# 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 = CdZn # 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 1.449604889e+04 1.449604865e+04 nan nan 0.70 nan nan nan nan 1.217576529e+04 1.217576511e+04 nan nan 0.72 nan nan nan nan 1.027668683e+04 1.027668672e+04 nan nan 0.74 nan nan nan nan 8.711895525e+03 8.711895378e+03 nan nan 0.76 nan nan nan nan 7.412698684e+03 7.412698604e+03 nan nan 0.78 1.490567277e+04 1.490567289e+04 nan nan 6.326764715e+03 6.326764607e+03 nan nan 0.80 1.276960545e+04 1.276960557e+04 nan nan 5.418766103e+03 5.418766029e+03 nan nan 0.82 1.099463159e+04 1.099463166e+04 nan nan 4.662639358e+03 4.662639293e+03 nan nan 0.84 9.513116750e+03 9.513116854e+03 nan nan 4.032664262e+03 4.032664205e+03 nan nan 0.86 8.268440441e+03 8.268440536e+03 1.399072398e+04 1.399072366e+04 3.502693127e+03 3.502693076e+03 1.554188291e+04 1.554188254e+04 0.88 7.214958567e+03 7.214958624e+03 1.220543740e+04 1.220543712e+04 3.050591445e+03 3.050591401e+03 1.351604393e+04 1.351604360e+04 0.90 6.313295798e+03 6.313295878e+03 1.067684210e+04 1.067684185e+04 2.661493952e+03 2.661493913e+03 1.178833355e+04 1.178833324e+04 0.92 5.532566729e+03 5.532566785e+03 9.359438819e+03 9.359438589e+03 2.324482693e+03 2.324482670e+03 1.031058572e+04 1.031058544e+04 0.94 4.851455331e+03 4.851455374e+03 8.216539285e+03 8.216539077e+03 2.031124179e+03 2.031124159e+03 9.044319751e+03 9.044319557e+03 0.96 4.257478824e+03 4.257478871e+03 7.223269018e+03 7.223268831e+03 1.776092496e+03 1.776092479e+03 7.958251169e+03 7.958250996e+03 0.98 3.741688209e+03 3.741688246e+03 6.360505910e+03 6.360505741e+03 1.555314957e+03 1.555314942e+03 7.026389322e+03 7.026389163e+03 1.00 3.294834066e+03 3.294834106e+03 5.610616830e+03 5.610616677e+03 1.364478521e+03 1.364478507e+03 6.224744130e+03 6.224743987e+03 1.02 2.907477722e+03 2.907477759e+03 4.958546517e+03 4.958546378e+03 1.199393957e+03 1.199393944e+03 5.529874447e+03 5.529874279e+03 1.04 2.570845457e+03 2.570845492e+03 4.392422352e+03 4.392422226e+03 1.056661312e+03 1.056661301e+03 4.922182651e+03 4.922182532e+03 1.06 2.277414981e+03 2.277415012e+03 3.901896976e+03 3.901896854e+03 9.335896499e+02 9.335896391e+02 4.387773399e+03 4.387773290e+03 1.08 2.021357722e+03 2.021357748e+03 3.476283778e+03 3.476283667e+03 8.276384437e+02 8.276384336e+02 3.916681082e+03 3.916680983e+03 1.10 1.798405994e+03 1.798406017e+03 3.104537262e+03 3.104537161e+03 7.361194380e+02 7.361194294e+02 3.500827813e+03 3.500827722e+03 1.12 1.604626443e+03 1.604626465e+03 2.776865150e+03 2.776865100e+03 6.564384309e+02 6.564384271e+02 3.133140522e+03 3.133140434e+03 1.14 1.435909088e+03 1.435909108e+03 2.486511460e+03 2.486511414e+03 5.865786245e+02 5.865786215e+02 2.807468846e+03 2.807468747e+03 1.16 1.288409967e+03 1.288409986e+03 2.229519822e+03 2.229519745e+03 5.251856714e+02 5.251856600e+02 2.518656197e+03 2.518656123e+03 1.18 1.159067632e+03 1.159067649e+03 2.002862577e+03 2.002862538e+03 4.712196263e+02 4.712196168e+02 2.262489603e+03 2.262489553e+03 1.20 1.045496142e+03 1.045496158e+03 