# 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 = HgTe # 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 2.124406265e+04 2.124406265e+04 nan nan 0.76 nan nan nan nan 1.808937846e+04 1.808937846e+04 nan nan 0.78 nan nan nan nan 1.544770165e+04 1.544770165e+04 nan nan 0.80 nan nan nan nan 1.324211384e+04 1.324211384e+04 nan nan 0.82 nan nan nan nan 1.140556078e+04 1.140556078e+04 nan nan 0.84 nan nan nan nan 9.872408970e+03 9.872408970e+03 nan nan 0.86 2.019691206e+04 2.019691206e+04 nan nan 8.579067135e+03 8.579067135e+03 nan nan 0.88 1.763119115e+04 1.763119115e+04 nan nan 7.474636606e+03 7.474636606e+03 nan nan 0.90 1.543402209e+04 1.543402209e+04 nan nan 6.526647229e+03 6.526647229e+03 nan nan 0.92 1.353557644e+04 1.353557644e+04 nan nan 5.711016292e+03 5.711016292e+03 nan nan 0.94 1.188139124e+04 1.188139124e+04 2.002705430e+04 2.002705430e+04 5.007370344e+03 5.007370344e+03 2.207678381e+04 2.207678381e+04 0.96 1.043827157e+04 1.043827157e+04 1.760896388e+04 1.760896388e+04 4.400062323e+03 4.400062323e+03 1.946284428e+04 1.946284428e+04 0.98 9.182925168e+03 9.182925168e+03 1.551698734e+04 1.551698734e+04 3.875091825e+03 3.875091825e+03 1.721846848e+04 1.721846848e+04 1.00 8.093155958e+03 8.093155958e+03 1.370400190e+04 1.370400190e+04 3.418673909e+03 3.418673909e+03 1.528210390e+04 1.528210390e+04 1.02 7.147710387e+03 7.147710387e+03 1.212922861e+04 1.212922861e+04 3.019850964e+03 3.019850964e+03 1.359508910e+04 1.359508910e+04 1.04 6.327324495e+03 6.327324495e+03 1.076294728e+04 1.076294728e+04 2.671780523e+03 2.671780523e+03 1.211121777e+04 1.211121777e+04 1.06 5.615447776e+03 5.615447776e+03 9.580492880e+03 9.580492880e+03 2.369271758e+03 2.369271758e+03 1.079999023e+04 1.079999023e+04 1.08 4.998399557e+03 4.998399557e+03 8.556156421e+03 8.556156421e+03 2.106624740e+03 2.106624740e+03 9.640345270e+03 9.640345270e+03 1.10 4.464513864e+03 4.464513864e+03 7.662858899e+03 7.662858899e+03 1.877583164e+03 1.877583164e+03 8.615131258e+03 8.615131257e+03 1.12 4.001835011e+03 4.001835011e+03 6.876018973e+03 6.876018973e+03 1.676300481e+03 1.676300481e+03 7.709162817e+03 7.709162817e+03 1.14 3.598001484e+03 3.598001484e+03 6.178409728e+03 6.178409728e+03 1.498445260e+03 1.498445260e+03 6.908774164e+03 6.908774164e+03 1.16 3.242313273e+03 3.242313273e+03 5.559978550e+03 5.559978550e+03 1.341194282e+03 1.341194282e+03 6.201609895e+03 6.201609895e+03 1.18 2.927547141e+03 2.927547141e+03 5.012971528e+03 5.012971528e+03 1.202293306e+03 1.202293306e+03 5.576702086e+03 5.576702086e+03 1.20 2.649007841e+03 2.649007841e+03 4.529476919e+03 4.529476919e+03 1.079711282e+03 1.079711282e+03 5.023599784e+03 5.023599784e+03 1.22 2.402290130e+03 2.402290130e+03 4.101154399e+03 4.101154399e+03 9.715629609e+02 9.715629609e+02 4.532233341e+03 4.532233341e+03 1.24 2.182533815e+03 2.182533815e+03 3.719316352e+03 3.719316352e+03 8.759198192e+02 8.759198192e+02 4.094007338e+03 4.094007338e+03 1.26 1.984802373e+03 1.984802373e+03 3.375681882e+03 3.375681882e+03 