# 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 = TeZn # 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 2.054986523e+04 2.054986523e+04 nan nan 0.76 nan nan nan nan 1.748330280e+04 1.748330280e+04 nan nan 0.78 nan nan nan nan 1.493091781e+04 1.493091781e+04 nan nan 0.80 nan nan nan nan 1.280797525e+04 1.280797525e+04 nan nan 0.82 nan nan nan nan 1.103783957e+04 1.103783957e+04 nan nan 0.84 nan nan nan nan 9.548394443e+03 9.548394443e+03 nan nan 0.86 1.962494856e+04 1.962494856e+04 nan nan 8.283611842e+03 8.283611842e+03 nan nan 0.88 1.713758495e+04 1.713758495e+04 nan nan 7.204232109e+03 7.204232109e+03 nan nan 0.90 1.498298136e+04 1.498298136e+04 nan nan 6.276635918e+03 6.276635918e+03 nan nan 0.92 1.309998496e+04 1.309998496e+04 nan nan 5.476648357e+03 5.476648357e+03 nan nan 0.94 1.145827848e+04 1.145827848e+04 1.936994865e+04 1.936994865e+04 4.788628894e+03 4.788628894e+03 2.133086650e+04 2.133086650e+04 0.96 1.003582916e+04 1.003582916e+04 1.700442937e+04 1.700442937e+04 4.197961235e+03 4.197961235e+03 1.883325711e+04 1.883325711e+04 0.98 8.809011124e+03 8.809011124e+03 1.495948976e+04 1.495948976e+04 3.689439971e+03 3.689439971e+03 1.668254155e+04 1.668254155e+04 1.00 7.752429400e+03 7.752429400e+03 1.319049329e+04 1.319049329e+04 3.249734415e+03 3.249734415e+03 1.480821247e+04 1.480821247e+04 1.02 6.840507770e+03 6.840507770e+03 1.166302440e+04 1.166302440e+04 2.869156040e+03 2.869156040e+03 1.315972557e+04 1.315972557e+04 1.04 6.051424299e+03 6.051424299e+03 1.034607965e+04 1.034607965e+04 2.540163709e+03 2.540163710e+03 1.170490988e+04 1.170490988e+04 1.06 5.369706302e+03 5.369706302e+03 9.207524631e+03 9.207524631e+03 2.255237336e+03 2.255237336e+03 1.042033085e+04 1.042033085e+04 1.08 4.782312183e+03 4.782312183e+03 8.215739121e+03 8.215739121e+03 2.006756039e+03 2.006756039e+03 9.285663745e+03 9.285663745e+03 1.10 4.275442072e+03 4.275442072e+03 7.345468202e+03 7.345468202e+03 1.788634515e+03 1.788634515e+03 8.283276731e+03 8.283276731e+03 1.12 3.835501273e+03 3.835501273e+03 6.581120445e+03 6.581120445e+03 1.597142250e+03 1.597142250e+03 7.398571946e+03 7.398571946e+03 1.14 3.451197527e+03 3.451197527e+03 5.911679724e+03 5.911679724e+03 1.429437091e+03 1.429437091e+03 6.619337074e+03 6.619337074e+03 1.16 3.114094222e+03 3.114094222e+03 5.326162844e+03 5.326162844e+03 1.282423248e+03 1.282423248e+03 5.933824916e+03 5.933824916e+03 1.18 2.817236346e+03 2.817236346e+03 4.812885100e+03 4.812885100e+03 1.152850168e+03 1.152850168e+03 5.329686590e+03 5.329686590e+03 1.20 2.554177704e+03 2.554177704e+03 4.359640657e+03 4.359640657e+03 1.037685384e+03 1.037685384e+03 4.795041255e+03 4.795041255e+03 1.22 2.318606417e+03 2.318606417e+03 3.954708406e+03 3.954708406e+03 9.344087517e+02 9.344087517e+02 4.320062646e+03 4.320062646e+03 1.24 2.105058306e+03 2.105058306e+03 3.588326150e+03 3.588326150e+03 8.411303244e+02 8.411303244e+02 3.897536733e+03 3.897536733e+03 1.26 1.910026748e+03 1.910026748e+03 3.254152417e+03 3.254152417e+03 