# 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 = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # 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 2.054986544e+04 2.054986550e+04 nan nan 0.76 nan nan nan nan 1.748330299e+04 1.748330303e+04 nan nan 0.78 nan nan nan nan 1.493091798e+04 1.493091802e+04 nan nan 0.80 nan nan nan nan 1.280797540e+04 1.280797544e+04 nan nan 0.82 nan nan nan nan 1.103783971e+04 1.103783973e+04 nan nan 0.84 nan nan nan nan 9.548394569e+03 9.548394587e+03 nan nan 0.86 1.962494882e+04 1.962494876e+04 nan nan 8.283611950e+03 8.283611973e+03 nan nan 0.88 1.713758517e+04 1.713758514e+04 nan nan 7.204232210e+03 7.204232228e+03 nan nan 0.90 1.498298157e+04 1.498298152e+04 nan nan 6.276636010e+03 6.276636025e+03 nan nan 0.92 1.309998515e+04 1.309998510e+04 nan nan 5.476648441e+03 5.476648454e+03 nan nan 0.94 1.145827865e+04 1.145827862e+04 1.936994884e+04 1.936994894e+04 4.788628970e+03 4.788628981e+03 2.133086672e+04 2.133086683e+04 0.96 1.003582932e+04 1.003582928e+04 1.700442954e+04 1.700442963e+04 4.197961305e+03 4.197961315e+03 1.883325731e+04 1.883325741e+04 0.98 8.809011263e+03 8.809011245e+03 1.495948992e+04 1.495949000e+04 3.689440034e+03 3.689440042e+03 1.668254175e+04 1.668254182e+04 1.00 7.752429530e+03 7.752429506e+03 1.319049344e+04 1.319049351e+04 3.249734473e+03 3.249734480e+03 1.480821265e+04 1.480821272e+04 1.02 6.840507889e+03 6.840507868e+03 1.166302454e+04 1.166302460e+04 2.869156094e+03 2.869156099e+03 1.315972573e+04 1.315972581e+04 1.04 6.051424408e+03 6.051424388e+03 1.034607977e+04 1.034607983e+04 2.540163760e+03 2.540163763e+03 1.170491003e+04 1.170491009e+04 1.06 5.369706401e+03 5.369706383e+03 9.207524747e+03 9.207524801e+03 2.255237382e+03 2.255237385e+03 1.042033099e+04 1.042033105e+04 1.08 4.782312274e+03 4.782312259e+03 8.215739228e+03 8.215739276e+03 2.006756081e+03 2.006756084e+03 9.285663872e+03 9.285663921e+03 1.10 4.275442156e+03 4.275442141e+03 7.345468301e+03 7.345468345e+03 1.788634554e+03 1.788634557e+03 8.283276850e+03 8.283276894e+03 1.12 3.835501350e+03 3.835501338e+03 6.581120537e+03 6.581120577e+03 1.597142285e+03 1.597142288e+03 7.398572051e+03 7.398572099e+03 1.14 3.451197599e+03 3.451197586e+03 5.911679810e+03 5.911679846e+03 1.429437124e+03 1.429437126e+03 6.619337176e+03 6.619337212e+03 1.16 3.114094288e+03 3.114094277e+03 5.326162923e+03 5.326162957e+03 1.282423277e+03 1.282423281e+03 5.933825004e+03 5.933825050e+03 1.18 2.817236407e+03 2.817236397e+03 4.812885179e+03 4.812885198e+03 1.152850195e+03 1.152850198e+03 5.329686677e+03 5.329686707e+03 1.20 2.554177760e+03 2.554177752e+03 4.359640730e+03 4.359640748e+03 1.037685410e+03 1.037685411e+03 4.795041331e+03 4.795041369e+03 1.22 2.318606469e+03 2.318606461e+03 3.954708469e+03 3.954708495e+03 9.344087754e+02 9.344087763e+02 4.320062722e+03 4.320062747e+03 1.24 2.105058355e+03 2.105058347e+03 3.588326214e+03 3.588326229e+03 8.411303461e+02 8.411303472e+02 3.897536800e+03 3.897536831e+03 1.26 1.910026793e+03 1.910026786e+03 