1.803526398e+03 1.803526362e+03 4.237794251e+02 4.237794220e+02 2.035186020e+03 2.035185990e+03 1.22 9.455391611e+02 9.455391739e+02 1.628350185e+03 1.628350127e+03 3.820493367e+02 3.820493339e+02 1.833048307e+03 1.833048279e+03 1.24 8.570828666e+02 8.570828786e+02 1.473930867e+03 1.473930837e+03 3.452218496e+02 3.452218471e+02 1.652734346e+03 1.652734271e+03 1.26 7.780563265e+02 7.780563397e+02 1.336773883e+03 1.336773814e+03 3.124834782e+02 3.124834759e+02 1.491634306e+03 1.491634259e+03 1.28 7.066696076e+02 7.066696180e+02 1.213790653e+03 1.213790627e+03 2.831105424e+02 2.831105402e+02 1.347834322e+03 1.347834310e+03 1.30 6.416832272e+02 6.416832369e+02 1.102783521e+03 1.102783497e+03 2.565707060e+02 2.565707040e+02 1.219786738e+03 1.219786708e+03 1.32 5.823288828e+02 5.823288918e+02 1.002405594e+03 1.002405569e+03 2.325067203e+02 2.325067179e+02 1.106055831e+03 1.106055794e+03 1.34 5.280247482e+02 5.280247566e+02 9.117430218e+02 9.117429727e+02 2.106540052e+02 2.106540039e+02 1.005147795e+03 1.005147753e+03 1.36 4.782893700e+02 4.782893778e+02 8.300640707e+02 8.300640488e+02 1.908147572e+02 1.908147560e+02 9.154611987e+02 9.154611796e+02 1.38 4.327638043e+02 4.327638116e+02 7.566997113e+02 7.566997028e+02 1.728434463e+02 1.728434460e+02 8.353552277e+02 8.353552099e+02 1.40 3.911984374e+02 3.911984441e+02 6.909442672e+02 6.909442421e+02 1.566080740e+02 1.566080708e+02 7.632947409e+02 7.632947242e+02 1.42 3.534015597e+02 3.534015660e+02 6.320035489e+02 6.320035413e+02 1.419614481e+02 1.419614478e+02 6.979986070e+02 6.979985757e+02 1.44 3.191843129e+02 3.191843188e+02 5.790087239e+02 5.790087075e+02 1.287373378e+02 1.287373364e+02 6.384938451e+02 6.384938257e+02 1.46 2.883353084e+02 2.883353139e+02 5.310668040e+02 5.310668064e+02 1.167569791e+02 1.167569782e+02 5.840623336e+02 5.840623156e+02 1.48 2.606209096e+02 2.606209147e+02 4.873294190e+02 4.873294047e+02 1.058401509e+02 1.058401502e+02 5.341963883e+02 5.341963637e+02 1.50 2.357936595e+02 2.357936642e+02 4.470639259e+02 4.470639125e+02 9.582040088e+01 9.582040015e+01 4.885569074e+02 4.885568881e+02 1.52 2.136046496e+02 2.136046573e+02 4.097114322e+02 4.097114198e+02 8.656320369e+01 8.656320302e+01 4.468772428e+02 4.468772282e+02 1.54 1.938173818e+02 1.938173881e+02 3.749162102e+02 3.749162117e+02 7.797948560e+01 7.797948498e+01 4.088934249e+02 4.088934115e+02 1.56 1.762171428e+02 1.762171461e+02 3.424924700e+02 3.424924592e+02 7.001999541e+01 7.001999484e+01 3.743298644e+02 3.743298490e+02 1.58 1.606080229e+02 1.606080260e+02 3.123294059e+02 3.123293950e+02 6.265293811e+01 6.265293788e+01 3.428962009e+02 3.428961940e+02 1.60 1.467959263e+02 1.467959322e+02 2.843255223e+02 2.843255122e+02 5.584962894e+01 5.584962937e+01 3.142879508e+02 3.142879396e+02 1.62 1.345703175e+02 1.345703231e+02 2.583794932e+02 2.583794882e+02 4.958321591e+01 4.958321631e+01 2.881984895e+02 2.881984791e+02 1.64 1.237000144e+02 1.237000170e+02 2.343957992e+02 2.343957906e+02 4.383004041e+01 4.383004023e+01 2.643399698e+02 2.643399583e+02 1.66 