7.566640328e+02 7.566640328e+02 3.522085764e+03 3.522085764e+03 1.28 1.731743055e+03 1.731743055e+03 2.949059480e+03 2.949059480e+03 6.803605601e+02 6.803605601e+02 3.189182071e+03 3.189182071e+03 1.30 1.568909085e+03 1.568909085e+03 2.671275716e+03 2.671275716e+03 6.117134310e+02 6.117134310e+02 2.894371848e+03 2.894371848e+03 1.32 1.420145044e+03 1.420145044e+03 2.419370715e+03 2.419370715e+03 5.502257525e+02 5.502257525e+02 2.632955132e+03 2.632955132e+03 1.34 1.284041114e+03 1.284041114e+03 2.192082536e+03 2.192082536e+03 4.954292884e+02 4.954292884e+02 2.400093050e+03 2.400093050e+03 1.36 1.159334159e+03 1.159334159e+03 1.988151484e+03 1.988151484e+03 4.468729242e+02 4.468729242e+02 2.191251325e+03 2.191251325e+03 1.38 1.045081782e+03 1.045081782e+03 1.806069863e+03 1.806069863e+03 4.040616416e+02 4.040616416e+02 2.002647710e+03 2.002647710e+03 1.40 9.407117049e+02 9.407117049e+02 1.643923189e+03 1.643923189e+03 3.664028575e+02 3.664028575e+02 1.831335993e+03 1.831335993e+03 1.42 8.458775260e+02 8.458775260e+02 1.499387676e+03 1.499387676e+03 3.332022326e+02 3.332022326e+02 1.675057853e+03 1.675057853e+03 1.44 7.602556498e+02 7.602556498e+02 1.369867252e+03 1.369867252e+03 3.037002255e+02 3.037002255e+02 1.532245237e+03 1.532245237e+03 1.46 6.834563776e+02 6.834563776e+02 1.252781648e+03 1.252781648e+03 2.771469518e+02 2.771469518e+02 1.401887614e+03 1.401887614e+03 1.48 6.150179959e+02 6.150179959e+02 1.145957838e+03 1.145957838e+03 2.529029347e+02 2.529029347e+02 1.283186682e+03 1.283186682e+03 1.50 5.544182906e+02 5.544182906e+02 1.047902772e+03 1.047902772e+03 2.305120159e+02 2.305120159e+02 1.175370030e+03 1.175370030e+03 1.52 5.010897572e+02 5.010897572e+02 9.577049568e+02 9.577049568e+02 2.096882747e+02 2.096882747e+02 1.077638982e+03 1.077638982e+03 1.54 4.544305738e+02 4.544305738e+02 8.747341611e+02 8.747341611e+02 1.902586152e+02 1.902586152e+02 9.891241807e+02 9.891241807e+02 1.56 4.138003510e+02 4.138003510e+02 7.984951611e+02 7.984951611e+02 1.721336086e+02 1.721336086e+02 9.088718120e+02 9.088718120e+02 1.58 3.784990380e+02 3.784990380e+02 7.285634700e+02 7.285634700e+02 1.552784855e+02 1.552784855e+02 8.358898165e+02 8.358898165e+02 1.60 3.477528771e+02 3.477528771e+02 6.645186806e+02 6.645186806e+02 1.396758360e+02 1.396758360e+02 7.692379476e+02 7.692379476e+02 1.62 3.207404525e+02 3.207404525e+02 6.059233231e+02 6.059233231e+02 1.253066905e+02 1.253066905e+02 7.081200083e+02 7.081200083e+02 1.64 2.966651002e+02 2.966651002e+02 5.523448523e+02 5.523448523e+02 1.121469835e+02 1.121469835e+02 6.519184346e+02 6.519184346e+02 1.66 2.748534472e+02 2.748534472e+02 5.033908731e+02 5.033908731e+02 1.001667244e+02 1.001667244e+02 6.001387426e+02 6.001387426e+02 1.68 2.548294606e+02 2.548294606e+02 4.587410017e+02 4.587410017e+02 8.932929743e+01 8.932929743e+01 5.523343555e+02 5.523343555e+02 1.70 2.362990097e+02 2.362990097e+02 4.181581633e+02 4.181581633e+02 7.959086051e+01 7.959086051e+01 5.080995032e+02 5.080995032e+02 1.72 2.190599813e+02 