# 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 = SSe # 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 2.072088536e+04 2.072088536e+04 nan nan 0.76 nan nan nan nan 1.759260709e+04 1.759260709e+04 nan nan 0.78 nan nan nan nan 1.500226178e+04 1.500226178e+04 nan nan 0.80 nan nan nan nan 1.285008881e+04 1.285008881e+04 nan nan 0.82 nan nan nan nan 1.105240971e+04 1.105240971e+04 nan nan 0.84 nan nan nan nan 9.544325134e+03 9.544325134e+03 nan nan 0.86 1.988272036e+04 1.988272036e+04 nan nan 8.277187005e+03 8.277187005e+03 nan nan 0.88 1.729994498e+04 1.729994498e+04 nan nan 7.206180784e+03 7.206180784e+03 nan nan 0.90 1.507168618e+04 1.507168618e+04 nan nan 6.288857509e+03 6.288857509e+03 nan nan 0.92 1.314318506e+04 1.314318506e+04 nan nan 5.494329622e+03 5.494329622e+03 nan nan 0.94 1.147917478e+04 1.147917478e+04 1.957002300e+04 1.957002300e+04 4.803759168e+03 4.803759168e+03 2.189545189e+04 2.189545189e+04 0.96 1.005146160e+04 1.005146160e+04 1.717133533e+04 1.717133533e+04 4.204119401e+03 4.204119401e+03 1.929224864e+04 1.929224864e+04 0.98 8.832271759e+03 8.832271759e+03 1.510947105e+04 1.510947105e+04 3.685113527e+03 3.685113527e+03 1.702634786e+04 1.702634786e+04 1.00 7.791706154e+03 7.791706154e+03 1.334235581e+04 1.334235581e+04 3.237924227e+03 3.237924227e+03 1.504606357e+04 1.504606357e+04 1.02 6.898961209e+03 6.898961209e+03 1.182945565e+04 1.182945565e+04 2.853713157e+03 2.853713157e+03 1.331637630e+04 1.331637630e+04 1.04 6.126674100e+03 6.126674100e+03 1.052914310e+04 1.052914310e+04 2.522591963e+03 2.522591963e+03 1.180919278e+04 1.180919278e+04 1.06 5.453755389e+03 5.453755389e+03 9.401337677e+03 9.401337677e+03 2.234400428e+03 2.234400428e+03 1.049701811e+04 1.049701811e+04 1.08 4.864478446e+03 4.864478446e+03 8.412164436e+03 8.412164437e+03 1.980695707e+03 1.980695707e+03 9.352385391e+03 9.352385391e+03 1.10 4.346720339e+03 4.346720339e+03 7.537889469e+03 7.537889469e+03 1.756259661e+03 1.756259661e+03 8.350039262e+03 8.350039262e+03 1.12 3.891361390e+03 3.891361390e+03 6.762341748e+03 6.762341748e+03 1.558176687e+03 1.558176687e+03 7.469053898e+03 7.469053898e+03 1.14 3.491463630e+03 3.491463630e+03 6.072546436e+03 6.072546436e+03 1.384076039e+03 1.384076039e+03 6.692627408e+03 6.692627408e+03 1.16 3.140568889e+03 3.140568889e+03 5.457410862e+03 5.457410861e+03 1.231388919e+03 1.231388919e+03 6.006352558e+03 6.006352558e+03 1.18 2.831581023e+03 2.831581023e+03 4.906948755e+03 4.906948755e+03 1.097288041e+03 1.097288041e+03 5.397786550e+03 5.397786550e+03 1.20 2.556952860e+03 2.556952860e+03 4.412213179e+03 4.412213179e+03 9.790113934e+02 9.790113934e+02 4.856700536e+03 4.856700536e+03 1.22 2.309679850e+03 2.309679850e+03 3.965998590e+03 3.965998590e+03 8.742871704e+02 8.742871704e+02 4.375224419e+03 4.375224419e+03 1.24 2.084583015e+03 2.084583015e+03 3.563534428e+03 3.563534428e+03 7.815643729e+02 7.815643729e+02 3.947135315e+03 3.947135315e+03 1.26 1.878758591e+03 1.878758591e+03 3.202157892e+03 3.202157892e+03 