# 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 = HgS # 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 1.679076725e+04 1.679076725e+04 nan nan 0.76 nan nan nan nan 1.428829318e+04 1.428829318e+04 nan nan 0.78 nan nan nan nan 1.221860844e+04 1.221860844e+04 nan nan 0.80 nan nan nan nan 1.048857419e+04 1.048857419e+04 nan nan 0.82 nan nan nan nan 9.035710338e+03 9.035710338e+03 nan nan 0.84 nan nan nan nan 7.814178530e+03 7.814178530e+03 nan nan 0.86 1.610923862e+04 1.610923862e+04 nan nan 6.780247017e+03 6.780247017e+03 nan nan 0.88 1.397847601e+04 1.397847601e+04 nan nan 5.898098781e+03 5.898098781e+03 nan nan 0.90 1.214778839e+04 1.214778839e+04 nan nan 5.139534678e+03 5.139534678e+03 nan nan 0.92 1.058126117e+04 1.058126117e+04 nan nan 4.483461672e+03 4.483461672e+03 nan nan 0.94 9.245576464e+03 9.245576464e+03 1.572040589e+04 1.572040589e+04 3.916753980e+03 3.916753980e+03 1.771081046e+04 1.771081046e+04 0.96 8.109079463e+03 8.109079463e+03 1.381060681e+04 1.381060681e+04 3.430008696e+03 3.430008696e+03 1.559835965e+04 1.559835965e+04 0.98 7.140924748e+03 7.140924748e+03 1.218587674e+04 1.218587674e+04 3.013521518e+03 3.013521518e+03 1.375364509e+04 1.375364509e+04 1.00 6.313865463e+03 6.313865463e+03 1.079853324e+04 1.079853324e+04 2.656369239e+03 2.656369239e+03 1.214644447e+04 1.214644447e+04 1.02 5.603548705e+03 5.603548705e+03 9.601128520e+03 9.601128520e+03 2.347360259e+03 2.347360259e+03 1.074918245e+04 1.074918245e+04 1.04 4.987585342e+03 4.987585342e+03 8.555977103e+03 8.555977103e+03 2.077090659e+03 2.077090659e+03 9.534527595e+03 9.534527595e+03 1.06 4.448687693e+03 4.448687693e+03 7.639360374e+03 7.639360374e+03 1.839427371e+03 1.839427371e+03 8.476660688e+03 8.476660688e+03 1.08 3.976307613e+03 3.976307613e+03 6.834430362e+03 6.834430362e+03 1.630475513e+03 1.630475513e+03 7.552969029e+03 7.552969029e+03 1.10 3.563211343e+03 3.563211343e+03 6.125891800e+03 6.125891800e+03 1.447280612e+03 1.447280612e+03 6.743645479e+03 6.743645479e+03 1.12 3.201739100e+03 3.201739100e+03 5.499007478e+03 5.499007478e+03 1.286950607e+03 1.286950607e+03 6.031409600e+03 6.031409600e+03 1.14 2.883328007e+03 2.883328007e+03 4.939915243e+03 4.939915243e+03 1.146241036e+03 1.146241036e+03 5.402170467e+03 5.402170467e+03 1.16 2.599508224e+03 2.599508224e+03 4.437022840e+03 4.437022840e+03 1.021916638e+03 1.021916638e+03 4.845155039e+03 4.845155039e+03 1.18 2.343346585e+03 2.343346585e+03 3.982210404e+03 3.982210404e+03 9.114090535e+02 9.114090535e+02 4.352263377e+03 4.352263377e+03 1.20 2.110327583e+03 2.110327583e+03 3.571212525e+03 3.571212525e+03 8.131745209e+02 8.131745209e+02 3.916838568e+03 3.916838568e+03 1.22 1.897651866e+03 1.897651866e+03 3.202024190e+03 3.202024190e+03 7.263437235e+02 7.263437235e+02 3.532774863e+03 3.532774863e+03 1.24 1.703389067e+03 1.703389067e+03 2.872946069e+03 2.872946069e+03 6.501931403e+02 6.501931403e+02 3.193968502e+03 3.193968502e+03 1.26 1.526322626e+03 1.526322626e+03 2.581843604e+03 2.581843604e+03 