# 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 = SeTe # 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 2.505208650e+04 2.505208650e+04 nan nan 0.76 nan nan nan nan 2.131188411e+04 2.131188411e+04 nan nan 0.78 nan nan nan nan 1.818705532e+04 1.818705532e+04 nan nan 0.80 nan nan nan nan 1.557915634e+04 1.557915634e+04 nan nan 0.82 nan nan nan nan 1.340268021e+04 1.340268021e+04 nan nan 0.84 nan nan nan nan 1.158097646e+04 1.158097646e+04 nan nan 0.86 2.389969861e+04 2.389969861e+04 nan nan 1.004621229e+04 1.004621229e+04 nan nan 0.88 2.084243055e+04 2.084243055e+04 nan nan 8.744036784e+03 8.744036784e+03 nan nan 0.90 1.822302301e+04 1.822302301e+04 nan nan 7.633524728e+03 7.633524728e+03 nan nan 0.92 1.595869547e+04 1.595869547e+04 nan nan 6.680064838e+03 6.680064838e+03 nan nan 0.94 1.398722475e+04 1.398722475e+04 2.368046974e+04 2.368046974e+04 5.856041087e+03 5.856041087e+03 2.620416161e+04 2.620416161e+04 0.96 1.227081262e+04 1.227081262e+04 2.080459625e+04 2.080459625e+04 5.142614026e+03 5.142614025e+03 2.310403395e+04 2.310403395e+04 0.98 1.078293179e+04 1.078293179e+04 1.831737207e+04 1.831737207e+04 4.524504837e+03 4.524504837e+03 2.043056308e+04 2.043056308e+04 1.00 9.498381009e+03 9.498381009e+03 1.616538095e+04 1.616538095e+04 3.987131145e+03 3.987131145e+03 1.811236000e+04 1.811236000e+04 1.02 8.390845148e+03 8.390845148e+03 1.430226065e+04 1.430226065e+04 3.518885938e+03 3.518885938e+03 1.608620206e+04 1.608620206e+04 1.04 7.434108500e+03 7.434108500e+03 1.269156605e+04 1.269156605e+04 3.111838506e+03 3.111838506e+03 1.430499752e+04 1.430499752e+04 1.06 6.604737446e+03 6.604737446e+03 1.130077702e+04 1.130077702e+04 2.758863982e+03 2.758863982e+03 1.273682212e+04 1.273682212e+04 1.08 5.883946532e+03 5.883946532e+03 1.009692448e+04 1.009692448e+04 2.452026668e+03 2.452026668e+03 1.135664762e+04 1.135664762e+04 1.10 5.257055245e+03 5.257055245e+03 9.047135334e+03 9.047135334e+03 2.183370899e+03 2.183370899e+03 1.014182537e+04 1.014182537e+04 1.12 4.710720548e+03 4.710720548e+03 8.122661170e+03 8.122661170e+03 1.946351124e+03 1.946351124e+03 9.071717845e+03 9.071717845e+03 1.14 4.231967119e+03 4.231967119e+03 7.303266823e+03 7.303266823e+03 1.736620462e+03 1.736620462e+03 8.128079695e+03 8.128079695e+03 1.16 3.809823041e+03 3.809823041e+03 6.575835123e+03 6.575835123e+03 1.551231633e+03 1.551231633e+03 7.295220716e+03 7.295220716e+03 1.18 3.436677362e+03 3.436677362e+03 5.929808039e+03 5.929808039e+03 1.387490462e+03 1.387490462e+03 6.559512583e+03 6.559512583e+03 1.20 3.106907036e+03 3.106907036e+03 5.355331409e+03 5.355331409e+03 1.242803735e+03 1.242803735e+03 5.908134816e+03 5.908134816e+03 1.22 2.814754069e+03 2.814754069e+03 4.842769432e+03 4.842769432e+03 1.114784642e+03 1.114784642e+03 5.329210189e+03 5.329210189e+03 1.24 2.553951100e+03 2.553951100e+03 4.382726719e+03 4.382726719e+03 1.001209784e+03 1.001209784e+03 4.812868313e+03 4.812868313e+03 1.26 2.318538658e+03 2.318538658e+03 3.966945536e+03 3.966945536e+03 