6.998612177e+02 6.998612177e+02 3.567042933e+03 3.567042933e+03 1.28 1.690683946e+03 1.690683946e+03 2.879865989e+03 2.879865989e+03 6.283571443e+02 6.283571443e+02 3.229899443e+03 3.229899443e+03 1.30 1.519306047e+03 1.519306047e+03 2.594303467e+03 2.594303467e+03 5.661171001e+02 5.661171001e+02 2.930701377e+03 2.930701377e+03 1.32 1.363694576e+03 1.363694576e+03 2.342581908e+03 2.342581908e+03 5.120450932e+02 5.120450932e+02 2.664470043e+03 2.664470043e+03 1.34 1.222875347e+03 1.222875347e+03 2.121345775e+03 2.121345775e+03 4.649217883e+02 4.649217883e+02 2.426538133e+03 2.426538133e+03 1.36 1.095829365e+03 1.095829365e+03 1.926942352e+03 1.926942352e+03 4.234908749e+02 4.234908749e+02 2.212893757e+03 2.212893757e+03 1.38 9.815899428e+02 9.815899428e+02 1.755677332e+03 1.755677332e+03 3.865860559e+02 3.865860560e+02 2.020257090e+03 2.020257090e+03 1.40 8.793238665e+02 8.793238665e+02 1.604060380e+03 1.604060380e+03 3.532466032e+02 3.532466032e+02 1.845908130e+03 1.845908130e+03 1.42 7.883252464e+02 7.883252464e+02 1.468909275e+03 1.468909275e+03 3.227478834e+02 3.227478834e+02 1.687619280e+03 1.687619280e+03 1.44 7.079381445e+02 7.079381445e+02 1.347367630e+03 1.347367630e+03 2.945664070e+02 2.945664070e+02 1.543640112e+03 1.543640112e+03 1.46 6.374863124e+02 6.374863124e+02 1.237014108e+03 1.237014108e+03 2.683642611e+02 2.683642611e+02 1.412567262e+03 1.412567262e+03 1.48 5.762192966e+02 5.762192966e+02 1.135971071e+03 1.135971071e+03 2.439665898e+02 2.439665898e+02 1.293233642e+03 1.293233642e+03 1.50 5.232781242e+02 5.232781242e+02 1.042863864e+03 1.042863864e+03 2.212987030e+02 2.212987030e+02 1.184621924e+03 1.184621924e+03 1.52 4.776918765e+02 4.776918765e+02 9.566947266e+02 9.566947266e+02 2.003157713e+02 2.003157713e+02 1.085776809e+03 1.085776809e+03 1.54 4.383955774e+02 4.383955774e+02 8.767716308e+02 8.767716308e+02 1.809680159e+02 1.809680159e+02 9.957627597e+02 9.957627597e+02 1.56 4.042704769e+02 4.042704769e+02 8.026426651e+02 8.026426651e+02 1.631946734e+02 1.631946734e+02 9.136580230e+02 9.136580230e+02 1.58 3.742126008e+02 3.742126008e+02 7.340024414e+02 7.340024414e+02 1.469233257e+02 1.469233257e+02 8.385910731e+02 8.385910731e+02 1.60 3.472234388e+02 3.472234388e+02 6.706228159e+02 6.706228159e+02 1.320703346e+02 1.320703346e+02 7.697929150e+02 7.697929150e+02 1.62 3.224959361e+02 3.224959361e+02 6.122955166e+02 6.122955166e+02 1.185427296e+02 1.185427296e+02 7.066114208e+02 7.066114208e+02 1.64 2.994629582e+02 2.994629582e+02 5.587982961e+02 5.587982961e+02 1.062419271e+02 1.062419271e+02 6.484828089e+02 6.484828089e+02 1.66 2.777989339e+02 2.777989339e+02 5.098941630e+02 5.098941630e+02 9.506926081e+01 9.506926081e+01 5.949067749e+02 5.949067749e+02 1.68 2.573705081e+02 2.573705081e+02 4.653427698e+02 4.653427698e+02 8.493235187e+01 8.493235187e+01 5.454553780e+02 5.454553780e+02 1.70 2.381400224e+02 2.381400224e+02 4.249103233e+02 4.249103233e+02 7.574997381e+01 7.574997381e+01 4.997952873e+02 4.997952873e+02 1.72 2.200894162e+02 