5.838915712e+02 5.838915712e+02 2.894214894e+03 2.894214894e+03 1.28 1.365635957e+03 1.365635957e+03 2.325980107e+03 2.325980107e+03 5.264399180e+02 5.264399180e+02 2.627598180e+03 2.627598180e+03 1.30 1.220517300e+03 1.220517300e+03 2.102010555e+03 2.102010555e+03 4.766796906e+02 4.766796906e+02 2.389031731e+03 2.389031731e+03 1.32 1.090060703e+03 1.090060703e+03 1.906055509e+03 1.906055509e+03 4.333330849e+02 4.333330849e+02 2.174423327e+03 2.174423327e+03 1.34 9.733168560e+02 9.733168560e+02 1.733885141e+03 1.733885141e+03 3.950825332e+02 3.950825332e+02 1.980533816e+03 1.980533816e+03 1.36 8.693613321e+02 8.693613321e+02 1.581244429e+03 1.581244429e+03 3.606931317e+02 3.606931317e+02 1.804969588e+03 1.804969588e+03 1.38 7.773466353e+02 7.773466353e+02 1.444313319e+03 1.444313319e+03 3.291646171e+02 3.291646171e+02 1.646020451e+03 1.646020451e+03 1.40 6.965104836e+02 6.965104836e+02 1.320174964e+03 1.320174964e+03 2.998620785e+02 2.998620785e+02 1.502200161e+03 1.502200161e+03 1.42 6.261140883e+02 6.261140883e+02 1.206946376e+03 1.206946376e+03 2.725143679e+02 2.725143679e+02 1.372038502e+03 1.372038502e+03 1.44 5.653403576e+02 5.653403576e+02 1.103370777e+03 1.103370777e+03 2.470454311e+02 2.470454311e+02 1.254130424e+03 1.254130424e+03 1.46 5.132382990e+02 5.132382990e+02 1.008370457e+03 1.008370457e+03 2.234189002e+02 2.234189002e+02 1.147200117e+03 1.147200117e+03 1.48 4.687170613e+02 4.687170613e+02 9.209707350e+02 9.209707350e+02 2.015943553e+02 2.015943553e+02 1.050111168e+03 1.050111168e+03 1.50 4.305631972e+02 4.305631972e+02 8.403762039e+02 8.403762039e+02 1.815231543e+02 1.815231543e+02 9.618160095e+02 9.618160095e+02 1.52 3.974893221e+02 3.974893221e+02 7.660267983e+02 7.660267983e+02 1.631471776e+02 1.631471776e+02 8.813281062e+02 8.813281062e+02 1.54 3.682298694e+02 3.682298694e+02 6.975864944e+02 6.975864944e+02 1.463980546e+02 1.463980546e+02 8.077631337e+02 8.077631337e+02 1.56 3.416832866e+02 3.416832866e+02 6.348445863e+02 6.348445863e+02 1.311970651e+02 1.311970651e+02 7.403598563e+02 7.403598563e+02 1.58 3.170555945e+02 3.170555945e+02 5.776034484e+02 5.776034484e+02 1.174559305e+02 1.174559305e+02 6.784513097e+02 6.784513097e+02 1.60 2.939127670e+02 2.939127670e+02 5.256369983e+02 5.256369983e+02 1.050786382e+02 1.050786382e+02 6.214561697e+02 6.214561697e+02 1.62 2.720883317e+02 2.720883317e+02 4.786899492e+02 4.786899492e+02 9.396425329e+01 9.396425329e+01 5.689003018e+02 5.689003018e+02 1.64 2.515350017e+02 2.515350017e+02 4.364828018e+02 4.364828018e+02 8.401032197e+01 8.401032197e+01 5.204274637e+02 5.204274637e+02 1.66 2.322342770e+02 2.322342770e+02 3.987167976e+02 3.987167976e+02 7.511610428e+01 7.511610428e+01 4.757826369e+02 4.757826369e+02 1.68 2.141681030e+02 2.141681030e+02 3.650769486e+02 3.650769486e+02 6.718475178e+01 6.718475178e+01 4.347724577e+02 4.347724577e+02 1.70 1.973147905e+02 1.973147905e+02 3.352315584e+02 3.352315584e+02 6.012367107e+01 6.012367107e+01 3.972361568e+02 3.972361568e+02 1.72 