2.190599813e+02 3.814661701e+02 3.814661701e+02 7.089987307e+01 7.089987307e+01 4.671046052e+02 4.671046052e+02 1.74 2.029443666e+02 2.029443666e+02 3.485040990e+02 3.485040990e+02 6.319678710e+01 6.319678710e+01 4.291159685e+02 4.291159685e+02 1.76 1.878176982e+02 1.878176982e+02 3.190899598e+02 3.190899598e+02 5.641394885e+01 5.641394885e+01 3.939751468e+02 3.939751468e+02 1.78 1.735890307e+02 1.735890307e+02 2.930076770e+02 2.930076770e+02 5.047578131e+01 5.047578131e+01 3.615575618e+02 3.615575618e+02 1.80 1.602103698e+02 1.602103698e+02 2.700045044e+02 2.700045044e+02 4.529935747e+01 4.529935747e+01 3.317461857e+02 3.317461857e+02 1.82 1.476622383e+02 1.476622383e+02 2.497908487e+02 2.497908487e+02 4.079553056e+01 4.079553056e+01 3.044223070e+02 3.044223070e+02 1.84 1.359350188e+02 1.359350188e+02 2.320427015e+02 2.320427015e+02 3.687084613e+01 3.687084613e+01 2.794646341e+02 2.794646341e+02 1.86 1.250185351e+02 1.250185351e+02 2.164085696e+02 2.164085696e+02 3.343048195e+01 3.343048195e+01 2.567520574e+02 2.567520574e+02 1.88 1.148995176e+02 1.148995176e+02 2.025232611e+02 2.025232611e+02 3.038237846e+01 3.038237846e+01 2.361653345e+02 2.361653345e+02 1.90 1.055609239e+02 1.055609239e+02 1.900304005e+02 1.900304005e+02 2.764246847e+01 2.764246847e+01 2.175853149e+02 2.175853149e+02 1.92 9.698131170e+01 9.698131170e+01 1.786129327e+02 1.786129327e+02 2.514044110e+01 2.514044110e+01 2.008877771e+02 2.008877771e+02 1.94 8.913419939e+01 8.913419939e+01 1.680247124e+02 1.680247124e+02 2.282463926e+01 2.282463926e+01 1.859378118e+02 1.859378118e+02 1.96 8.198744644e+01 8.198744644e+01 1.581074716e+02 1.581074716e+02 2.066338059e+01 2.066338059e+01 1.725870127e+02 1.725870127e+02 1.98 7.550270896e+01 7.550270896e+01 1.487765469e+02 1.487765470e+02 1.864006436e+01 1.864006436e+01 1.606734356e+02 1.606734356e+02 2.00 6.963506691e+01 6.963506691e+01 1.399827706e+02 1.399827706e+02 1.674465619e+01 1.674465619e+01 1.500230229e+02 1.500230229e+02 2.02 6.433297729e+01 6.433297729e+01 1.316843002e+02 1.316843002e+02 1.496873245e+01 1.496873245e+01 1.404529693e+02 1.404529693e+02 2.04 5.953877957e+01 5.953877957e+01 1.238404795e+02 1.238404795e+02 1.330503846e+01 1.330503846e+01 1.317787187e+02 1.317787187e+02 2.06 5.519004760e+01 5.519004760e+01 1.164130081e+02 1.164130081e+02 1.174783784e+01 1.174783784e+01 1.238258151e+02 1.238258151e+02 2.08 5.122209381e+01 5.122209381e+01 1.093671960e+02 1.093671960e+02 1.029292121e+01 1.029292121e+01 1.164450173e+02 1.164450173e+02 2.10 4.757178739e+01 4.757178739e+01 1.026725336e+02 1.026725336e+02 8.937233347e+00 8.937233347e+00 1.095250322e+02 1.095250322e+02 2.12 4.418240513e+01 4.418240513e+01 9.630268970e+01 9.630268970e+01 7.678253602e+00 7.678253602e+00 1.029952359e+02 1.029952359e+02 2.14 4.100841742e+01 4.100841742e+01 9.023552808e+01 9.023552808e+01 6.513474509e+00 6.513474509e+00 9.681529158e+01 9.681529158e+01 2.16 3.801821695e+01 3.801821695e+01 8.445355035e+01 8.445355035e+01 5.440215280e+00 