# 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 = HgSe # 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 1.676118549e+04 1.676118549e+04 nan nan 0.76 nan nan nan nan 1.424914883e+04 1.424914883e+04 nan nan 0.78 nan nan nan nan 1.217091603e+04 1.217091603e+04 nan nan 0.80 nan nan nan nan 1.044874938e+04 1.044874938e+04 nan nan 0.82 nan nan nan nan 9.011501856e+03 9.011501856e+03 nan nan 0.84 nan nan nan nan 7.800532876e+03 7.800532876e+03 nan nan 0.86 1.603794078e+04 1.603794078e+04 nan nan 6.775309507e+03 6.775309507e+03 nan nan 0.88 1.397481616e+04 1.397481616e+04 nan nan 5.901660861e+03 5.901660861e+03 nan nan 0.90 1.218829643e+04 1.218829643e+04 nan nan 5.150833337e+03 5.150833337e+03 nan nan 0.92 1.064010743e+04 1.064010743e+04 nan nan 4.502292633e+03 4.502292633e+03 nan nan 0.94 9.304557620e+03 9.304557620e+03 1.576019458e+04 1.576019458e+04 3.940316932e+03 3.940316932e+03 1.757889564e+04 1.757889564e+04 0.96 8.157087037e+03 8.157087037e+03 1.384234306e+04 1.384234306e+04 3.452902343e+03 3.452902343e+03 1.551079537e+04 1.551079537e+04 0.98 7.173436620e+03 7.173436620e+03 1.219146814e+04 1.219146814e+04 3.031187623e+03 3.031187623e+03 1.371315408e+04 1.371315408e+04 1.00 6.329256026e+03 6.329256026e+03 1.077478991e+04 1.077478991e+04 2.667720966e+03 2.667720966e+03 1.214150205e+04 1.214150205e+04 1.02 5.601957078e+03 5.601957078e+03 9.560826411e+03 9.560826411e+03 2.354960272e+03 2.354960272e+03 1.076562943e+04 1.076562943e+04 1.04 4.973542081e+03 4.973542081e+03 8.515693753e+03 8.515693753e+03 2.084899343e+03 2.084899343e+03 9.562226743e+03 9.562226743e+03 1.06 4.429054883e+03 4.429054883e+03 7.606088574e+03 7.606088574e+03 1.849713667e+03 1.849713667e+03 8.509786689e+03 8.509786689e+03 1.08 3.954651512e+03 3.954651512e+03 6.805223534e+03 6.805223534e+03 1.642946168e+03 1.642946168e+03 7.587994393e+03 7.587994393e+03 1.10 3.538960349e+03 3.538960349e+03 6.096218427e+03 6.096218427e+03 1.460394861e+03 1.460394861e+03 6.778732925e+03 6.778732925e+03 1.12 3.174034482e+03 3.174034482e+03 5.468421847e+03 5.468421847e+03 1.299467945e+03 1.299467945e+03 6.066595332e+03 6.066595332e+03 1.14 2.854062432e+03 2.854062432e+03 4.912640531e+03 4.912640531e+03 1.158083590e+03 1.158083590e+03 5.438515862e+03 5.438515862e+03 1.16 2.573301349e+03 2.573301349e+03 4.419718246e+03 4.419718246e+03 1.034131380e+03 1.034131380e+03 4.882940208e+03 4.882940208e+03 1.18 2.325463089e+03 2.325463089e+03 3.980693211e+03 3.980693212e+03 9.253223581e+02 9.253223581e+02 4.389845366e+03 4.389845366e+03 1.20 2.104246815e+03 2.104246815e+03 3.587345930e+03 3.587345930e+03 8.293299911e+02 8.293299911e+02 3.951217635e+03 3.951217635e+03 1.22 1.904254863e+03 1.904254863e+03 3.232892322e+03 3.232892322e+03 7.441077148e+02 7.441077148e+02 3.561037073e+03 3.561037073e+03 1.24 1.721806826e+03 1.721806826e+03 2.912885424e+03 2.912885424e+03 6.682167585e+02 6.682167585e+02 3.214500737e+03 3.214500737e+03 1.26 1.554796446e+03 1.554796446e+03 2.624949683e+03 2.624949683e+03 