.286616466e+01 4.723050979e+01 4.723050979e+01 2.987179263e+00 2.987179263e+00 5.502711146e+01 5.502711146e+01 2.02 2.045077994e+01 2.045077994e+01 4.422863406e+01 4.422863406e+01 2.536342496e+00 2.536342496e+00 5.090855834e+01 5.090855834e+01 2.04 1.827515174e+01 1.827515174e+01 4.142116962e+01 4.142116962e+01 2.136084190e+00 2.136084190e+00 4.724269527e+01 4.724269527e+01 2.06 1.632244901e+01 1.632244901e+01 3.879047222e+01 3.879047222e+01 1.781309964e+00 1.781309964e+00 4.397558340e+01 4.397558340e+01 2.08 1.457465333e+01 1.457465333e+01 3.632439408e+01 3.632439408e+01 1.467874684e+00 1.467874684e+00 4.105096288e+01 4.105096288e+01 2.10 1.301283173e+01 1.301283173e+01 3.401317725e+01 3.401317725e+01 1.192146357e+00 1.192146357e+00 3.841252036e+01 3.841252036e+01 2.12 1.161756300e+01 1.161756300e+01 3.184814509e+01 3.184814509e+01 9.506481528e-01 9.506481528e-01 3.600708950e+01 3.600708950e+01 2.14 1.036954435e+01 1.036954435e+01 2.982063949e+01 2.982063949e+01 7.398025794e-01 7.398025794e-01 3.378837479e+01 3.378837479e+01 2.16 9.250372573e+00 9.250372573e+00 2.792152219e+01 2.792152219e+01 5.559418953e-01 5.559418953e-01 3.172014289e+01 3.172014289e+01 2.18 8.243421458e+00 8.243421458e+00 2.614116426e+01 2.614116426e+01 3.954304939e-01 3.954304939e-01 2.977734671e+01 2.977734671e+01 2.20 7.334620606e+00 7.334620606e+00 2.446959537e+01 2.446959537e+01 2.547533673e-01 2.547533673e-01 2.794424174e+01 2.794424174e+01 2.22 6.512826789e+00 6.512826789e+00 2.289672172e+01 2.289672172e+01 1.305909175e-01 1.305909175e-01 2.621064801e+01 2.621064801e+01 2.24 5.769504093e+00 5.769504093e+00 2.141262568e+01 2.141262568e+01 1.990731990e-02 1.990731990e-02 2.456906454e+01 2.456906454e+01 2.26 5.097769213e+00 5.097769213e+00 2.000794228e+01 2.000794228e+01 -7.994890936e-02 -7.994890936e-02 2.301359876e+01 2.301359876e+01 2.28 4.491393842e+00 4.491393842e+00 1.867428008e+01 1.867428008e+01 -1.711452392e-01 -1.711452392e-01 2.153951192e+01 2.153951192e+01 2.30 3.944390656e+00 3.944390656e+00 1.740461974e+01 1.740461974e+01 -2.552909934e-01 -2.552909934e-01 2.014279282e+01 2.014279282e+01 2.32 3.451096325e+00 3.451096325e+00 1.619358858e+01 1.619358858e+01 -3.334227629e-01 -3.334227629e-01 1.881986011e+01 1.881986011e+01 2.34 3.006343737e+00 3.006343737e+00 1.503749917e+01 1.503749917e+01 -4.060801613e-01 -4.060801613e-01 1.756737151e+01 1.756737151e+01 2.36 2.605589400e+00 2.605589400e+00 1.393408818e+01 1.393408818e+01 -4.734742757e-01 -4.734742757e-01 1.638205303e+01 1.638205303e+01 2.38 2.244960542e+00 2.244960542e+00 1.288201809e+01 1.288201809e+01 -5.356969784e-01 -5.356969784e-01 1.526058096e+01 1.526058096e+01 2.40 1.921183710e+00 1.921183710e+00 1.188035114e+01 1.188035114e+01 -5.928751780e-01 -5.928751780e-01 1.419956638e+01 1.419956638e+01 2.42 1.631392236e+00 1.631392236e+00 1.092821982e+01 1.092821982e+01 -6.452059483e-01 -6.452059483e-01 1.319560977e+01 1.319560977e+01 2.44 1.372877209e+00 1.372877209e+00 1.002472826e+01 1.002472826e+01 -6.929146617e-01 -6.929146617e-01 1.224537254e+01 1.224537254e+01 2.46 1.142899377e+00 1.142899377e+00 9.168946545e+00 9.168946545e+00 -7.362216358e-01 -7.362216358e-01 1.134564686e+01 1.134564686e+01 2.48 9.386427182e-01 9.386427182e-01 8.359907259e+00 8.359907259e+00 -7.753353026e-01 -7.753353026e-01 1.049341684e+01 1.049341684e+01 2.50 7.572700168e-01 7.572700168e-01 7.596598069e+00 7.596598069e+00 -8.104526025e-01 -8.104526025e-01 9.685901862e+00 9.685901862e+00 2.52 5.959881616e-01 5.959881616e-01 6.877954584e+00 6.877954584e+00 -8.417597793e-01 -8.417597793e-01 8.920577982e+00 8.920577982e+00 2.54 4.520983722e-01 4.520983722e-01 6.202853991e+00 6.202853991e+00 -8.694331278e-01 -8.694331278e-01 8.195182973e+00 8.195182973e+00 2.56 3.230474425e-01 3.230474425e-01 5.570109660e+00 5.570109660e+00 -8.936396924e-01 -8.936396924e-01 7.507717777e+00 7.507717777e+00 2.58 2.064853117e-01 2.064853117e-01 4.978466937e+00 4.978466937e+00 -9.145379212e-01 -9.145379212e-01 6.856449285e+00 6.856449285e+00 2.60 1.003264162e-01 1.003264162e-01 4.426600404e+00 4.426600404e+00 -9.322782803e-01 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