3.254152468e+03 3.254152497e+03 7.566640530e+02 7.566640537e+02 3.522085830e+03 3.522085851e+03 1.28 1.731743096e+03 1.731743090e+03 2.949059535e+03 2.949059548e+03 6.803605788e+02 6.803605795e+02 3.189182138e+03 3.189182146e+03 1.30 1.568909124e+03 1.568909118e+03 2.671275767e+03 2.671275779e+03 6.117134482e+02 6.117134489e+02 2.894371908e+03 2.894371921e+03 1.32 1.420145080e+03 1.420145074e+03 2.419370759e+03 2.419370777e+03 5.502257685e+02 5.502257691e+02 2.632955186e+03 2.632955202e+03 1.34 1.284041147e+03 1.284041143e+03 2.192082581e+03 2.192082591e+03 4.954293032e+02 4.954293038e+02 2.400093099e+03 2.400093117e+03 1.36 1.159334189e+03 1.159334185e+03 1.988151523e+03 1.988151538e+03 4.468729380e+02 4.468729386e+02 2.191251375e+03 2.191251383e+03 1.38 1.045081810e+03 1.045081807e+03 1.806069899e+03 1.806069912e+03 4.040616544e+02 4.040616549e+02 2.002647754e+03 2.002647768e+03 1.40 9.407117314e+02 9.407117279e+02 1.643923225e+03 1.643923233e+03 3.664028694e+02 3.664028699e+02 1.831336038e+03 1.831336043e+03 1.42 8.458775508e+02 8.458775476e+02 1.499387705e+03 1.499387721e+03 3.332022438e+02 3.332022441e+02 1.675057892e+03 1.675057903e+03 1.44 7.602556729e+02 7.602556700e+02 1.369867283e+03 1.369867291e+03 3.037002359e+02 3.037002363e+02 1.532245275e+03 1.532245283e+03 1.46 6.834563995e+02 6.834563963e+02 1.252781681e+03 1.252781681e+03 2.771469617e+02 2.771469617e+02 1.401887650e+03 1.401887657e+03 1.48 6.150180163e+02 6.150180134e+02 1.145957866e+03 1.145957872e+03 2.529029440e+02 2.529029438e+02 1.283186716e+03 1.283186722e+03 1.50 5.544183095e+02 5.544183072e+02 1.047902798e+03 1.047902804e+03 2.305120244e+02 2.305120248e+02 1.175370061e+03 1.175370068e+03 1.52 5.010897749e+02 5.010897728e+02 9.577049815e+02 9.577049866e+02 2.096882827e+02 2.096882829e+02 1.077639012e+03 1.077639018e+03 1.54 4.544305904e+02 4.544305885e+02 8.747341867e+02 8.747341867e+02 1.902586228e+02 1.902586229e+02 9.891242095e+02 9.891242133e+02 1.56 4.138003666e+02 4.138003648e+02 7.984951832e+02 7.984951874e+02 1.721336158e+02 1.721336156e+02 9.088718387e+02 9.088718431e+02 1.58 3.784990526e+02 3.784990510e+02 7.285634918e+02 7.285634937e+02 1.552784922e+02 1.552784922e+02 8.358898417e+02 8.358898457e+02 1.60 3.477528908e+02 3.477528893e+02 6.645186990e+02 6.645187052e+02 1.396758423e+02 1.396758423e+02 7.692379711e+02 7.692379755e+02 1.62 3.207404654e+02 3.207404641e+02 6.059233426e+02 6.059233442e+02 1.253066965e+02 1.253066965e+02 7.081200305e+02 7.081200345e+02 1.64 2.966651123e+02 2.966651111e+02 5.523448702e+02 5.523448728e+02 1.121469891e+02 1.121469891e+02 6.519184556e+02 6.519184593e+02 1.66 2.748534583e+02 2.748534576e+02 5.033908912e+02 5.033908913e+02 1.001667297e+02 1.001667297e+02 6.001387627e+02 6.001387655e+02 1.68 2.548294715e+02 2.548294701e+02 4.587410179e+02 4.587410200e+02 8.932930238e+01 8.932930236e+01 5.523343743e+02 5.523343774e+02 1.70 2.362990199e+02 2.362990187e+02 4.181581791e+02 4.181581801e+02 7.959086518e+01 7.959086515e+01 5.080995212e+02 