6.007759407e+02 6.007759407e+02 2.907386205e+03 2.907386205e+03 1.28 1.401875352e+03 1.401875352e+03 2.367320082e+03 2.367320082e+03 5.410868942e+02 5.410868942e+02 2.635523871e+03 2.635523871e+03 1.30 1.262087604e+03 1.262087604e+03 2.138065854e+03 2.138065854e+03 4.884281163e+02 4.884281163e+02 2.394584501e+03 2.394584501e+03 1.32 1.134720366e+03 1.134720366e+03 1.935012501e+03 1.935012501e+03 4.420435576e+02 4.420435576e+02 2.180241058e+03 2.180241058e+03 1.34 1.019132196e+03 1.019132196e+03 1.755784160e+03 1.755784160e+03 4.011715866e+02 4.011715866e+02 1.988471395e+03 1.988471395e+03 1.36 9.146870583e+02 9.146870583e+02 1.597824745e+03 1.597824745e+03 3.650597163e+02 3.650597163e+02 1.815825497e+03 1.815825497e+03 1.38 8.207410682e+02 8.207410682e+02 1.458386622e+03 1.458386622e+03 3.329566652e+02 3.329566652e+02 1.659516514e+03 1.659516514e+03 1.40 7.366388827e+02 7.366388827e+02 1.334571185e+03 1.334571185e+03 3.041174207e+02 3.041174207e+02 1.517382899e+03 1.517382899e+03 1.42 6.617326185e+02 6.617326185e+02 1.223520337e+03 1.223520337e+03 2.778593594e+02 2.778593594e+02 1.387890085e+03 1.387890085e+03 1.44 5.953999878e+02 5.953999878e+02 1.122726343e+03 1.122726343e+03 2.536451261e+02 2.536451261e+02 1.269955511e+03 1.269955511e+03 1.46 5.370308990e+02 5.370308990e+02 1.030313557e+03 1.030313557e+03 2.311349109e+02 2.311349109e+02 1.162634623e+03 1.162634623e+03 1.48 4.859883215e+02 4.859883215e+02 9.450962409e+02 9.450962409e+02 2.101651229e+02 2.101651229e+02 1.064997477e+03 1.064997477e+03 1.50 4.415823474e+02 4.415823474e+02 8.663388874e+02 8.663388874e+02 1.906662767e+02 1.906662767e+02 9.761553127e+02 9.761553127e+02 1.52 4.030723349e+02 4.030723349e+02 7.934636619e+02 7.934636619e+02 1.725894917e+02 1.725894917e+02 8.952862322e+02 8.952862322e+02 1.54 3.696792314e+02 3.696792314e+02 7.259617356e+02 7.259617356e+02 1.558828363e+02 1.558828363e+02 8.216204186e+02 8.216204186e+02 1.56 3.405978453e+02 3.405978453e+02 6.634221731e+02 6.634221731e+02 1.404898033e+02 1.404898033e+02 7.544123046e+02 7.544123046e+02 1.58 3.150111424e+02 3.150111424e+02 6.055527900e+02 6.055527900e+02 1.263501917e+02 1.263501917e+02 6.929498189e+02 6.929498189e+02 1.60 2.921225610e+02 2.921225610e+02 5.521561561e+02 5.521561561e+02 1.134015589e+02 1.134015589e+02 6.365966348e+02 6.365966348e+02 1.62 2.712255918e+02 2.712255918e+02 5.030757173e+02 5.030757173e+02 1.015809132e+02 1.015809132e+02 5.848162738e+02 5.848162738e+02 1.64 2.517945890e+02 2.517945890e+02 4.581570481e+02 4.581570481e+02 9.082601067e+01 9.082601067e+01 5.371536162e+02 5.371536162e+02 1.66 2.335334429e+02 2.335334429e+02 4.172367583e+02 4.172367583e+02 8.107555706e+01 8.107555706e+01 4.932099984e+02 4.932099984e+02 1.68 2.163275630e+02 2.163275630e+02 3.801390743e+02 3.801390743e+02 7.226829640e+01 7.226829640e+01 4.526431081e+02 4.526431081e+02 1.70 2.001395328e+02 2.001395328e+02 3.466730588e+02 3.466730588e+02 6.434219480e+01 6.434219480e+01 4.151784006e+02 4.151784006e+02 1.72 