5.440215280e+00 9.095985160e+01 9.095985160e+01 2.18 3.519288228e+01 3.519288228e+01 7.894425918e+01 7.894425918e+01 4.455634281e+00 4.455634281e+00 8.540997993e+01 8.540997993e+01 2.20 3.252137422e+01 3.252137422e+01 7.369961174e+01 7.369961174e+01 3.556738726e+00 3.556738726e+00 8.015093054e+01 8.015093054e+01 2.22 2.999563253e+01 2.999563253e+01 6.871447174e+01 6.871447174e+01 2.740374095e+00 2.740374095e+00 7.517067581e+01 7.517067581e+01 2.24 2.760821977e+01 2.760821977e+01 6.398480360e+01 6.398480360e+01 2.003214033e+00 2.003214033e+00 7.045826160e+01 7.045826160e+01 2.26 2.535173060e+01 2.535173060e+01 5.950650771e+01 5.950650771e+01 1.341753875e+00 1.341753875e+00 6.600282576e+01 6.600282576e+01 2.28 2.321880172e+01 2.321880172e+01 5.527503297e+01 5.527503297e+01 7.523081865e-01 7.523081865e-01 6.179339363e+01 6.179339363e+01 2.30 2.120231080e+01 2.120231080e+01 5.128528758e+01 5.128528758e+01 2.310127000e-01 2.310127000e-01 5.781891730e+01 5.781891730e+01 2.32 1.929562305e+01 1.929562305e+01 4.753157846e+01 4.753157846e+01 -2.261690334e-01 -2.261690334e-01 5.406824101e+01 5.406824101e+01 2.34 1.749285059e+01 1.749285059e+01 4.400755312e+01 4.400755312e+01 -6.234339536e-01 -6.234339536e-01 5.052996434e+01 5.052996434e+01 2.36 1.578907557e+01 1.578907557e+01 4.070614781e+01 4.070614781e+01 -9.651224834e-01 -9.651224834e-01 4.719227899e+01 4.719227899e+01 2.38 1.418046654e+01 1.418046654e+01 3.761954476e+01 3.761954476e+01 -1.255695914e+00 -1.255695914e+00 4.404290557e+01 4.404290557e+01 2.40 1.266422000e+01 1.266422000e+01 3.473914240e+01 3.473914240e+01 -1.499707861e+00 -1.499707861e+00 4.106921567e+01 4.106921567e+01 2.42 1.123830531e+01 1.123830531e+01 3.205554331e+01 3.205554331e+01 -1.701769378e+00 -1.701769378e+00 3.825851455e+01 3.825851455e+01 2.44 9.901084529e+00 9.901084529e+00 2.955856642e+01 2.955856642e+01 -1.866507143e+00 -1.866507143e+00 3.559841761e+01 3.559841761e+01 2.46 8.650966048e+00 8.650966048e+00 2.723729132e+01 2.723729132e+01 -1.998513904e+00 -1.998513904e+00 3.307728017e+01 3.307728017e+01 2.48 7.486225828e+00 7.486225828e+00 2.508014397e+01 2.508014397e+01 -2.102290172e+00 -2.102290172e+00 3.068463857e+01 3.068463857e+01 2.50 6.404978653e+00 6.404978653e+00 2.307503406e+01 2.307503406e+01 -2.182176018e+00 -2.182176018e+00 2.841159509e+01 2.841159509e+01 2.52 5.405187035e+00 5.405187035e+00 2.120955362e+01 2.120955362e+01 -2.242272229e+00 -2.242272229e+00 2.625106038e+01 2.625106038e+01 2.54 4.484658240e+00 4.484658240e+00 1.947124354e+01 1.947124354e+01 -2.286351214e+00 -2.286351214e+00 2.419777148e+01 2.419777148e+01 2.56 3.641037310e+00 3.641037310e+00 1.784792747e+01 1.784792747e+01 -2.317760671e+00 -2.317760671e+00 2.224804334e+01 2.224804334e+01 2.58 2.871801688e+00 2.871801688e+00 1.632809947e+01 1.632809947e+01 -2.339327510e+00 -2.339327510e+00 2.039929160e+01 2.039929160e+01 2.60 2.174258135e+00 2.174258135e+00 1.490133235e+01 1.490133235e+01 -2.353276001e+00 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