9.000635382e+02 9.000635382e+02 4.351683629e+03 4.351683629e+03 1.28 2.103969515e+03 2.103969515e+03 3.589512178e+03 3.589512178e+03 8.097321409e+02 8.097321409e+02 3.939943970e+03 3.939943970e+03 1.30 1.907572609e+03 1.907572609e+03 3.247047914e+03 3.247047914e+03 7.290790708e+02 7.290790708e+02 3.572836193e+03 3.572836193e+03 1.32 1.727803053e+03 1.727803053e+03 2.937509357e+03 2.937509357e+03 6.572576208e+02 6.572576208e+02 3.245952645e+03 3.245952645e+03 1.34 1.563338019e+03 1.563338019e+03 2.659056340e+03 2.659056340e+03 5.935005953e+02 5.935005953e+02 2.954914776e+03 2.954914776e+03 1.36 1.412915721e+03 1.412915721e+03 2.409762073e+03 2.409762073e+03 5.370636462e+02 5.370636462e+02 2.695303475e+03 2.695303475e+03 1.38 1.275456478e+03 1.275456478e+03 2.187528971e+03 2.187528971e+03 4.871943120e+02 4.871943120e+02 2.462811507e+03 2.462811507e+03 1.40 1.150127104e+03 1.150127104e+03 1.990044796e+03 1.990044796e+03 4.431195744e+02 4.431195744e+02 2.253538057e+03 2.253538057e+03 1.42 1.036278739e+03 1.036278739e+03 1.814829315e+03 1.814829315e+03 4.040753458e+02 4.040753458e+02 2.064235705e+03 2.064235705e+03 1.44 9.333391960e+02 9.333391960e+02 1.659300072e+03 1.659300072e+03 3.693381808e+02 3.693381808e+02 1.892274943e+03 1.892274943e+03 1.46 8.407502147e+02 8.407502147e+02 1.520800890e+03 1.520800890e+03 3.382263280e+02 3.382263280e+02 1.735502942e+03 1.735502942e+03 1.48 7.579262415e+02 7.579262415e+02 1.396636576e+03 1.396636576e+03 3.100852376e+02 3.100852376e+02 1.592270482e+03 1.592270482e+03 1.50 6.842353667e+02 6.842353667e+02 1.284237304e+03 1.284237304e+03 2.843137059e+02 2.843137059e+02 1.461394281e+03 1.461394281e+03 1.52 6.190113848e+02 6.190113848e+02 1.181453247e+03 1.181453247e+03 2.604374948e+02 2.604374948e+02 1.341947145e+03 1.341947145e+03 1.54 5.615719986e+02 5.615719986e+02 1.086774336e+03 1.086774336e+03 2.381635864e+02 2.381635864e+02 1.233072712e+03 1.233072712e+03 1.56 5.112228537e+02 5.112228537e+02 9.992748252e+02 9.992748252e+02 2.173564561e+02 2.173564561e+02 1.133886030e+03 1.133886030e+03 1.58 4.672426942e+02 4.672426942e+02 9.183596845e+02 9.183596845e+02 1.979583971e+02 1.979583971e+02 1.043458214e+03 1.043458214e+03 1.60 4.288679671e+02 4.288679671e+02 8.435633540e+02 8.435633540e+02 1.799291762e+02 1.799291762e+02 9.608629575e+02 9.608629575e+02 1.62 3.953008157e+02 3.953008157e+02 7.744543856e+02 7.744543856e+02 1.632256111e+02 1.632256111e+02 8.852385794e+02 8.852385794e+02 1.64 3.657390365e+02 3.657390365e+02 7.106109077e+02 7.106109077e+02 1.477990084e+02 1.477990084e+02 8.158336592e+02 8.158336592e+02 1.66 3.394157534e+02 3.394157534e+02 6.516413819e+02 6.516413819e+02 1.335956998e+02 1.335956998e+02 7.520153659e+02 7.520153659e+02 1.68 3.156415955e+02 3.156415955e+02 5.972151425e+02 5.972151425e+02 1.205582556e+02 1.205582556e+02 6.932437286e+02 6.932437286e+02 1.70 2.938461465e+02 2.938461465e+02 5.470775955e+02 5.470775955e+02 1.086272703e+02 1.086272703e+02 6.390357119e+02 6.390357119e+02 1.72 