1.816480474e+02 1.816480474e+02 3.088266341e+02 3.088266341e+02 5.384225353e+01 5.384225353e+01 3.630289517e+02 3.630289517e+02 1.74 1.671360903e+02 1.671360903e+02 2.854763110e+02 2.854763110e+02 4.824748190e+01 4.824748190e+01 3.320025023e+02 3.320025023e+02 1.76 1.537408405e+02 1.537408405e+02 2.647595005e+02 2.647595005e+02 4.324186291e+01 4.324186291e+01 3.039911040e+02 3.039911040e+02 1.78 1.414172678e+02 1.414172678e+02 2.462340121e+02 2.462340121e+02 3.872734603e+01 3.872734603e+01 2.788085004e+02 2.788085004e+02 1.80 1.301129691e+02 1.301129691e+02 2.294683056e+02 2.294683056e+02 3.461355425e+01 3.461355425e+01 2.562488331e+02 2.562488331e+02 1.82 1.197680863e+02 1.197680863e+02 2.140844806e+02 2.140844806e+02 3.082742722e+01 3.082742722e+01 2.360887051e+02 2.360887051e+02 1.84 1.103156730e+02 1.103156730e+02 1.997976166e+02 1.997976166e+02 2.732031635e+01 2.732031635e+01 2.180902117e+02 2.180902117e+02 1.86 1.016825997e+02 1.016825997e+02 1.864270478e+02 1.864270478e+02 2.406735704e+01 2.406735704e+01 2.020051203e+02 2.020051203e+02 1.88 9.379102460e+01 9.379102460e+01 1.738671695e+02 1.738671695e+02 2.105807100e+01 2.105807100e+01 1.875805705e+02 1.875805705e+02 1.90 8.656038104e+01 8.656038104e+01 1.620447913e+02 1.620447913e+02 1.828594077e+01 1.828594077e+01 1.745666365e+02 1.745666365e+02 1.92 7.990978903e+01 7.990978903e+01 1.508999353e+02 1.508999353e+02 1.574433609e+01 1.574433609e+01 1.627258357e+02 1.627258357e+02 1.94 7.376085386e+01 7.376085386e+01 1.403853052e+02 1.403853052e+02 1.342616106e+01 1.342616106e+01 1.518451583e+02 1.518451583e+02 1.96 6.804079710e+01 6.804079710e+01 1.304674489e+02 1.304674489e+02 1.132381826e+01 1.132381826e+01 1.417507590e+02 1.417507590e+02 1.98 6.268553103e+01 6.268553103e+01 1.211251709e+02 1.211251709e+02 9.429150776e+00 9.429150776e+00 1.323200263e+02 1.323200263e+02 2.00 5.764217460e+01 5.764217460e+01 1.123447600e+02 1.123447600e+02 7.733394797e+00 7.733394797e+00 1.234811028e+02 1.234811028e+02 2.02 5.287119043e+01 5.287119043e+01 1.041144774e+02 1.041144774e+02 6.227145209e+00 6.227145209e+00 1.151965237e+02 1.151965237e+02 2.04 4.834767360e+01 4.834767360e+01 9.642156768e+01 9.642156768e+01 4.900336215e+00 4.900336215e+00 1.074416712e+02 1.074416712e+02 2.06 4.405938347e+01 4.405938347e+01 8.925151895e+01 8.925151895e+01 3.742239123e+00 3.742239123e+00 1.001923638e+02 1.001923638e+02 2.08 4.000118366e+01 4.000118366e+01 8.258783225e+01 8.258783225e+01 2.741479705e+00 2.741479705e+00 9.342216255e+01 9.342216255e+01 2.10 3.616988966e+01 3.616988966e+01 7.641182413e+01 7.641182413e+01 1.886077821e+00 1.886077821e+00 8.710239252e+01 8.710239252e+01 2.12 3.256235299e+01 3.256235299e+01 7.070246553e+01 7.070246553e+01 1.163512467e+00 1.163512467e+00 8.120247468e+01 8.120247468e+01 2.14 2.917524218e+01 2.917524218e+01 6.543627651e+01 6.543627651e+01 5.608159709e-01 5.608159709e-01 7.569048337e+01 7.569048337e+01 2.16 2.600499704e+01 2.600499704e+01 6.058730172e+01 6.058730172e+01 6.470166954e-02 