1.139432905e+02 1.139432925e+02 2.122897309e+02 2.122897229e+02 3.857014043e+01 3.857014027e+01 2.424635166e+02 2.424635076e+02 1.68 1.050676162e+02 1.050676185e+02 1.919888436e+02 1.919888362e+02 3.378619567e+01 3.378619598e+01 2.223684028e+02 2.223683929e+02 1.70 9.687579753e+01 9.687579967e+01 1.734297378e+02 1.734297341e+02 2.946129981e+01 2.946130009e+01 2.038938027e+02 2.038937949e+02 1.72 8.922938727e+01 8.922938929e+01 1.565519556e+02 1.565519521e+02 2.557707396e+01 2.557707377e+01 1.869002911e+02 1.869002840e+02 1.74 8.205380091e+01 8.205380280e+01 1.412917630e+02 1.412917572e+02 2.211299818e+01 2.211299800e+01 1.712587659e+02 1.712587635e+02 1.76 7.531744480e+01 7.531744658e+01 1.275778246e+02 1.275778192e+02 1.904636817e+01 1.904636802e+01 1.568526056e+02 1.568526005e+02 1.78 6.900287720e+01 6.900287887e+01 1.153296488e+02 1.153296460e+02 1.635237362e+01 1.635237347e+01 1.435838371e+02 1.435838336e+02 1.80 6.309347896e+01 6.309348052e+01 1.044576560e+02 1.044576534e+02 1.400425198e+01 1.400425185e+01 1.313741669e+02 1.313741633e+02 1.82 5.757199150e+01 5.757199296e+01 9.486370994e+01 9.486370564e+01 1.197351954e+01 1.197351943e+01 1.201582168e+02 1.201582134e+02 1.84 5.242108213e+01 5.242108322e+01 8.644192961e+01 8.644192702e+01 1.023027809e+01 1.023027803e+01 1.098759279e+02 1.098759239e+02 1.86 4.762409266e+01 4.762409369e+01 7.907978616e+01 7.907978372e+01 8.743597336e+00 8.743597283e+00 1.004702174e+02 1.004702154e+02 1.88 4.316579561e+01 4.316579632e+01 7.265946201e+01 7.265945973e+01 7.481981268e+00 7.481981221e+00 9.188725535e+01 9.188725111e+01 1.90 3.903289418e+01 3.903289506e+01 6.705951666e+01 6.705951451e+01 6.413945387e+00 6.413945346e+00 8.407664663e+01 8.407664491e+01 1.92 3.521396499e+01 3.521396582e+01 6.215698162e+01 6.215697961e+01 5.508754296e+00 5.508754259e+00 7.699136016e+01 7.699135710e+01 1.94 3.169870031e+01 3.169870108e+01 5.783036995e+01 5.783036805e+01 4.737381507e+00 4.737381475e+00 7.058702965e+01 7.058702816e+01 1.96 2.847674941e+01 2.847675030e+01 5.396451893e+01 5.396451714e+01 4.073712345e+00 4.073712317e+00 6.482058231e+01 6.482057917e+01 1.98 2.553679181e+01 2.553679247e+01 5.045786142e+01 5.045785973e+01 3.495859249e+00 3.495859240e+00 5.964878403e+01 5.964878272e+01 2.00 2.286616133e+01 2.286616194e+01 4.723050468e+01 4.723050308e+01 2.987178810e+00 2.987178839e+00 5.502710552e+01 5.502710383e+01 2.02 2.045077692e+01 2.045077748e+01 4.422862921e+01 4.422862771e+01 2.536342106e+00 2.536342130e+00 5.090855267e+01 5.090855137e+01 2.04 1.827514900e+01 1.827514952e+01 4.142116503e+01 4.142116362e+01 2.136083881e+00 2.136083853e+00 4.724269017e+01 4.724268858e+01 2.06 1.632244652e+01 1.632244701e+01 3.879046788e+01 3.879046655e+01 1.781309683e+00 1.781309699e+00 4.397557845e+01 4.397557727e+01 2.08 1.457465108e+01 1.457465152e+01 3.632438997e+01 3.632438871e+01 1.467874457e+00 1.467874454e+00 4.105095823e+01 4.105095711e+01 2.10 1.301282968e+01 1.301283009e+01 3.401317336e+01 3.401317217e+01 1.192146163e+00 1.192146173e+00 3.841251598e+01 