2.736118164e+02 2.736118164e+02 5.010370283e+02 5.010370283e+02 9.774339859e+01 9.774339859e+01 5.889454306e+02 5.889454306e+02 1.74 2.546736707e+02 2.546736707e+02 4.589309674e+02 4.589309674e+02 8.784894412e+01 8.784894412e+01 5.425777216e+02 5.425777216e+02 1.76 2.368727836e+02 2.368727836e+02 4.205982886e+02 4.205982886e+02 7.888805472e+01 7.888805472e+01 4.996151062e+02 4.996151062e+02 1.78 2.201098321e+02 2.201098321e+02 3.858667542e+02 3.858667542e+02 7.080498932e+01 7.080498932e+01 4.598249625e+02 4.598249625e+02 1.80 2.043267874e+02 2.043267874e+02 3.545455082e+02 3.545455082e+02 6.354134739e+01 6.354134739e+01 4.230352297e+02 4.230352297e+02 1.82 1.894917365e+02 1.894917365e+02 3.264197716e+02 3.264197716e+02 5.703437991e+01 5.703437991e+01 3.890968664e+02 3.890968664e+02 1.84 1.755811248e+02 1.755811248e+02 3.012497161e+02 3.012497161e+02 5.121733485e+01 5.121733485e+01 3.578633982e+02 3.578633982e+02 1.86 1.625700297e+02 1.625700297e+02 2.787721609e+02 2.787721609e+02 4.602082505e+01 4.602082505e+01 3.291899744e+02 3.291899744e+02 1.88 1.504301254e+02 1.504301254e+02 2.587035505e+02 2.587035505e+02 4.137432974e+01 4.137432974e+01 3.029363227e+02 3.029363227e+02 1.90 1.391296079e+02 1.391296079e+02 2.407441510e+02 2.407441510e+02 3.720753361e+01 3.720753361e+01 2.789668895e+02 2.789668895e+02 1.92 1.286334130e+02 1.286334130e+02 2.245846016e+02 2.245846016e+02 3.345162184e+01 3.345162184e+01 2.571477513e+02 2.571477513e+02 1.94 1.189036829e+02 1.189036829e+02 2.099175684e+02 2.099175684e+02 3.004136412e+01 3.004136412e+01 2.373428237e+02 2.373428237e+02 1.96 1.099004590e+02 1.099004590e+02 1.964571665e+02 1.964571665e+02 2.691890082e+01 2.691890082e+01 2.194120876e+02 2.194120876e+02 1.98 1.015824878e+02 1.015824878e+02 1.839637771e+02 1.839637771e+02 2.403847014e+01 2.403847014e+01 2.032113517e+02 2.032113517e+02 2.00 9.390790244e+01 9.390790244e+01 1.722642078e+02 1.722642078e+02 2.136941250e+01 2.136941250e+01 1.885920844e+02 1.885920844e+02 2.02 8.683444744e+01 8.683444744e+01 1.612541239e+02 1.612541239e+02 1.889490759e+01 1.889490759e+01 1.754014567e+02 1.754014567e+02 2.04 8.031898199e+01 8.031898199e+01 1.508780008e+02 1.508780008e+02 1.660646442e+01 1.660646442e+01 1.634829919e+02 1.634829919e+02 2.06 7.431639768e+01 7.431639768e+01 1.411008134e+02 1.411008134e+02 1.449805239e+01 1.449805239e+01 1.526779479e+02 1.526779479e+02 2.08 6.877872349e+01 6.877872349e+01 1.318915525e+02 1.318915525e+02 1.256356099e+01 1.256356099e+01 1.428284623e+02 1.428284623e+02 2.10 6.365540627e+01 6.365540627e+01 1.232195987e+02 1.232195987e+02 1.079652524e+01 1.079652524e+01 1.337838925e+02 1.337838925e+02 2.12 5.889505147e+01 5.889505147e+01 1.150553052e+02 1.150553052e+02 9.190139293e+00 9.190139293e+00 1.254099594e+02 1.254099594e+02 2.14 5.444818535e+01 5.444818535e+01 1.073712873e+02 1.073712873e+02 7.737250932e+00 7.737250932e+00 1.175978956e+02 1.175978956e+02 2.16 5.027054647e+01 5.027054647e+01 1.001435254e+02 1.001435254e+02 6.430363102e+00 