7.907941780e+02 7.907941780e+02 3.702468189e+03 3.702468189e+03 1.28 1.804970989e+03 1.804970989e+03 3.063770310e+03 3.063770310e+03 7.144236047e+02 7.144236047e+02 3.352769046e+03 3.352769046e+03 1.30 1.640381131e+03 1.640381131e+03 2.779673720e+03 2.779673720e+03 6.455479150e+02 6.455479150e+02 3.040942577e+03 3.040942577e+03 1.32 1.489468148e+03 1.489468148e+03 2.521299046e+03 2.521299046e+03 5.833631115e+02 5.833631115e+02 2.763433647e+03 2.763433647e+03 1.34 1.351005661e+03 1.351005661e+03 2.287193295e+03 2.287193295e+03 5.273175026e+02 5.273175026e+02 2.516649773e+03 2.516649773e+03 1.36 1.223938490e+03 1.223938490e+03 2.076123726e+03 2.076123725e+03 4.770220034e+02 4.770220034e+02 2.296839183e+03 2.296839183e+03 1.38 1.107455252e+03 1.107455252e+03 1.886862051e+03 1.886862051e+03 4.321545887e+02 4.321545887e+02 2.100212637e+03 2.100212637e+03 1.40 1.000979713e+03 1.000979713e+03 1.717966967e+03 1.717966967e+03 3.923563308e+02 3.923563308e+02 1.923234672e+03 1.923234672e+03 1.42 9.040508260e+02 9.040508260e+02 1.567703747e+03 1.567703747e+03 3.571881076e+02 3.571881076e+02 1.762963796e+03 1.762963796e+03 1.44 8.161901237e+02 8.161901237e+02 1.434060480e+03 1.434060480e+03 3.261242461e+02 3.261242461e+02 1.617120601e+03 1.617120601e+03 1.46 7.368592974e+02 7.368592974e+02 1.314816486e+03 1.314816486e+03 2.985623018e+02 2.985623018e+02 1.483912057e+03 1.483912057e+03 1.48 6.654760096e+02 6.654760096e+02 1.207670393e+03 1.207670393e+03 2.738557163e+02 2.738557163e+02 1.361997391e+03 1.361997391e+03 1.50 6.014467455e+02 6.014467455e+02 1.110439249e+03 1.110439249e+03 2.513781712e+02 2.513781712e+02 1.250458199e+03 1.250458199e+03 1.52 5.442065191e+02 5.442065191e+02 1.021314579e+03 1.021314579e+03 2.306128119e+02 2.306128119e+02 1.148579908e+03 1.148579908e+03 1.54 4.932509799e+02 4.932509799e+02 9.390678675e+02 9.390678675e+02 2.112245078e+02 2.112245078e+02 1.055669195e+03 1.055669195e+03 1.56 4.481383489e+02 4.481383489e+02 8.630043767e+02 8.630043767e+02 1.930534434e+02 1.930534434e+02 9.709964158e+02 9.709964158e+02 1.58 4.084487479e+02 4.084487479e+02 7.926791009e+02 7.926791009e+02 1.760344629e+02 1.760344629e+02 8.937970679e+02 8.937970679e+02 1.60 3.737253089e+02 3.737253089e+02 7.276858785e+02 7.276858785e+02 1.601293099e+02 1.601293099e+02 8.233053948e+02 8.233053948e+02 1.62 3.434399358e+02 3.434399358e+02 6.676145958e+02 6.676145958e+02 1.453056626e+02 1.453056626e+02 7.588016377e+02 7.588016377e+02 1.64 3.169919992e+02 3.169919992e+02 6.120719430e+02 6.120719430e+02 1.315352212e+02 1.315352212e+02 6.996494160e+02 6.996494160e+02 1.66 2.937292247e+02 2.937292247e+02 5.607124543e+02 5.607124543e+02 1.187927741e+02 1.187927741e+02 6.453065987e+02 6.453065987e+02 1.68 2.729920188e+02 2.729920188e+02 5.132634050e+02 5.132634050e+02 1.070534776e+02 1.070534776e+02 5.953118148e+02 5.953118148e+02 1.70 2.541811231e+02 2.541811231e+02 4.695306497e+02 4.695306497e+02 9.628970019e+01 9.628970019e+01 5.492558970e+02 5.492558970e+02 1.72 