1.849449428e+02 1.849449428e+02 3.166323792e+02 3.166323792e+02 5.723489762e+01 5.723489762e+01 3.806113051e+02 3.806113051e+02 1.74 1.707179106e+02 1.707179106e+02 2.897965602e+02 2.897965602e+02 5.088473095e+01 5.088473095e+01 3.487866822e+02 3.487866822e+02 1.76 1.574297974e+02 1.574297974e+02 2.659304697e+02 2.659304697e+02 4.523067561e+01 4.523067561e+01 3.195719147e+02 3.195719147e+02 1.78 1.450490446e+02 1.450490446e+02 2.447804716e+02 2.447804716e+02 4.021070884e+01 4.021070884e+01 2.928419190e+02 2.928419190e+02 1.80 1.335412217e+02 1.335412217e+02 2.260690880e+02 2.260690880e+02 3.575948441e+01 3.575948441e+01 2.684707844e+02 2.684707844e+02 1.82 1.228693085e+02 1.228693085e+02 2.094934089e+02 2.094934089e+02 3.180755081e+01 3.180755081e+01 2.463275698e+02 2.463275698e+02 1.84 1.129941941e+02 1.129941941e+02 1.947317396e+02 1.947317396e+02 2.828332030e+01 2.828332030e+01 2.262760260e+02 2.262760260e+02 1.86 1.038752902e+02 1.038752902e+02 1.814593829e+02 1.814593829e+02 2.511719407e+01 2.511719407e+01 2.081751693e+02 2.081751693e+02 1.88 9.547105051e+01 9.547105051e+01 1.693728407e+02 1.693728407e+02 2.224707161e+01 2.224707161e+01 1.918795479e+02 1.918795479e+02 1.90 8.773912022e+01 8.773912022e+01 1.582184569e+02 1.582184569e+02 1.962404224e+01 1.962404224e+01 1.772394673e+02 1.772394673e+02 1.92 8.063594559e+01 8.063594559e+01 1.478146366e+02 1.478146366e+02 1.721576456e+01 1.721576456e+01 1.641011660e+02 1.641011660e+02 1.94 7.411606593e+01 7.411606593e+01 1.380528494e+02 1.380528494e+02 1.500475173e+01 1.500475173e+01 1.523068470e+02 1.523068470e+02 1.96 6.813175559e+01 6.813175559e+01 1.288735892e+02 1.288735892e+02 1.298180755e+01 1.298180755e+01 1.416954051e+02 1.416954051e+02 1.98 6.263354540e+01 6.263354540e+01 1.202373360e+02 1.202373360e+02 1.113970039e+01 1.113970039e+01 1.321050845e+02 1.321050845e+02 2.00 5.757142313e+01 5.757142313e+01 1.121120021e+02 1.121120021e+02 9.470944699e+00 9.470944699e+00 1.233786917e+02 1.233786917e+02 2.02 5.289621118e+01 5.289621118e+01 1.044718063e+02 1.044718063e+02 7.967686237e+00 7.967686237e+00 1.153714861e+02 1.153714861e+02 2.04 4.856087866e+01 4.856087866e+01 9.729674245e+01 9.729674245e+01 6.621708405e+00 6.621708405e+00 1.079606518e+02 1.079606518e+02 2.06 4.452188954e+01 4.452188954e+01 9.057052935e+01 9.057052935e+01 5.424420309e+00 5.424420309e+00 1.010529589e+02 1.010529589e+02 2.08 4.074100063e+01 4.074100063e+01 8.427796489e+01 8.427796489e+01 4.366855102e+00 4.366855102e+00 9.458624320e+01 9.458624320e+01 2.10 3.718763016e+01 3.718763016e+01 7.840310029e+01 7.840310029e+01 3.439681098e+00 3.439681098e+00 8.852233127e+01 8.852233127e+01 2.12 3.384069288e+01 3.384069288e+01 7.292862055e+01 7.292862055e+01 2.633228243e+00 2.633228243e+00 8.283480169e+01 8.283480169e+01 2.14 3.068811448e+01 3.068811448e+01 6.783575756e+01 6.783575756e+01 1.937533408e+00 1.937533408e+00 7.749994979e+01 7.749994979e+01 2.16 2.772366372e+01 2.772366372e+01 6.310431236e+01 6.310431236e+01 1.342408946e+00 