6.430363102e+00 1.102697255e+02 1.102697255e+02 2.18 4.632625566e+01 4.632625566e+01 9.335179537e+01 9.335179537e+01 5.261644376e+00 5.261644376e+00 1.033761859e+02 1.033761859e+02 2.20 4.258984101e+01 4.258984101e+01 8.697907907e+01 8.697907907e+01 4.222948831e+00 4.222948831e+00 9.688715170e+01 9.688715170e+01 2.22 3.904606051e+01 3.904606051e+01 8.101005048e+01 8.101005048e+01 3.305845795e+00 3.305845795e+00 9.078034269e+01 9.078034269e+01 2.24 3.568725966e+01 3.568725966e+01 7.542935923e+01 7.542935923e+01 2.501660107e+00 2.501660107e+00 8.503489410e+01 8.503489410e+01 2.26 3.250954288e+01 3.250954288e+01 7.022056433e+01 7.022056433e+01 1.801523971e+00 1.801523971e+00 7.962974567e+01 7.962974567e+01 2.28 2.950992851e+01 2.950992851e+01 6.536584645e+01 6.536584645e+01 1.196441990e+00 1.196441990e+00 7.454378947e+01 7.454378947e+01 2.30 2.668535175e+01 2.668535175e+01 6.084605614e+01 6.084605614e+01 6.773717144e-01 6.773717144e-01 6.975641601e+01 6.975641601e+01 2.32 2.403254803e+01 2.403254803e+01 5.664086534e+01 5.664086534e+01 2.353224952e-01 2.353224952e-01 6.524809856e+01 6.524809856e+01 2.34 2.154803341e+01 2.154803341e+01 5.272901760e+01 5.272901760e+01 -1.385246587e-01 -1.385246587e-01 6.100086976e+01 6.100086976e+01 2.36 1.922808134e+01 1.922808134e+01 4.908869338e+01 4.908869338e+01 -4.526752783e-01 -4.526752783e-01 5.699854186e+01 5.699854186e+01 2.38 1.706870190e+01 1.706870190e+01 4.569799233e+01 4.569799233e+01 -7.151611625e-01 -7.151611625e-01 5.322655610e+01 5.322655610e+01 2.40 1.506562422e+01 1.506562422e+01 4.253551110e+01 4.253551110e+01 -9.333733739e-01 -9.333733739e-01 4.967148888e+01 4.967148888e+01 2.42 1.321428259e+01 1.321428259e+01 3.958095912e+01 3.958095912e+01 -1.113912305e+00 -1.113912305e+00 4.632045777e+01 4.632045777e+01 2.44 1.150980648e+01 1.150980648e+01 3.681571100e+01 3.681571100e+01 -1.262491581e+00 -1.262491581e+00 4.316078288e+01 4.316078288e+01 2.46 9.947015074e+00 9.947015074e+00 3.422315914e+01 3.422315914e+01 -1.383938449e+00 -1.383938449e+00 4.018007175e+01 4.018007175e+01 2.48 8.520416713e+00 8.520416713e+00 3.178873672e+01 3.178873672e+01 -1.482318615e+00 -1.482318615e+00 3.736656569e+01 3.736656569e+01 2.50 7.224213676e+00 7.224213676e+00 2.949956923e+01 2.949956923e+01 -1.561165882e+00 -1.561165882e+00 3.470951301e+01 3.470951301e+01 2.52 6.052312791e+00 6.052312791e+00 2.734389013e+01 2.734389013e+01 -1.623724850e+00 -1.623724850e+00 3.219944998e+01 3.219944998e+01 2.54 4.998342352e+00 4.998342352e+00 2.531053185e+01 2.531053185e+01 -1.673072259e+00 -1.673072259e+00 2.982830611e+01 2.982830611e+01 2.56 4.055675847e+00 4.055675847e+00 2.338878590e+01 2.338878590e+01 -1.712048060e+00 -1.712048060e+00 2.758926840e+01 2.758926840e+01 2.58 3.217463035e+00 3.217463035e+00 2.156864518e+01 2.156864518e+01 -1.743081476e+00 -1.743081476e+00 2.547641660e+01 2.547641660e+01 2.60 2.476668976e+00 2.476668976e+00 1.984119521e+01 1.984119521e+01 -1.768055597e+00 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