2.368283998e+02 2.368283998e+02 4.293771164e+02 4.293771164e+02 8.646914438e+01 8.646914438e+01 5.067519165e+02 5.067519165e+02 1.74 2.206273684e+02 2.206273684e+02 3.926837395e+02 3.926837395e+02 7.755421506e+01 7.755421506e+01 4.674346374e+02 4.674346374e+02 1.76 2.053980701e+02 2.053980701e+02 3.593200093e+02 3.593200093e+02 6.950183711e+01 6.950183711e+01 4.309879340e+02 4.309879340e+02 1.78 1.910316438e+02 1.910316438e+02 3.291350195e+02 3.291350195e+02 6.226353211e+01 6.226353211e+01 3.971671527e+02 3.971671527e+02 1.80 1.774639930e+02 1.774639930e+02 3.019571350e+02 3.019571350e+02 5.578580415e+01 5.578580415e+01 3.657947305e+02 3.657947305e+02 1.82 1.646600601e+02 1.646600601e+02 2.775951992e+02 2.775951992e+02 5.001087026e+01 5.001087026e+01 3.367326023e+02 3.367326023e+02 1.84 1.525969029e+02 1.525969029e+02 2.558404725e+02 2.558404725e+02 4.487770618e+01 4.487770618e+01 3.098600735e+02 3.098600735e+02 1.86 1.412548692e+02 1.412548692e+02 2.364689877e+02 2.364689877e+02 4.032326062e+01 4.032326062e+01 2.850700243e+02 2.850700243e+02 1.88 1.306162234e+02 1.306162234e+02 2.192437303e+02 2.192437303e+02 3.628355506e+01 3.628355506e+01 2.622698264e+02 2.622698264e+02 1.90 1.206649965e+02 1.206649965e+02 2.039161271e+02 2.039161271e+02 3.269438966e+01 3.269438966e+01 2.413785817e+02 2.413785817e+02 1.92 1.113860462e+02 1.113860462e+02 1.902275459e+02 1.902275459e+02 2.949179646e+01 2.949179646e+01 2.223200403e+02 2.223200403e+02 1.94 1.027634167e+02 1.027634167e+02 1.779141542e+02 1.779141542e+02 2.661323017e+01 2.661323017e+01 2.050140139e+02 2.050140139e+02 1.96 9.477868475e+01 9.477868475e+01 1.667200092e+02 1.667200092e+02 2.400074586e+01 2.400074586e+01 1.893704140e+02 1.893704140e+02 1.98 8.740989984e+01 8.740989984e+01 1.564190894e+02 1.564190894e+02 2.160587681e+01 2.160587681e+01 1.752868361e+02 1.752868361e+02 2.00 8.063103656e+01 8.063103656e+01 1.468382980e+02 1.468382980e+02 1.939387901e+01 1.939387901e+01 1.626479347e+02 1.626479347e+02 2.02 7.441164150e+01 7.441164150e+01 1.378674608e+02 1.378674608e+02 1.734440496e+01 1.734440496e+01 1.513255960e+02 1.513255960e+02 2.04 6.871662571e+01 6.871662571e+01 1.294462433e+02 1.294462433e+02 1.544723937e+01 1.544723937e+01 1.411800282e+02 1.411800282e+02 2.06 6.350629319e+01 6.350629319e+01 1.215367242e+02 1.215367242e+02 1.369597862e+01 1.369597862e+01 1.320622846e+02 1.320622846e+02 2.08 5.873673441e+01 5.873673441e+01 1.141046315e+02 1.141046315e+02 1.208450170e+01 1.208450170e+01 1.238188219e+02 1.238188219e+02 2.10 5.436073965e+01 5.436073965e+01 1.071154325e+02 1.071154325e+02 1.060642087e+01 1.060642087e+01 1.162985511e+02 1.162985511e+02 2.12 5.032938392e+01 5.032938392e+01 1.005353553e+02 1.005353553e+02 9.255111728e+00 9.255111728e+00 1.093622697e+02 1.093622697e+02 2.14 4.659436432e+01 4.659436432e+01 9.433284229e+01 9.433284229e+01 8.023722682e+00 8.023722682e+00 1.028931606e+02 1.028931606e+02 2.16 4.311098314e+01 4.311098314e+01 8.847982867e+01 8.847982867e+01 6.905199219e+00 