3.841251492e+01 2.12 1.161756114e+01 1.161756151e+01 3.184814116e+01 3.184814054e+01 9.506480055e-01 9.506479945e-01 3.600708534e+01 3.600708434e+01 2.14 1.036954266e+01 1.036954300e+01 2.982063608e+01 2.982063489e+01 7.398024635e-01 7.398024543e-01 3.378837086e+01 3.378836991e+01 2.16 9.250371037e+00 9.250371344e+00 2.792151897e+01 2.792151784e+01 5.559418039e-01 5.559418030e-01 3.172013916e+01 3.172013826e+01 2.18 8.243420097e+00 8.243420305e+00 2.614116122e+01 2.614116014e+01 3.954304294e-01 3.954304255e-01 2.977734318e+01 2.977734232e+01 2.20 7.334619338e+00 7.334619588e+00 2.446959224e+01 2.446959174e+01 2.547533233e-01 2.547533234e-01 2.794423840e+01 2.794423759e+01 2.22 6.512825667e+00 6.512825834e+00 2.289671923e+01 2.289671780e+01 1.305908958e-01 1.305908912e-01 2.621064485e+01 2.621064408e+01 2.24 5.769503052e+00 5.769503250e+00 2.141262289e+01 2.141262244e+01 1.990731386e-02 1.990731337e-02 2.456906145e+01 2.456906091e+01 2.26 5.097768272e+00 5.097768446e+00 2.000793964e+01 2.000793922e+01 -7.994889976e-02 -7.994890001e-02 2.301359571e+01 2.301359545e+01 2.28 4.491393050e+00 4.491393088e+00 1.867427760e+01 1.867427720e+01 -1.711452155e-01 -1.711452156e-01 2.153950940e+01 2.153950844e+01 2.30 3.944389892e+00 3.944390023e+00 1.740461741e+01 1.740461702e+01 -2.552909570e-01 -2.552909570e-01 2.014278999e+01 2.014278998e+01 2.32 3.451095639e+00 3.451095751e+00 1.619358658e+01 1.619358583e+01 -3.334227148e-01 -3.334227148e-01 1.881985744e+01 1.881985743e+01 2.34 3.006343123e+00 3.006343218e+00 1.503749711e+01 1.503749677e+01 -4.060801025e-01 -4.060801025e-01 1.756736889e+01 1.756736908e+01 2.36 2.605588872e+00 2.605588911e+00 1.393408607e+01 1.393408610e+01 -4.734742071e-01 -4.734742071e-01 1.638205050e+01 1.638205080e+01 2.38 2.244960078e+00 2.244960095e+00 1.288201634e+01 1.288201594e+01 -5.356969008e-01 -5.356969008e-01 1.526057885e+01 1.526057860e+01 2.40 1.921183277e+00 1.921183330e+00 1.188034950e+01 1.188034912e+01 -5.928750922e-01 -5.928750922e-01 1.419956440e+01 1.419956416e+01 2.42 1.631391859e+00 1.631391891e+00 1.092821829e+01 1.092821794e+01 -6.452058549e-01 -6.452058549e-01 1.319560809e+01 1.319560750e+01 2.44 1.372876882e+00 1.372876898e+00 1.002472684e+01 1.002472651e+01 -6.929145614e-01 -6.929145614e-01 1.224537071e+01 1.224537065e+01 2.46 1.142899086e+00 1.142899105e+00 9.168945230e+00 9.168944919e+00 -7.362215292e-01 -7.362215292e-01 1.134564525e+01 1.134564499e+01 2.48 9.386424647e-01 9.386424789e-01 8.359906044e+00 8.359905753e+00 -7.753351904e-01 -7.753351904e-01 1.049341533e+01 1.049341509e+01 2.50 7.572697971e-01 7.572698074e-01 7.596596947e+00 7.596596676e+00 -8.104524852e-01 -8.104524852e-01 9.685900492e+00 9.685900194e+00 2.52 5.959879725e-01 5.959879797e-01 6.877953552e+00 6.877953299e+00 -8.417596574e-01 -8.417596574e-01 8.920576670e+00 8.920576461e+00 2.54 4.520982108e-01 4.520982156e-01 6.202853044e+00 6.202852810e+00 -8.694330020e-01 -8.694330020e-01 8.195181753e+00 8.195181556e+00 2.56 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