5.080995235e+02 1.72 2.190599909e+02 2.190599899e+02 3.814661847e+02 3.814661863e+02 7.089987747e+01 7.089987743e+01 4.671046224e+02 4.671046244e+02 1.74 2.029443757e+02 2.029443747e+02 3.485041129e+02 3.485041144e+02 6.319679123e+01 6.319679121e+01 4.291159853e+02 4.291159860e+02 1.76 1.878177065e+02 1.878177062e+02 3.190899730e+02 3.190899743e+02 5.641395270e+01 5.641395275e+01 3.939751624e+02 3.939751637e+02 1.78 1.735890385e+02 1.735890382e+02 2.930076898e+02 2.930076905e+02 5.047578495e+01 5.047578496e+01 3.615575766e+02 3.615575777e+02 1.80 1.602103774e+02 1.602103768e+02 2.700045165e+02 2.700045171e+02 4.529936087e+01 4.529936093e+01 3.317461997e+02 3.317462007e+02 1.82 1.476622454e+02 1.476622450e+02 2.497908600e+02 2.497908609e+02 4.079553385e+01 4.079553373e+01 3.044223204e+02 3.044223211e+02 1.84 1.359350254e+02 1.359350252e+02 2.320427123e+02 2.320427130e+02 3.687084913e+01 3.687084920e+01 2.794646465e+02 2.794646477e+02 1.86 1.250185413e+02 1.250185412e+02 2.164085800e+02 2.164085805e+02 3.343048476e+01 3.343048483e+01 2.567520693e+02 2.567520701e+02 1.88 1.148995235e+02 1.148995234e+02 2.025232709e+02 2.025232713e+02 3.038238116e+01 3.038238110e+01 2.361653459e+02 2.361653465e+02 1.90 1.055609295e+02 1.055609295e+02 1.900304098e+02 1.900304104e+02 2.764247099e+01 2.764247094e+01 2.175853256e+02 2.175853263e+02 1.92 9.698131698e+01 9.698131700e+01 1.786129415e+02 1.786129420e+02 2.514044346e+01 2.514044341e+01 2.008877873e+02 2.008877877e+02 1.94 8.913420437e+01 8.913420442e+01 1.680247209e+02 1.680247212e+02 2.282464146e+01 2.282464141e+01 1.859378214e+02 1.859378218e+02 1.96 8.198745114e+01 8.198745123e+01 1.581074796e+02 1.581074799e+02 2.066338264e+01 2.066338259e+01 1.725870217e+02 1.725870223e+02 1.98 7.550271340e+01 7.550271351e+01 1.487765545e+02 1.487765548e+02 1.864006626e+01 1.864006622e+01 1.606734443e+02 1.606734446e+02 2.00 6.963507111e+01 6.963507123e+01 1.399827777e+02 1.399827780e+02 1.674465795e+01 1.674465791e+01 1.500230311e+02 1.500230314e+02 2.02 6.433298126e+01 6.433298139e+01 1.316843070e+02 1.316843072e+02 1.496873407e+01 1.496873405e+01 1.404529771e+02 1.404529773e+02 2.04 5.953878331e+01 5.953878346e+01 1.238404859e+02 1.238404861e+02 1.330503995e+01 1.330503993e+01 1.317787261e+02 1.317787263e+02 2.06 5.519005110e+01 5.519005130e+01 1.164130142e+02 1.164130144e+02 1.174783921e+01 1.174783919e+01 1.238258221e+02 1.238258223e+02 2.08 5.122209710e+01 5.122209733e+01 1.093672018e+02 1.093672019e+02 1.029292247e+01 1.029292245e+01 1.164450239e+02 1.164450241e+02 2.10 4.757179050e+01 4.757179069e+01 1.026725390e+02 1.026725391e+02 8.937234493e+00 8.937234476e+00 1.095250385e+02 1.095250386e+02 2.12 4.418240806e+01 4.418240825e+01 9.630269483e+01 9.630269496e+01 7.678254643e+00 7.678254627e+00 1.029952418e+02 1.029952420e+02 2.14 4.100842017e+01 4.100842036e+01 9.023553292e+01 9.023553304e+01 6.513475452e+00 6.513475437e+00 9.681529719e+01 9.681529737e+01 2.16 3.801821953e+01 3.801821973e+01 8.445355493e+01 8.445355503e+01 5.440216113e+00 