2.200894162e+02 3.883709982e+02 3.883709982e+02 6.745251005e+01 6.745251005e+01 4.576898997e+02 4.576898997e+02 1.74 2.031980538e+02 2.031980538e+02 3.554978709e+02 3.554978709e+02 5.997760562e+01 5.997760562e+01 4.189677981e+02 4.189677981e+02 1.76 1.874402851e+02 1.874402851e+02 3.260506039e+02 3.260506039e+02 5.326489661e+01 5.326489661e+01 3.834809845e+02 3.834809845e+02 1.78 1.727846225e+02 1.727846225e+02 2.997668040e+02 2.997668040e+02 4.725268357e+01 4.725268357e+01 3.510800191e+02 3.510800191e+02 1.80 1.591930499e+02 1.591930499e+02 2.763560627e+02 2.763560627e+02 4.187563875e+01 4.187563875e+01 3.216030665e+02 3.216030665e+02 1.82 1.466205660e+02 1.466205660e+02 2.554980159e+02 2.554980159e+02 3.706412114e+01 3.706412114e+01 2.948720044e+02 2.948720044e+02 1.84 1.350151058e+02 1.350151058e+02 2.368479797e+02 2.368479797e+02 3.274608428e+01 3.274608428e+01 2.706941917e+02 2.706941917e+02 1.86 1.243180187e+02 1.243180187e+02 2.200508439e+02 2.200508439e+02 2.885091575e+01 2.885091575e+01 2.488670507e+02 2.488670507e+02 1.88 1.144652856e+02 1.144652856e+02 2.047629756e+02 2.047629756e+02 2.531446489e+01 2.531446489e+01 2.291836498e+02 2.291836498e+02 1.90 1.053895922e+02 1.053895922e+02 1.906800979e+02 1.906800979e+02 2.208434542e+01 2.208434542e+01 2.114380376e+02 2.114380376e+02 1.92 9.702315609e+01 9.702315609e+01 1.775638593e+02 1.775638593e+02 1.912363643e+01 1.912363643e+01 1.954292345e+02 1.954292345e+02 1.94 8.930081420e+01 8.930081420e+01 1.652545678e+02 1.652545678e+02 1.641061204e+01 1.641061204e+01 1.809640458e+02 1.809640458e+02 1.96 8.216238891e+01 8.216238891e+01 1.536605458e+02 1.536605458e+02 1.393374187e+01 1.393374187e+01 1.678596912e+02 1.678596912e+02 1.98 7.555325691e+01 7.555325691e+01 1.427312930e+02 1.427312930e+02 1.168508854e+01 1.168508854e+01 1.559455824e+02 1.559455824e+02 2.00 6.942300471e+01 6.942300471e+01 1.324351919e+02 1.324351919e+02 9.656627904e+00 9.656627904e+00 1.450634919e+02 1.450634919e+02 2.02 6.372376523e+01 6.372376523e+01 1.227499505e+02 1.227499505e+02 7.839602323e+00 7.839602323e+00 1.350689697e+02 1.350689697e+02 2.04 5.840992266e+01 5.840992266e+01 1.136590241e+02 1.136590241e+02 6.224531778e+00 6.224531778e+00 1.258366101e+02 1.258366101e+02 2.06 5.343895126e+01 5.343895126e+01 1.051490439e+02 1.051490439e+02 4.801211049e+00 4.801211049e+00 1.172663685e+02 1.172663685e+02 2.08 4.877284251e+01 4.877284251e+01 9.720713297e+01 9.720713297e+01 3.558720404e+00 3.558720404e+00 1.092860760e+02 1.092860760e+02 2.10 4.438019151e+01 4.438019151e+01 8.981902134e+01 8.981902134e+01 2.485456971e+00 2.485456971e+00 1.018473655e+02 1.018473655e+02 2.12 4.023816861e+01 4.023816861e+01 8.296831345e+01 8.296831345e+01 1.569188043e+00 1.569188043e+00 9.491564868e+01 9.491564868e+01 2.14 3.633281850e+01 3.633281850e+01 7.663623584e+01 7.663623584e+01 7.971270042e-01 7.971270042e-01 8.845976216e+01 8.845976216e+01 2.16 3.265692252e+01 3.265692252e+01 7.080144804e+01 7.080144804e+01 1.560321251e-01 1.560321251e-01 