6.905199219e+00 9.680526172e+01 9.680526172e+01 2.18 3.984133714e+01 3.984133714e+01 8.295242254e+01 8.295242254e+01 5.892333115e+00 5.892333115e+00 9.104542258e+01 9.104542258e+01 2.20 3.675685753e+01 3.675685753e+01 7.773064341e+01 7.773064341e+01 4.977842896e+00 4.977842896e+00 8.558608806e+01 8.558608806e+01 2.22 3.383910058e+01 3.383910058e+01 7.279731583e+01 7.279731583e+01 4.154489444e+00 4.154489444e+00 8.041301412e+01 8.041301412e+01 2.24 3.107807109e+01 3.107807109e+01 6.813683391e+01 6.813683391e+01 3.415224457e+00 3.415224457e+00 7.551630643e+01 7.551630643e+01 2.26 2.846867300e+01 2.846867300e+01 6.373461748e+01 6.373461748e+01 2.753358103e+00 2.753358103e+00 7.088702406e+01 7.088702406e+01 2.28 2.600736415e+01 2.600736415e+01 5.957730518e+01 5.957730518e+01 2.162716099e+00 2.162716099e+00 6.651607295e+01 6.651607295e+01 2.30 2.369066064e+01 2.369066064e+01 5.565310072e+01 5.565310072e+01 1.637740499e+00 1.637740499e+00 6.239371593e+01 6.239371593e+01 2.32 2.151491110e+01 2.151491110e+01 5.195187304e+01 5.195187304e+01 1.173484232e+00 1.173484232e+00 5.850940663e+01 5.850940663e+01 2.34 1.947628492e+01 1.947628492e+01 4.846488521e+01 4.846488521e+01 7.654740087e-01 7.654740087e-01 5.485177331e+01 5.485177331e+01 2.36 1.757075653e+01 1.757075653e+01 4.518419149e+01 4.518419149e+01 4.094778627e-01 4.094778627e-01 5.140865900e+01 5.140865900e+01 2.38 1.579409232e+01 1.579409232e+01 4.210192870e+01 4.210192870e+01 1.012834928e-01 1.012834928e-01 4.816721556e+01 4.816721556e+01 2.40 1.414184175e+01 1.414184175e+01 3.920980017e+01 3.920980017e+01 -1.634044259e-01 -1.634044259e-01 4.511406603e+01 4.511406603e+01 2.42 1.260933372e+01 1.260933372e+01 3.649887072e+01 3.649887072e+01 -3.889431614e-01 -3.889431614e-01 4.223554716e+01 4.223554716e+01 2.44 1.119167947e+01 1.119167947e+01 3.395954987e+01 3.395954987e+01 -5.796914096e-01 -5.796914096e-01 3.951803803e+01 3.951803803e+01 2.46 9.883783692e+00 9.883783692e+00 3.158163357e+01 3.158163357e+01 -7.399560459e-01 -7.399560459e-01 3.694836876e+01 3.694836876e+01 2.48 8.680365687e+00 8.680365687e+00 2.935438247e+01 2.935438247e+01 -8.739386478e-01 -8.739386479e-01 3.451428230e+01 3.451428230e+01 2.50 7.575992843e+00 7.575992843e+00 2.726664821e+01 2.726664821e+01 -9.856741788e-01 -9.856741788e-01 3.220489379e+01 3.220489379e+01 2.52 6.565128370e+00 6.565128370e+00 2.530705783e+01 2.530705783e+01 -1.078960311e+00 -1.078960311e+00 3.001106015e+01 3.001106015e+01 2.54 5.642194689e+00 5.642194689e+00 2.346426321e+01 2.346426321e+01 -1.157277517e+00 -1.157277517e+00 2.792555306e+01 2.792555306e+01 2.56 4.801652235e+00 4.801652235e+00 2.172725579e+01 2.172725579e+01 -1.223702386e+00 -1.223702386e+00 2.594294734e+01 2.594294734e+01 2.58 4.038090657e+00 4.038090657e+00 2.008573433e+01 2.008573433e+01 -1.280820861e+00 -1.280820861e+00 2.405921720e+01 2.405921720e+01 2.60 3.346325108e+00 3.346325108e+00 1.853049448e+01 1.853049448e+01 -1.330654187e+00 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