5.440216132e+00 9.095985690e+01 9.095985706e+01 2.18 3.519288469e+01 3.519288489e+01 7.894426351e+01 7.894426359e+01 4.455635038e+00 4.455635034e+00 8.540998495e+01 8.540998509e+01 2.20 3.252137647e+01 3.252137667e+01 7.369961583e+01 7.369961589e+01 3.556739392e+00 3.556739407e+00 8.015093531e+01 8.015093539e+01 2.22 2.999563463e+01 2.999563482e+01 6.871447560e+01 6.871447565e+01 2.740374685e+00 2.740374698e+00 7.517068032e+01 7.517068041e+01 2.24 2.760822173e+01 2.760822191e+01 6.398480725e+01 6.398480728e+01 2.003214566e+00 2.003214550e+00 7.045826586e+01 7.045826593e+01 2.26 2.535173243e+01 2.535173260e+01 5.950651115e+01 5.950651117e+01 1.341754328e+00 1.341754338e+00 6.600282980e+01 6.600282986e+01 2.28 2.321880342e+01 2.321880359e+01 5.527503622e+01 5.527503622e+01 7.523085845e-01 7.523085824e-01 6.179339744e+01 6.179339750e+01 2.30 2.120231237e+01 2.120231253e+01 5.128529064e+01 5.128529064e+01 2.310130475e-01 2.310130335e-01 5.781892091e+01 5.781892096e+01 2.32 1.929562450e+01 1.929562465e+01 4.753158136e+01 4.753158133e+01 -2.261687385e-01 -2.261687503e-01 5.406824442e+01 5.406824446e+01 2.34 1.749285195e+01 1.749285205e+01 4.400755585e+01 4.400755583e+01 -6.234337106e-01 -6.234337117e-01 5.052996757e+01 5.052996761e+01 2.36 1.578907680e+01 1.578907693e+01 4.070615036e+01 4.070615036e+01 -9.651222855e-01 -9.651222798e-01 4.719228204e+01 4.719228207e+01 2.38 1.418046766e+01 1.418046778e+01 3.761954722e+01 3.761954712e+01 -1.255695745e+00 -1.255695755e+00 4.404290846e+01 4.404290849e+01 2.40 1.266422103e+01 1.266422114e+01 3.473914469e+01 3.473914465e+01 -1.499707728e+00 -1.499707731e+00 4.106921841e+01 4.106921842e+01 2.42 1.123830625e+01 1.123830633e+01 3.205554547e+01 3.205554542e+01 -1.701769275e+00 -1.701769275e+00 3.825851715e+01 3.825851716e+01 2.44 9.901085388e+00 9.901085457e+00 2.955856846e+01 2.955856841e+01 -1.866507062e+00 -1.866507064e+00 3.559842008e+01 3.559842009e+01 2.46 8.650966812e+00 8.650966896e+00 2.723729324e+01 2.723729319e+01 -1.998513844e+00 -1.998513845e+00 3.307728250e+01 3.307728251e+01 2.48 7.486226524e+00 7.486226581e+00 2.508014582e+01 2.508014570e+01 -2.102290128e+00 -2.102290129e+00 3.068464079e+01 3.068464079e+01 2.50 6.404979274e+00 6.404979325e+00 2.307503578e+01 2.307503572e+01 -2.182175987e+00 -2.182175987e+00 2.841159719e+01 2.841159719e+01 2.52 5.405187586e+00 5.405187632e+00 2.120955525e+01 2.120955518e+01 -2.242272208e+00 -2.242272208e+00 2.625106238e+01 2.625106237e+01 2.54 4.484658725e+00 4.484658766e+00 1.947124515e+01 1.947124494e+01 -2.286351201e+00 -2.286351201e+00 2.419777337e+01 2.419777337e+01 2.56 3.641037734e+00 3.641037770e+00 1.784792893e+01 1.784792886e+01 -2.317760663e+00 -2.317760663e+00 2.224804513e+01 2.224804513e+01 2.58 2.871802056e+00 2.871802088e+00 1.632810086e+01 1.632810079e+01 -2.339327505e+00 -2.339327505e+00 2.039929332e+01 2.039929329e+01 2.60 2.174258454e+00 2.174258473e+00 1.490133367e+01 1.490133357e+01 -2.353275999e+00 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