6.470166954e-02 7.053394731e+01 7.053394731e+01 2.18 2.304777662e+01 2.304777662e+01 5.612719695e+01 5.612719695e+01 -3.382700931e-01 -3.382700931e-01 6.570087108e+01 6.570087108e+01 2.20 2.029940918e+01 2.029940918e+01 5.202546195e+01 5.202546195e+01 -6.614830642e-01 -6.614830642e-01 6.116089698e+01 6.116089698e+01 2.22 1.775534528e+01 1.775534528e+01 4.824985545e+01 4.824985545e+01 -9.180104925e-01 -9.180104925e-01 5.688646844e+01 5.688646844e+01 2.24 1.541061439e+01 1.541061439e+01 4.476702108e+01 4.476702108e+01 -1.120316805e+00 -1.120316805e+00 5.285382442e+01 5.285382442e+01 2.26 1.325978607e+01 1.325978607e+01 4.154333419e+01 4.154333419e+01 -1.279926519e+00 -1.279926519e+00 4.904367187e+01 4.904367187e+01 2.28 1.129693636e+01 1.129693636e+01 3.854594468e+01 3.854594468e+01 -1.407085096e+00 -1.407085096e+00 4.544141287e+01 4.544141287e+01 2.30 9.515620585e+00 9.515620585e+00 3.574394285e+01 3.574394285e+01 -1.510452659e+00 -1.510452659e+00 4.203676508e+01 4.203676508e+01 2.32 7.908853726e+00 7.908853726e+00 3.310952597e+01 3.310952597e+01 -1.596883244e+00 -1.596883244e+00 3.882261681e+01 3.882261681e+01 2.34 6.469099557e+00 6.469099557e+00 3.061901566e+01 3.061901566e+01 -1.671338880e+00 -1.671338880e+00 3.579335994e+01 3.579335994e+01 2.36 5.188270038e+00 5.188270038e+00 2.825358905e+01 2.825358905e+01 -1.736963819e+00 -1.736963819e+00 3.294350507e+01 3.294350507e+01 2.38 4.057736451e+00 4.057736451e+00 2.599961442e+01 2.599961442e+01 -1.795316261e+00 -1.795316261e+00 3.026711630e+01 3.026711630e+01 2.40 3.068353912e+00 3.068353912e+00 2.384845542e+01 2.384845542e+01 -1.846756547e+00 -1.846756547e+00 2.775774879e+01 2.775774879e+01 2.42 2.210500958e+00 2.210500958e+00 2.179556519e+01 2.179556519e+01 -1.890996705e+00 -1.890996705e+00 2.540846918e+01 2.540846918e+01 2.44 1.474135978e+00 1.474135978e+00 1.983893364e+01 1.983893364e+01 -1.927701441e+00 -1.927701441e+00 2.321188871e+01 2.321188871e+01 2.46 8.488722440e-01 8.488722440e-01 1.797751804e+01 1.797751804e+01 -1.956850328e+00 -1.956850328e+00 2.116022357e+01 2.116022357e+01 2.48 3.240731957e-01 3.240731957e-01 1.621038640e+01 1.621038640e+01 -1.978702567e+00 -1.978702567e+00 1.924538683e+01 1.924538683e+01 2.50 -1.110306291e-01 -1.110306291e-01 1.453655008e+01 1.453655008e+01 -1.993603919e+00 -1.993603919e+00 1.745911266e+01 1.745911266e+01 2.52 -4.672022383e-01 -4.672022383e-01 1.295497907e+01 1.295497907e+01 -2.001896714e+00 -2.001896714e+00 1.579311030e+01 1.579311030e+01 2.54 -7.550366707e-01 -7.550366707e-01 1.146459616e+01 1.146459616e+01 -2.003909063e+00 -2.003909063e+00 1.423923991e+01 1.423923991e+01 2.56 -9.847793969e-01 -9.847793969e-01 1.006426281e+01 1.006426281e+01 -1.999955924e+00 -1.999955924e+00 1.278969736e+01 1.278969736e+01 2.58 -1.166129465e+00 -1.166129465e+00 8.752765054e+00 8.752765054e+00 -1.990340431e+00 -1.990340431e+00 1.143719037e+01 1.143719037e+01 2.60 -1.308036088e+00 -1.308036088e+00 7.528799588e+00 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