1.342408946e+00 7.249436653e+01 7.249436653e+01 2.18 2.494319520e+01 2.494319520e+01 5.871275934e+01 5.871275934e+01 8.375395559e-01 8.375395559e-01 6.779524098e+01 6.779524098e+01 2.20 2.234270967e+01 2.234270967e+01 5.463845514e+01 5.463845514e+01 4.126121726e-01 4.126121726e-01 6.338083329e+01 6.338083329e+01 2.22 1.991800746e+01 1.991800746e+01 5.085796658e+01 5.085796658e+01 5.748107168e-02 5.748107168e-02 5.923075147e+01 5.923075147e+01 2.24 1.766466448e+01 1.766466448e+01 4.734751738e+01 4.734751738e+01 -2.376354557e-01 -2.376354557e-01 5.532596325e+01 5.532596325e+01 2.26 1.557800446e+01 1.557800446e+01 4.408352775e+01 4.408352775e+01 -4.819408661e-01 -4.819408661e-01 5.164861875e+01 5.164861875e+01 2.28 1.365307299e+01 1.365307299e+01 4.104318458e+01 4.104318458e+01 -6.838566050e-01 -6.838566050e-01 4.818193013e+01 4.818193013e+01 2.30 1.188461543e+01 1.188461543e+01 3.820494183e+01 3.820494183e+01 -8.508699308e-01 -8.508699308e-01 4.491034472e+01 4.491034472e+01 2.32 1.026705935e+01 1.026705935e+01 3.554883505e+01 3.554883505e+01 -9.894757294e-01 -9.894757294e-01 4.181997381e+01 4.181997381e+01 2.34 8.794502012e+00 8.794502012e+00 3.305653735e+01 3.305653735e+01 -1.105229553e+00 -1.105229553e+00 3.889899903e+01 3.889899903e+01 2.36 7.460703621e+00 7.460703621e+00 3.071121060e+01 3.071121060e+01 -1.202872272e+00 -1.202872272e+00 3.613780799e+01 3.613780799e+01 2.38 6.259087186e+00 6.259087186e+00 2.849736531e+01 2.849736531e+01 -1.286428761e+00 -1.286428761e+00 3.352873508e+01 3.352873508e+01 2.40 5.182745906e+00 5.182745906e+00 2.640097585e+01 2.640097585e+01 -1.359196059e+00 -1.359196059e+00 3.106543592e+01 3.106543592e+01 2.42 4.224459227e+00 4.224459227e+00 2.440988528e+01 2.440988528e+01 -1.423649375e+00 -1.423649375e+00 2.874213010e+01 2.874213010e+01 2.44 3.376718872e+00 3.376718872e+00 2.251426768e+01 2.251426768e+01 -1.481385819e+00 -1.481385819e+00 2.655305065e+01 2.655305065e+01 2.46 2.631766307e+00 2.631766307e+00 2.070688438e+01 2.070688438e+01 -1.533187838e+00 -1.533187838e+00 2.449225935e+01 2.449225935e+01 2.48 1.981643277e+00 1.981643277e+00 1.898298070e+01 1.898298070e+01 -1.579220416e+00 -1.579220416e+00 2.255368692e+01 2.255368692e+01 2.50 1.418256978e+00 1.418256978e+00 1.733978595e+01 1.733978595e+01 -1.619330477e+00 -1.619330477e+00 2.073121714e+01 2.073121714e+01 2.52 9.334611520e-01 9.334611520e-01 1.577574860e+01 1.577574860e+01 -1.653354166e+00 -1.653354166e+00 1.901877025e+01 1.901877025e+01 2.54 5.191535391e-01 5.191535391e-01 1.428980287e+01 1.428980287e+01 -1.681301469e+00 -1.681301469e+00 1.741038235e+01 1.741038235e+01 2.56 1.673885238e-01 1.673885238e-01 1.288094159e+01 1.288094159e+01 -1.703356163e+00 -1.703356163e+00 1.590027027e+01 1.590027027e+01 2.58 -1.294988249e-01 -1.294988249e-01 1.154810698e+01 1.154810698e+01 -1.719776558e+00 -1.719776558e+00 1.448287032e+01 1.448287032e+01 2.60 -3.787648387e-01 -3.787648387e-01 1.029019911e+01 1.029019911e+01 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