8.244708355e+01 8.244708355e+01 2.18 2.920649036e+01 2.920649036e+01 6.543988824e+01 6.543988824e+01 -3.676718417e-01 -3.676718417e-01 7.684314000e+01 7.684314000e+01 2.20 2.597811632e+01 2.597811632e+01 6.052467969e+01 6.052467969e+01 -7.877491800e-01 -7.877491800e-01 7.161246920e+01 7.161246920e+01 2.22 2.296809953e+01 2.296809953e+01 5.602613064e+01 5.602613064e+01 -1.117984914e+00 -1.117984914e+00 6.671986448e+01 6.671986448e+01 2.24 2.017233982e+01 2.017233982e+01 5.191187187e+01 5.191187187e+01 -1.371990175e+00 -1.371990175e+00 6.213191152e+01 6.213191152e+01 2.26 1.758630081e+01 1.758630081e+01 4.814718744e+01 4.814718744e+01 -1.562976676e+00 -1.562976676e+00 5.781861147e+01 5.781861147e+01 2.28 1.520497104e+01 1.520497104e+01 4.469560160e+01 4.469560160e+01 -1.703494561e+00 -1.703494561e+00 5.375471561e+01 5.375471561e+01 2.30 1.302282978e+01 1.302282978e+01 4.151977908e+01 4.151977908e+01 -1.805130273e+00 -1.805130273e+00 4.992031338e+01 4.992031338e+01 2.32 1.103381879e+01 1.103381879e+01 3.858276488e+01 3.858276488e+01 -1.878171267e+00 -1.878171267e+00 4.630040226e+01 4.630040226e+01 2.34 9.231321074e+00 9.231321074e+00 3.584951669e+01 3.584951669e+01 -1.931267102e+00 -1.931267102e+00 4.288369913e+01 4.288369913e+01 2.36 7.608147832e+00 7.608147832e+00 3.328856047e+01 3.328856047e+01 -1.971152130e+00 -1.971152130e+00 3.966142299e+01 3.966142299e+01 2.38 6.156534711e+00 6.156534711e+00 3.087344620e+01 3.087344620e+01 -2.002531580e+00 -2.002531580e+00 3.662647488e+01 3.662647488e+01 2.40 4.868148646e+00 4.868148646e+00 2.858357706e+01 2.858357706e+01 -2.028235407e+00 -2.028235407e+00 3.377273277e+01 3.377273277e+01 2.42 3.734106414e+00 3.734106414e+00 2.640408024e+01 2.640408024e+01 -2.049661991e+00 -2.049661991e+00 3.109427996e+01 3.109427996e+01 2.44 2.745006032e+00 2.745006032e+00 2.432479763e+01 2.432479763e+01 -2.067357426e+00 -2.067357426e+00 2.858482571e+01 2.858482571e+01 2.46 1.890971997e+00 1.890971997e+00 2.233900168e+01 2.233900168e+01 -2.081445128e+00 -2.081445128e+00 2.623748131e+01 2.623748131e+01 2.48 1.161715223e+00 1.161715223e+00 2.044245975e+01 2.044245975e+01 -2.091781820e+00 -2.091781820e+00 2.404475850e+01 2.404475850e+01 2.50 5.466084298e-01 5.466084298e-01 1.863279151e+01 1.863279151e+01 -2.098056638e+00 -2.098056638e+00 2.199862510e+01 2.199862510e+01 2.52 3.477757641e-02 3.477757641e-02 1.690875373e+01 1.690875373e+01 -2.099996444e+00 -2.099996444e+00 2.009059019e+01 2.009059019e+01 2.54 -3.847901053e-01 -3.847901053e-01 1.526954117e+01 1.526954117e+01 -2.097524710e+00 -2.097524710e+00 1.831183246e+01 1.831183246e+01 2.56 -7.231209479e-01 -7.231209479e-01 1.371438030e+01 1.371438030e+01 -2.090750075e+00 -2.090750075e+00 1.665337663e+01 1.665337663e+01 2.58 -9.911120411e-01 -9.911120411e-01 1.224242965e+01 1.224242965e+01 -2.079861480e+00 -2.079861480e+00 1.510631478e+01 1.510631478e+01 2.60 -1.199370423e+00 -1.199370423e+00 1.085278988e+01 1.085278988e+01 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